MiMeDB: Showing metabocard for Flavin mononucleotide (MMDBc0000570)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:40:46 UTC

Update Date

2022-08-31 06:09:58 UTC

Metabolite ID

MMDBc0000570

Metabolite Identification

Common Name

Flavin mononucleotide

Description

Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as the prosthetic group of various oxidoreductases, including NADH dehydrogenase, as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, a reversible interconversion of the oxidized (FMN), semiquinone (FMNH), and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. In its role as blue-light photo receptor, (oxidized) FMN stands out from the 'conventional' photo receptors as the signaling state and not an E/Z isomerization. It is the principal form in which riboflavin is found in cells and tissues. It requires more energy to produce, but is more soluble than riboflavin. Flavin mononucleotide belongs to the class of organic compounds known as flavin nucleotides. These are nucleotides containing a flavin moiety. Flavin is a compound that contains the tricyclic isoalloxazine ring system, which bears 2 oxo groups at the 2- and 4-positions. Flavin mononucleotide exists in all living species, ranging from bacteria to humans. Within humans, flavin mononucleotide participates in a number of enzymatic reactions. In particular, formic acid and flavin mononucleotide can be biosynthesized from FMNH2; which is catalyzed by the enzyme lanosterol 14-alpha demethylase. In addition, formic acid and flavin mononucleotide can be biosynthesized from FMNH2 through the action of the enzyme lanosterol 14-alpha demethylase. In humans, flavin mononucleotide is involved in bloch pathway (cholesterol biosynthesis). Outside of the human body, flavin mononucleotide has been detected, but not quantified in several different foods, such as mandarin orange (clementine, tangerine), horseradish tree, black elderberries, angelica, and ostrich ferns.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309042000242D          

 31 33  0  0  1  0            999 V2000
   -5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 22 29  1  1  0  0  0
 21 30  1  6  0  0  0
 20 31  1  1  0  0  0
M  END

HMDB0001520
     RDKit          3D
Flavin mononucleotide
 52 54  0  0  0  0  0  0  0  0999 V2000
   -5.4563    2.6957   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858    1.6916   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669    0.3758   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868   -0.5882   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0236   -1.8768   -0.3205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -2.8153   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597   -4.1718   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072   -4.5088   -0.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716   -5.0558   -0.0842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546   -4.6451    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -5.5687    0.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471   -3.3518    0.5092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774   -2.4147    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -1.1177    0.5121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033   -0.7790    0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185   -0.5223   -0.2408 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9128   -1.6317   -1.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -0.0831    0.3037 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9084    1.0546    1.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    0.3492   -0.7835 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3921   -0.7522   -1.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109    0.7435   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653    1.0980   -1.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139    1.5327   -0.3524 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.4267    0.2968    0.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5675    2.6361    0.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8705    2.1637   -1.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049   -0.2053    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347    1.1267    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1251    2.0568    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644    3.5168    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0686    3.6677   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1298    2.2999   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0600    2.7523    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6613    0.0912   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685   -6.0909   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387   -1.6616    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660    0.0342    1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524    0.3159   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799   -2.2889   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287   -0.8770    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339    1.6355    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    1.1625   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -1.4547   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    1.5609    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011   -0.1441    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103    3.1105    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6202    1.5601   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629    1.4610    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    3.6541    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308    4.0424   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007    3.9192    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 14 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30  2  1  0
 28  4  2  0
 13  6  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  9 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  6
 17 40  1  0
 18 41  1  1
 19 42  1  0
 20 43  1  6
 21 44  1  0
 22 45  1  0
 22 46  1  0
 26 47  1  0
 27 48  1  0
 29 49  1  0
 31 50  1  0
 31 51  1  0
 31 52  1  0
M  END


  Mrv1652309042000242D          

 31 33  0  0  1  0            999 V2000
   -5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 22 29  1  1  0  0  0
 21 30  1  6  0  0  0
 20 31  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000570

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=NC(=O)NC(=O)C1=N2

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1

> <INCHI_KEY>
FVTCRASFADXXNN-SCRDCRAPSA-N

> <FORMULA>
C17H21N4O9P

> <MOLECULAR_WEIGHT>
456.3438

> <EXACT_MASS>
456.104614802

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.18863753153134

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-1.0401062913333337

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
5.861669782552471

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4921020390081319

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6107860700389316

> <JCHEM_POLAR_SURFACE_AREA>
201.57999999999998

> <JCHEM_REFRACTIVITY>
107.14129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
riboflavin 5'-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001520
     RDKit          3D
Flavin mononucleotide
 52 54  0  0  0  0  0  0  0  0999 V2000
   -5.4563    2.6957   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858    1.6916   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669    0.3758   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868   -0.5882   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0236   -1.8768   -0.3205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -2.8153   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597   -4.1718   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072   -4.5088   -0.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716   -5.0558   -0.0842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546   -4.6451    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -5.5687    0.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471   -3.3518    0.5092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774   -2.4147    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -1.1177    0.5121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033   -0.7790    0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185   -0.5223   -0.2408 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9128   -1.6317   -1.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -0.0831    0.3037 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9084    1.0546    1.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    0.3492   -0.7835 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3921   -0.7522   -1.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109    0.7435   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653    1.0980   -1.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139    1.5327   -0.3524 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.4267    0.2968    0.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5675    2.6361    0.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8705    2.1637   -1.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049   -0.2053    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347    1.1267    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1251    2.0568    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644    3.5168    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0686    3.6677   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1298    2.2999   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0600    2.7523    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6613    0.0912   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685   -6.0909   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387   -1.6616    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660    0.0342    1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524    0.3159   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799   -2.2889   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287   -0.8770    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339    1.6355    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    1.1625   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -1.4547   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    1.5609    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011   -0.1441    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103    3.1105    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6202    1.5601   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629    1.4610    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    3.6541    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308    4.0424   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007    3.9192    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 14 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30  2  1  0
 28  4  2  0
 13  6  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  9 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  6
 17 40  1  0
 18 41  1  1
 19 42  1  0
 20 43  1  6
 21 44  1  0
 22 45  1  0
 22 46  1  0
 26 47  1  0
 27 48  1  0
 29 49  1  0
 31 50  1  0
 31 51  1  0
 31 52  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -6.668  -3.850   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0       5.335  -1.540   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.105  -2.874   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.565  -0.206   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    5   10   19                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   10   18                                                  
CONECT   18   17    4                                                       
CONECT   19    9   20                                                       
CONECT   20   19   21   31                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   22                                                            
CONECT   30   21                                                            
CONECT   31   20                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0001520
HETATM    1  C1  UNL     1      -5.456   2.696  -0.385  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.386   1.692  -0.144  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.667   0.376  -0.332  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.687  -0.588  -0.116  1.00  0.00           C  
HETATM    5  N1  UNL     1      -4.024  -1.877  -0.321  1.00  0.00           N  
HETATM    6  C5  UNL     1      -3.106  -2.815  -0.122  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.360  -4.172  -0.308  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.507  -4.509  -0.678  1.00  0.00           O  
HETATM    9  N2  UNL     1      -2.372  -5.056  -0.084  1.00  0.00           N  
HETATM   10  C7  UNL     1      -1.155  -4.645   0.313  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.294  -5.569   0.495  1.00  0.00           O  
HETATM   12  N3  UNL     1      -0.847  -3.352   0.509  1.00  0.00           N  
HETATM   13  C8  UNL     1      -1.777  -2.415   0.307  1.00  0.00           C  
HETATM   14  N4  UNL     1      -1.442  -1.118   0.512  1.00  0.00           N  
HETATM   15  C9  UNL     1      -0.103  -0.779   0.939  1.00  0.00           C  
HETATM   16  C10 UNL     1       0.818  -0.522  -0.241  1.00  0.00           C  
HETATM   17  O3  UNL     1       0.913  -1.632  -1.046  1.00  0.00           O  
HETATM   18  C11 UNL     1       2.166  -0.083   0.304  1.00  0.00           C  
HETATM   19  O4  UNL     1       1.908   1.055   1.103  1.00  0.00           O  
HETATM   20  C12 UNL     1       3.101   0.349  -0.784  1.00  0.00           C  
HETATM   21  O5  UNL     1       3.392  -0.752  -1.615  1.00  0.00           O  
HETATM   22  C13 UNL     1       4.411   0.744  -0.137  1.00  0.00           C  
HETATM   23  O6  UNL     1       5.365   1.098  -1.093  1.00  0.00           O  
HETATM   24  P1  UNL     1       6.814   1.533  -0.352  1.00  0.00           P  
HETATM   25  O7  UNL     1       7.427   0.297   0.249  1.00  0.00           O  
HETATM   26  O8  UNL     1       6.568   2.636   0.905  1.00  0.00           O  
HETATM   27  O9  UNL     1       7.871   2.164  -1.486  1.00  0.00           O  
HETATM   28  C14 UNL     1      -2.405  -0.205   0.298  1.00  0.00           C  
HETATM   29  C15 UNL     1      -2.135   1.127   0.484  1.00  0.00           C  
HETATM   30  C16 UNL     1      -3.125   2.057   0.262  1.00  0.00           C  
HETATM   31  C17 UNL     1      -2.864   3.517   0.456  1.00  0.00           C  
HETATM   32  H1  UNL     1      -5.069   3.668  -0.708  1.00  0.00           H  
HETATM   33  H2  UNL     1      -6.130   2.300  -1.200  1.00  0.00           H  
HETATM   34  H3  UNL     1      -6.060   2.752   0.553  1.00  0.00           H  
HETATM   35  H4  UNL     1      -5.661   0.091  -0.652  1.00  0.00           H  
HETATM   36  H5  UNL     1      -2.569  -6.091  -0.227  1.00  0.00           H  
HETATM   37  H6  UNL     1       0.339  -1.662   1.499  1.00  0.00           H  
HETATM   38  H7  UNL     1      -0.066   0.034   1.686  1.00  0.00           H  
HETATM   39  H8  UNL     1       0.452   0.316  -0.868  1.00  0.00           H  
HETATM   40  H9  UNL     1       1.580  -2.289  -0.787  1.00  0.00           H  
HETATM   41  H10 UNL     1       2.629  -0.877   0.891  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.234   1.636   0.674  1.00  0.00           H  
HETATM   43  H12 UNL     1       2.709   1.163  -1.406  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.815  -1.455  -1.053  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.236   1.561   0.603  1.00  0.00           H  
HETATM   46  H15 UNL     1       4.801  -0.144   0.395  1.00  0.00           H  
HETATM   47  H16 UNL     1       5.710   3.111   0.830  1.00  0.00           H  
HETATM   48  H17 UNL     1       8.620   1.560  -1.648  1.00  0.00           H  
HETATM   49  H18 UNL     1      -1.163   1.461   0.799  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.917   3.654   1.019  1.00  0.00           H  
HETATM   51  H20 UNL     1      -2.831   4.042  -0.522  1.00  0.00           H  
HETATM   52  H21 UNL     1      -3.701   3.919   1.059  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   30
CONECT    3    4   35
CONECT    4    5   28   28
CONECT    5    6    6
CONECT    6    7   13
CONECT    7    8    8    9
CONECT    9   10   36
CONECT   10   11   11   12
CONECT   12   13   13
CONECT   13   14
CONECT   14   15   28
CONECT   15   16   37   38
CONECT   16   17   18   39
CONECT   17   40
CONECT   18   19   20   41
CONECT   19   42
CONECT   20   21   22   43
CONECT   21   44
CONECT   22   23   45   46
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   26   47
CONECT   27   48
CONECT   28   29
CONECT   29   30   30   49
CONECT   30   31
CONECT   31   50   51   52
END

HMDB0001520
     RDKit          3D
Flavin mononucleotide
 52 54  0  0  0  0  0  0  0  0999 V2000
   -5.4563    2.6957   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858    1.6916   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669    0.3758   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868   -0.5882   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0236   -1.8768   -0.3205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -2.8153   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597   -4.1718   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072   -4.5088   -0.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716   -5.0558   -0.0842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546   -4.6451    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -5.5687    0.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471   -3.3518    0.5092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774   -2.4147    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -1.1177    0.5121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033   -0.7790    0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185   -0.5223   -0.2408 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9128   -1.6317   -1.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -0.0831    0.3037 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9084    1.0546    1.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    0.3492   -0.7835 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3921   -0.7522   -1.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109    0.7435   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653    1.0980   -1.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139    1.5327   -0.3524 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.4267    0.2968    0.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5675    2.6361    0.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8705    2.1637   -1.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049   -0.2053    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347    1.1267    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1251    2.0568    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644    3.5168    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0686    3.6677   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1298    2.2999   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0600    2.7523    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6613    0.0912   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685   -6.0909   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387   -1.6616    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660    0.0342    1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524    0.3159   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799   -2.2889   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287   -0.8770    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339    1.6355    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    1.1625   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -1.4547   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    1.5609    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011   -0.1441    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103    3.1105    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6202    1.5601   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629    1.4610    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    3.6541    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308    4.0424   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007    3.9192    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 14 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30  2  1  0
 28  4  2  0
 13  6  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  9 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  6
 17 40  1  0
 18 41  1  1
 19 42  1  0
 20 43  1  6
 21 44  1  0
 22 45  1  0
 22 46  1  0
 26 47  1  0
 27 48  1  0
 29 49  1  0
 31 50  1  0
 31 51  1  0
 31 52  1  0
M  END

Synonyms

Value	Source
Riboflavin 5'-(dihydrogen phosphate)	ChEBI
Riboflavin 5'-monophosphate	ChEBI
Riboflavin 5'-phosphate	ChEBI
Riboflavin monophosphate	ChEBI
Riboflavin-5-phosphate	ChEBI
Riboflavine dihydrogen phosphate	ChEBI
Riboflavin 5'-(dihydrogen phosphoric acid)	Generator
Riboflavin 5'-monophosphoric acid	Generator
Riboflavin 5'-phosphoric acid	Generator
Riboflavin monophosphoric acid	Generator
Riboflavin-5-phosphoric acid	Generator
Riboflavine dihydrogen phosphoric acid	Generator
Flanin	HMDB
Flavine mononucleotide	HMDB
Flavol	HMDB
FMN	HMDB
Riboflavin	HMDB
Riboflavin mononucleotide	HMDB
Riboflavin phosphate	HMDB
Riboflavin-5'-phosphate na	HMDB
Riboflavine 5'-monophosphate	HMDB
Riboflavine 5'-phosphate	HMDB
Riboflavine monophosphate	HMDB
Riboflavine phosphate	HMDB
Riboflavine-5'-phosphate	HMDB
Vitamin b2 phosphate	HMDB
5'-monoPhosphate, riboflavin	HMDB
5'-Phosphate, riboflavin	HMDB
Flavin mononucleotide sodium salt	HMDB
Mononucleotide, riboflavin	HMDB
Flavin mononucleotide monosodium salt	HMDB
Flavin mononucleotide monosodium salt, dihydrate	HMDB
Phosphate, sodium riboflavin	HMDB
Riboflavin 5' phosphate	HMDB
Riboflavin phosphate, sodium	HMDB
Mononucleotide, flavin	HMDB
Riboflavin 5' monophosphate	HMDB
Flavin mononucleotide disodium salt	HMDB
Sodium riboflavin phosphate	HMDB

Molecular Formula

C₁₇H₂₁N₄O₉P

Average Mass

456.3438

Monoisotopic Mass

456.104614802

IUPAC Name

{[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}phosphonic acid

Traditional Name

riboflavin 5'-phosphate

CAS Registry Number

Not Available

SMILES

CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=NC(=O)NC(=O)C1=N2

InChI Identifier

InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1

InChI Key

FVTCRASFADXXNN-SCRDCRAPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavin nucleotides. These are nucleotides containing a flavin moiety. Flavin is a compound that contains the tricyclic isoalloxazine ring system, which bears 2 oxo groups at the 2- and 4-positions.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Flavin nucleotides

Sub Class

Not Available

Direct Parent

Flavin nucleotides

Alternative Parents

Substituents

Flavin nucleotide
Flavin
Isoalloxazine
Diazanaphthalene
Pteridine
Quinoxaline
Monoalkyl phosphate
Pyrimidone
Pyrazine
Organic phosphoric acid derivative
Phosphoric acid ester
Benzenoid
Alkyl phosphate
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Secondary alcohol
Lactam
Azacycle
Polyol
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

flavin mononucleotide (CHEBI:17621 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.67 g/L	ALOGPS
logP	-0.78	ALOGPS
logP	-1	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	1.49	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.58 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	107.14 m³·mol⁻¹	ChemAxon
Polarizability	42.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-007d-6931400000-cad44822b1dfefb25732	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0592-6901126000-2ec87848003ebe8e438d	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative	splash10-0002-9000200000-bc07cc2b3950f70a9db3	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0002-9000200000-bc07cc2b3950f70a9db3	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 10V, positive	splash10-0a4i-0000900000-6e5ca4123f461d0e208d	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 16V, positive	splash10-0a4i-0000900000-f1a0fdd1328522519b91	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 24V, positive	splash10-0a4r-2028900000-899e2dcd3bfb217b5766	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 32V, positive	splash10-052f-7289200000-ebb8d8c94ce8d3a5fb86	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 41V, positive	splash10-0006-9782000000-786258c7a5f6feda99e2	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 53V, positive	splash10-00dj-4910000000-e978502607653ec51659	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 66V, positive	splash10-006t-3900000000-cd1a65145bae541f2919	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 78V, positive	splash10-0002-3900000000-9be5fed1e1eb535085f6	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 91V, positive	splash10-0fr2-4900000000-d58071130f19cd6bc833	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 107V, positive	splash10-0ktb-7900000000-c3b2300acb88daf0d14f	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 124V, positive	splash10-052b-9700000000-e2c1ef96f28d92a23db4	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 149V, positive	splash10-0kbb-9300000000-91cbf6b5c1f4e37d016a	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 31V, positive	splash10-000i-0000900000-b60cf8984dd78397651e	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 31V, positive	splash10-00kf-0096000000-9690dc0d4d8c890d6900	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 31V, positive	splash10-0fka-0960000000-6d860483a67d4bd784ab	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 31V, positive	splash10-0002-0019000000-60cf80bbeab6e68f82d5	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 31V, positive	splash10-004i-0009000000-eea6861c71c50e5ce846	2020-07-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0134900000-c3ae39f771e510a09ae6	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2391100000-1b8212d4ae35c1e1f1f2	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-1090000000-8948e075f379e327a852	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03kc-9251600000-e0759dcc125b6178b7f2	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-9120000000-656647e95148b2404066	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-4778caa348b1cda5e72c	2016-09-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		2012-12-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum
2D NMR	[¹H, ¹H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental)		2012-12-04	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Erythrocyte
Eye Lens
Feces
Placenta
Platelet
Skeletal Muscle

Tissue Locations

Erythrocyte
Eye Lens
Placenta
Platelet
Skeletal Muscle

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191767	Lysosomal acid phosphatase	Enzyme	P11117	Homo sapiens
MMDBp0191768	Low molecular weight phosphotyrosine protein phosphatase	Enzyme	P24666	Homo sapiens
MMDBp0191770	Tartrate-resistant acid phosphatase type 5	Unknown	P13686	Homo sapiens
MMDBp0191771	Prostatic acid phosphatase	Enzyme	P15309	Homo sapiens
MMDBp0191790	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	Unknown	P22413	Homo sapiens
MMDBp0191806	Lathosterol oxidase	Unknown	O75845	Homo sapiens
MMDBp0191854	NADPH--cytochrome P450 reductase	Unknown	P16435	Homo sapiens
MMDBp0191855	Dihydroorotate dehydrogenase (quinone), mitochondrial	Unknown	Q02127	Homo sapiens
MMDBp0191857	NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial	Unknown	P49821	Homo sapiens
MMDBp0191865	Ectonucleotide pyrophosphatase/phosphodiesterase family member 3	Unknown	O14638	Homo sapiens
MMDBp0192087	Methionine synthase reductase	Unknown	Q9UBK8	Homo sapiens
MMDBp0192313	Pyridoxine-5'-phosphate oxidase	Unknown	Q9NVS9	Homo sapiens
MMDBp0192340	Flavin reductase (NADPH)	Unknown	P30043	Homo sapiens
MMDBp0192365	Dihydropyrimidine dehydrogenase [NADP(+)]	Unknown	Q12882	Homo sapiens
MMDBp0192407	Hydroxyacid oxidase 1	Unknown	Q9UJM8	Homo sapiens
MMDBp0192408	Hydroxyacid oxidase 2	Unknown	Q9NYQ3	Homo sapiens
MMDBp0192413	Sarcosine dehydrogenase, mitochondrial	Unknown	Q9UL12	Homo sapiens
MMDBp0192544	Nitric oxide synthase, inducible	Unknown	P35228	Homo sapiens
MMDBp0192546	Nitric oxide synthase, brain	Unknown	P29475	Homo sapiens
MMDBp0192547	Nitric oxide synthase, endothelial	Unknown	P29474	Homo sapiens
MMDBp0192668	Riboflavin kinase	Unknown	Q969G6	Homo sapiens
MMDBp0192824	Ribosomal protein S6 kinase alpha-4	Unknown	O75676	Homo sapiens
MMDBp0192851	Serine/threonine-protein kinase Sgk1	Unknown	O00141	Homo sapiens
MMDBp0193823	Phosphopantothenoylcysteine decarboxylase	Unknown	Q96CD2	Homo sapiens
MMDBp0194109	Lysophosphatidic acid phosphatase type 6	Enzyme	Q9NPH0	Homo sapiens
MMDBp0194187	FAD synthase	Unknown	Q8NFF5	Homo sapiens
MMDBp0195049	NADPH-dependent diflavin oxidoreductase 1	Unknown	Q9UHB4	Homo sapiens
MMDBp0195066	Iodotyrosine dehalogenase 1	Unknown	Q6PHW0	Homo sapiens
MMDBp0195067	tRNA wybutosine-synthesizing protein 1 homolog	Unknown	Q9NV66	Homo sapiens
MMDBp0195068	tRNA wybutosine-synthesizing protein 1 homolog B	Unknown	Q6NUM6	Homo sapiens
MMDBp0196039	Testicular acid phosphatase	Enzyme	Q9BZG2	Homo sapiens
MMDBp0196206	Putative uncharacterized protein ACP1	Enzyme	B5MCC7	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank
Nitric Oxide Signaling Pathway
Ion Channels and Their Functional Role in Vascular Endothelium
Succinate Signalling During Inflammation
Mevalonate Pathway
Bloch Pathway (Cholesterol Biosynthesis)

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0000202	Flavin mononucleotide	Phosphate	Acid phosphatase 1, soluble	Acid Phosphatase (FMN)	VMH	8522318
MMDBr0001132	FAD	Adenosine monophosphate	Ectonucleotide pyrophosphatase/phosphodiesterase 1	FAD Diphosphatase	VMH	1315502
MMDBr0005470	FAD	Adenosine monophosphate	Ectonucleotide pyrophosphatase/phosphodiesterase 1	FAD Diphosphatase	VMH	30371894
MMDBr0005475	Flavin mononucleotide	Phosphate	Acid phosphatase 1, soluble	Acid Phosphatase (FMN), Extracellular	VMH	30371894
MMDBr0007060	Flavin mononucleotide	Reduced FMN	Not Available	FMN reductase	VMH	30371894
MMDBr0007404	Adenosine triphosphate	FAD	Not Available	FMN Adenylyltransferase	VMH	30371894
MMDBr0007561	Adenosine triphosphate	ADP	Not Available	Riboflavin Kinase	VMH	30371894
MMDBr0007619	L-Aspartic acid	Reduced FMN	Not Available	L-aspartate oxidase	VMH	30371894
MMDBr0008156	Reduced FMN	Flavin mononucleotide	Not Available	FMNH2-dependent monooxygenase	VMH	30371894
MMDBr0008157	Reduced FMN	Formaldehyde	Not Available	FMNH2-dependent monooxygenase (methanesulfonate)	VMH	30371894
MMDBr0008158	Ethanesulfonate	Acetaldehyde	Not Available	FMNH2-dependent monooxygenase (ethanesulfonate)	VMH	30371894
MMDBr0008159	Butanesulfonate	Butanal	Not Available	FMNH2-dependent monooxygenase (butanesulfonate)	VMH	30371894
MMDBr0008160	Reduced FMN	Flavin mononucleotide	Not Available	FMNH2-dependent monooxygenase (sulfoacetate)	VMH	30371894
MMDBr0008162	Flavin mononucleotide	Reduced FMN	Not Available	FMN reductase	VMH	30371894
MMDBr0008178	Reduced FMN	Aminoacetaldehyde	Not Available	FMN-dependent monooxygenase taurine	VMH	30371894
MMDBr0011016	dUMP	5-Thymidylic acid	Not Available	Thymidylate synthase (Flavin-dependent)	VMH	30371894
MMDBr0013107	dibenzothiophene 5,5-dioxide	2'-hydroxybiphenyl-2-sulfinate	Dibenzothiophene desulfurization enzyme A		RHEA	34755880
MMDBr0013307	Adenosine triphosphate	ADP	Bifunctional riboflavin kinase/FMN adenylyltransferase	Phosphorylation	RHEA	34755880
MMDBr0013308	Adenosine triphosphate	ADP	Riboflavin kinase	Phosphorylation	RHEA	34755880
MMDBr0013372	Oxygen	Delta 8,14 -Sterol	Lanosterol 14-alpha demethylase	Demethylation	RHEA	34755880
MMDBr0013373	Oxygen	Delta 8,14 -Sterol	Lanosterol 14-alpha demethylase	Demethylation	RHEA	34755880
MMDBr0013617	FMNH2	(Z)-2-((N-methylformamido)methylene)-5-hydroxybutanolactone	Flavin-dependent trigonelline monooxygenase, oxygenase component	Oxygenation	RHEA	34755880
MMDBr0013618	FMNH2	(Z)-2-((N-methylformamido)methylene)-5-hydroxybutanolactone	Flavin-dependent trigonelline monooxygenase, oxygenase component	Oxygenation	RHEA	34755880
MMDBr0013633	Adenosine triphosphate	diphosphate	Probable FAD synthase	Phosphorylation; Synthesis	RHEA	34755880
MMDBr0013714	Benzoic acid	4-Hydroxybenzoic acid	Benzoate 4-monooxygenase bphA	Oxygenation	RHEA	34755880
MMDBr0014122	FMNH2	Flavin mononucleotide	NAD(P)H-dependent FMN reductase atnL	Reduction	RHEA	34755880
MMDBr0014123	Flavin mononucleotide	FMNH2	Flavin-dependent trigonelline monooxygenase, reductase component	Reduction	RHEA	34755880
MMDBr0014124	FMNH2	Flavin mononucleotide	NAD(P)H-dependent FMN reductase atnL	Redox reaction; Reduction	RHEA	34755880
MMDBr0014142	heme b	biliverdin IXalpha	Heme-degrading monooxygenase	Oxygenation	RHEA	34755880
MMDBr0014504	Cytidine triphosphate	CDP	Riboflavin kinase	Phosphorylation	RHEA	34755880
MMDBr0014538	Oxygen	(S)-2,3-epoxysqualene	Squalene monooxygenase	Oxygenation	RHEA	34755880
MMDBr0014539	Oxygen	(S)-2,3-epoxysqualene	Squalene epoxidase ERG1	Oxidation	RHEA	34755880
MMDBr0014540	Lanosterin	4,4-Dimethylcholesta-8,14,24-trienol	Lanosterol 14-alpha demethylase	Demethylation	RHEA	34755880
MMDBr0014541	Lanosterin	4,4-Dimethylcholesta-8,14,24-trienol	Lanosterol 14-alpha demethylase	Demethylation	RHEA	34755880
MMDBr0014552	2-Amino-2-deoxyisochorismate	3-(1-carboxyvinyloxy)anthranilate	2-amino-4-deoxychorismate dehydrogenase	Dehydrogenation	RHEA	34755880
MMDBr0014927	monacolin L carboxylic acid	Hydrogen Ion	Dihydromonacolin L monooxygenase LovA	Oxygenation	RHEA	34755880
MMDBr0015040	FMNH2	ammoniodiacetic acid	Nitrilotriacetate monooxygenase component A	Oxygenation	RHEA	34755880
MMDBr0015055	FMNH2	(Z)-3-Ureidoacrylate	Pyrimidine monooxygenase RutA	Oxygenation	RHEA	34755880
MMDBr0015056	FMNH2	(Z)-2-methylureidoacrylic acid	Pyrimidine monooxygenase RutA	Oxygenation	RHEA	34755880
MMDBr0015075	3-hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione	3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione	Flavin-dependent monooxygenase, oxygenase subunit HsaA	Oxygenation	RHEA	34755880
MMDBr0015076	3-hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione	3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione	Flavin-dependent monooxygenase, oxygenase subunit HsaA	Oxygenation	RHEA	34755880
MMDBr0015143	ent-kaur-16-ene	ent-kaur-16-en-19-oic acid	Ent-kaurene oxidase P450-4	Oxidation	RHEA	34755880
MMDBr0015165	3,7-Dimethyl-1,6-octadien-3-ol	(6E)-8-oxolinalool	Linalool 8-monooxygenase	Oxygenation	RHEA	34755880
MMDBr0015181	Eucalyptol	2-endo-hydroxy-1,8-cineole	1,8-cineole 2-endo-monooxygenase	Oxygenation	RHEA	34755880
MMDBr0015342	(1R,4R)-bornane-2,5-dione	(1R,4R)-5-oxo-1,2-campholide	2,5-diketocamphane 1,2-monooxygenase 1	Oxygenation	RHEA	34755880
MMDBr0015414	(1'S)-averantin	(1'S,5'S)-5'-hydroxyaverantin	Averantin hydroxylase	Hydroxylation	RHEA	34755880
MMDBr0015415	(1'S)-averantin	(1'S,5'R)-5'-hydroxyaverantin	Averantin hydroxylase	Hydroxylation	RHEA	34755880
MMDBr0015439	O-methylsterigmatocystin	Aflatoxin B1	O-methylsterigmatocystin oxidoreductase	Redox reaction	RHEA	34755880
MMDBr0015440	8-O-methyldihydrosterigmatocystin	Aflatoxin b2	O-methylsterigmatocystin oxidoreductase	Redox reaction	RHEA	34755880
MMDBr0015462	Oxygen	6-hydroxytryprostatin	Tryprostatin B 6-hydroxylase	Hydroxylation	RHEA	34755880
MMDBr0015463	Oxygen	Fumitremorgin C	Fumitremorgin C synthase	Synthesis	RHEA	34755880
MMDBr0015464	Fumitremorgin C	12alpha,13alpha-dihydroxyfumitremorgin C	Fumitremorgin C monooxygenase	Oxygenation	RHEA	34755880
MMDBr0015734	hexadecanoic acid	16-Hydroxy hexadecanoic acid	Cytochrome P450 52-E3	Hydroxylation	RHEA	34755880
MMDBr0015816	(9Z)-octadecenoic acid	18-hydroxy-(9Z)-octadecenoic acid	Cytochrome P450 52-E3	Hydroxylation	RHEA	34755880
MMDBr0015849	dihydromonacolin L carboxylic acid	Hydrogen Ion	Dihydromonacolin L monooxygenase LovA	Oxygenation	RHEA	34755880
MMDBr0015916	1-Hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate	2-C-Methyl-D-erythritol-2,4-cyclodiphosphate	4-hydroxy-3-methylbut-2-en-1-yl diphosphate synthase (flavodoxin)	Synthesis	RHEA	34755880
MMDBr0016002	CoA	Acetyl-CoA	Pyruvate-flavodoxin oxidoreductase	Redox reaction	RHEA	34755880
MMDBr0016201	24,25-dihydrolanosterol	4,4-Dimethyl-5Alpha-Cholesta-8,14-Dien-3Beta-Ol	Lanosterol 14-alpha demethylase	Demethylation	RHEA	34755880
MMDBr0016202	24,25-dihydrolanosterol	4,4-Dimethyl-5Alpha-Cholesta-8,14-Dien-3Beta-Ol	Lanosterol 14-alpha demethylase	Demethylation	RHEA	34755880
MMDBr0016212	3,17-dihydroxy-9,10-secoandrost-1,3,5(10)-triene-9-one	3,4,17-trihydroxy-9,10-secoandrost-1,3,5(10)-triene-9-one	Flavin-dependent monooxygenase, oxygenase subunit HsaA	Oxygenation	RHEA	34755880
MMDBr0016213	3,17-dihydroxy-9,10-secoandrost-1,3,5(10)-triene-9-one	3,4,17-trihydroxy-9,10-secoandrost-1,3,5(10)-triene-9-one	Flavin-dependent monooxygenase, oxygenase subunit HsaA	Oxygenation	RHEA	34755880
MMDBr0016247	Oxygen	18-hydroxyoctadecanoic acid	Cytochrome P450 52-M1	Hydroxylation	RHEA	34755880
MMDBr0016421	dibenzothiophene	dibenzothiophene 5,5-dioxide	Dibenzothiophene desulfurization enzyme C		RHEA	34755880
MMDBr0016422	dibenzothiophene	dibenzothiophene 5-oxide	Dibenzothiophene desulfurization enzyme C		RHEA	34755880
MMDBr0016423	dibenzothiophene 5-oxide	dibenzothiophene 5,5-dioxide	Dibenzothiophene desulfurization enzyme C		RHEA	34755880
MMDBr0016481	Isobutylamine	Flavin mononucleotide	Isobutylamine N-hydroxylase	Hydroxylation	RHEA	34755880
MMDBr0016521	Dimethyl sulfone	Flavin mononucleotide	FMNH(2)-dependent dimethylsulfone monooxygenase	Oxygenation	RHEA	34755880
MMDBr0016522	NADP(+)	Hydrogen Ion	Flavodoxin/ferredoxin--NADP reductase	Reduction	RHEA	34755880
MMDBr0016586	L-Arginine	Hydrogen Ion	Nitric oxide synthase oxygenase	Oxygenation	RHEA	34755880
MMDBr0016654	2-phenylacetic acid	(2-hydroxyphenyl)acetic acid	Phenylacetate 2-hydroxylase	Hydroxylation	RHEA	34755880
MMDBr0016832	(1S,4S)-bornane-2,5-dione	(1S,4S)-5-oxo-1,2-campholide	3,6-diketocamphane 1,6-monooxygenase	Oxygenation	RHEA	34755880
MMDBr0016902	dihydro-ML-236C carboxylic acid	Hydrogen Ion	Dihydro-ML-236C monooxygenase mlcC	Oxygenation	RHEA	34755880
MMDBr0016903	ML-236C carboxylic acid	Hydrogen Ion	Dihydro-ML-236C monooxygenase mlcC	Oxygenation	RHEA	34755880
MMDBr0017025	p-Hydroxyphenylacetic acid	3,4-Dihydroxybenzeneacetic acid	p-hydroxyphenylacetate 3-hydroxylase, oxygenase component	Hydroxylation	RHEA	34755880
MMDBr0017057	Flavin mononucleotide	dehydro coenzyme F420-0	Bifunctional F420 biosynthesis protein FbiB	Synthesis	RHEA	34755880
MMDBr0017088	(9Z,12Z)-octadecadienoic acid	18-hydroxy-(9Z,12Z)-octadecadienoic acid	Cytochrome P450 52-M1	Hydroxylation	RHEA	34755880
MMDBr0017091	(9Z)-octadecenoic acid	17-hydroxy-(9Z)-octadecenoic acid	Cytochrome P450 52-M1	Hydroxylation	RHEA	34755880
MMDBr0017092	(9Z,12Z)-octadecadienoic acid	17-hydroxy-(9Z,12Z)-octadecadienoic acid	Cytochrome P450 52-M1	Hydroxylation	RHEA	34755880
MMDBr0017093	(9Z)-hexadecenoic acid	(9Z)-16-hydroxyhexadec-9-enoic acid	Cytochrome P450 52-E3	Hydroxylation	RHEA	34755880
MMDBr0017182	m-Cresol	3-hydroxybenzyl alcohol	Cytochrome P450 monooxygenase acuC	Oxygenation	RHEA	34755880
MMDBr0017183	m-Cresol	3-hydroxybenzyl alcohol	Cytochrome P450 monooxygenase acuC	Oxygenation	RHEA	34755880
MMDBr0017184	3-hydroxybenzyl alcohol	gentisyl alcohol	Cytochrome P450 monooxygenase acuD	Oxygenation	RHEA	34755880
MMDBr0017185	3-hydroxybenzyl alcohol	gentisyl alcohol	Cytochrome P450 monooxygenase acuD	Oxygenation	RHEA	34755880
MMDBr0017391	nataloe emodin	Cladofulvin	Cytochrome P450 monooxygenase claM	Oxygenation	RHEA	34755880
MMDBr0017392	nataloe emodin	Cladofulvin	Cytochrome P450 monooxygenase claM	Oxygenation	RHEA	34755880
MMDBr0017422	(3E,5S)-3-[(2E,4E,8S,10E,12Z)-1-hydroxy-4,8-dimethyltetradeca-2,4,10,12-tetraen-1-ylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione	3-[(2E,4E,8S,10E,12Z)-4,8-dimethyltetradeca-2,4,10,12-tetraenoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1,2-dihydropyridin-2-one	Cytochrome P450 monooxygenase iccC	Oxygenation	RHEA	34755880
MMDBr0017423	(3E,5S)-3-[(2E,4E,8S,10E,12Z)-1-hydroxy-4,8-dimethyltetradeca-2,4,10,12-tetraen-1-ylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione	3-[(2E,4E,8S,10E,12Z)-4,8-dimethyltetradeca-2,4,10,12-tetraenoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1,2-dihydropyridin-2-one	Cytochrome P450 monooxygenase iccC	Oxygenation	RHEA	34755880
MMDBr0017462	dauca-4,7-diene	asperaculane D	Cytochrome P450 monooxygenase aneF	Oxygenation	RHEA	34755880
MMDBr0017463	dauca-4,7-diene	asperaculane D	Cytochrome P450 monooxygenase aneF	Oxygenation	RHEA	34755880
MMDBr0017464	asperaculane D	asperaculane E	Cytochrome P450 monooxygenase aneD	Oxygenation	RHEA	34755880
MMDBr0017465	asperaculane D	asperaculane E	Cytochrome P450 monooxygenase aneD	Oxygenation	RHEA	34755880
MMDBr0017466	asperaculane E	aculene D	Cytochrome P450 monooxygenase aneG	Oxygenation	RHEA	34755880
MMDBr0017467	asperaculane E	aculene D	Cytochrome P450 monooxygenase aneG	Oxygenation	RHEA	34755880
MMDBr0017468	asperaculane E	asperaculane G	Cytochrome P450 monooxygenase aneG	Oxygenation	RHEA	34755880
MMDBr0017469	asperaculane E	asperaculane G	Cytochrome P450 monooxygenase aneG	Oxygenation	RHEA	34755880
MMDBr0017470	asperaculane G	aculene D	Cytochrome P450 monooxygenase aneG	Oxygenation	RHEA	34755880
MMDBr0017471	asperaculane G	aculene D	Cytochrome P450 monooxygenase aneG	Oxygenation	RHEA	34755880
MMDBr0017584	5-methylorsellinate	4,6-dihydroxy-2-(hydroxymethyl)-3-methylbenzoic acid	Cytochrome P450 monooxygenase mpaDE	Oxygenation	RHEA	34755880
MMDBr0017585	5-methylorsellinate	4,6-dihydroxy-2-(hydroxymethyl)-3-methylbenzoic acid	Cytochrome P450 monooxygenase mpaDE	Oxygenation	RHEA	34755880
MMDBr0017596	Oxygen	Hydrogen Ion	Stellatic acid synthase	Synthesis	RHEA	34755880
MMDBr0017597	Oxygen	Hydrogen Ion	Stellatic acid synthase	Synthesis	RHEA	34755880
MMDBr0017612	Oxygen	Asperterpenoid A	Cytochrome P450 monooxygenase astB	Oxygenation	RHEA	34755880
MMDBr0017613	Oxygen	Asperterpenoid A	Cytochrome P450 monooxygenase astB	Oxygenation	RHEA	34755880
MMDBr0017614	Asperterpenoid A	Asperterpenoid B	Cytochrome P450 monooxygenase astB	Oxygenation	RHEA	34755880
MMDBr0017615	Asperterpenoid A	Asperterpenoid B	Cytochrome P450 monooxygenase astB	Oxygenation	RHEA	34755880
MMDBr0017616	Asperterpenoid A	Asperterpenoid C	Cytochrome P450 monooxygenase astA	Oxygenation	RHEA	34755880
MMDBr0017617	Asperterpenoid A	Asperterpenoid C	Cytochrome P450 monooxygenase astA	Oxygenation	RHEA	34755880
MMDBr0017624	Oxygen	Hydrogen Ion	Quiannulatic acid synthase	Synthesis	RHEA	34755880
MMDBr0017625	Oxygen	Hydrogen Ion	Quiannulatic acid synthase	Synthesis	RHEA	34755880
MMDBr0017630	Oxygen	Hydrogen Ion	Cytochrome P450 monooxygenase pspC	Oxygenation	RHEA	34755880
MMDBr0017631	Oxygen	Hydrogen Ion	Cytochrome P450 monooxygenase pspC	Oxygenation	RHEA	34755880
MMDBr0017757	Lanosterin	26-hydroxylanosterol	Ganoderic acid synthetase CYP5150L8	Synthesis	RHEA	34755880
MMDBr0017758	Lanosterin	26-hydroxylanosterol	Ganoderic acid synthetase CYP5150L8	Synthesis	RHEA	34755880
MMDBr0017759	26-hydroxylanosterol	26-oxolanosterol	Ganoderic acid synthetase CYP5150L8	Synthesis	RHEA	34755880
MMDBr0017760	26-hydroxylanosterol	26-oxolanosterol	Ganoderic acid synthetase CYP5150L8	Synthesis	RHEA	34755880
MMDBr0017761	26-oxolanosterol	3beta-hydroxy-lanosta-8, 24-dien-26-oic acid	Ganoderic acid synthetase CYP5150L8	Synthesis	RHEA	34755880
MMDBr0017762	26-oxolanosterol	3beta-hydroxy-lanosta-8, 24-dien-26-oic acid	Ganoderic acid synthetase CYP5150L8	Synthesis	RHEA	34755880
MMDBr0017763	ganoderate DM	Hydrogen Ion	Cytochrome P450 monooxygenase CYP512U6	Oxygenation	RHEA	34755880
MMDBr0017764	ganoderate DM	Hydrogen Ion	Cytochrome P450 monooxygenase CYP512U6	Oxygenation	RHEA	34755880
MMDBr0017765	ganoderate TR	ganoderate Jc	Cytochrome P450 monooxygenase CYP512U6	Oxygenation	RHEA	34755880
MMDBr0017766	ganoderate TR	ganoderate Jc	Cytochrome P450 monooxygenase CYP512U6	Oxygenation	RHEA	34755880
MMDBr0017870	heme b	5'-Deoxyadenosine	Anaerobilin synthase	Synthesis	RHEA	34755880
MMDBr0018554	Oxygen	Sulfite	Alkanesulfonate monooxygenase	Oxygenation	PathBank	31602464
MMDBr0018559	Oxygen	Sulfite	Alkanesulfonate monooxygenase	Oxygenation	PathBank	31602464
MMDBr0018560	Oxygen	Sulfite	Alkanesulfonate monooxygenase	Oxygenation	PathBank	31602464
MMDBr0018561	Oxygen	Sulfite	Alkanesulfonate monooxygenase	Oxygenation	PathBank	31602464
MMDBr0018562	Oxygen	Sulfite	Alkanesulfonate monooxygenase	Oxygenation	PathBank	31602464
MMDBr0018563	Oxygen	Sulfite	Alkanesulfonate monooxygenase	Oxygenation	PathBank	31602464
MMDBr0019059	Riboflavin	Hydrogen Ion	Bifunctional riboflavin kinase/FMN adenylyltransferase	Phosphorylation	PathBank	31602464
MMDBr0019060	Hydrogen Ion	FAD	Bifunctional riboflavin kinase/FMN adenylyltransferase	Phosphorylation	PathBank	31602464
MMDBr0019175	Uracil	Hydrogen Ion	Pyrimidine monooxygenase RutA	Oxygenation	PathBank	31602464
MMDBr0019649	Riboflavin	Flavin mononucleotide	Riboflavin kinase	Phosphorylation	PathBank	31602464
MMDBr0019650	Flavin mononucleotide	FAD	Flavin adenine dinucleotide synthase	Synthesis	PathBank	31602464
MMDBr0024553	Oxygen	Water	Bifunctional cytochrome P450/NADPH--P450 reductase 2	Reduction	RHEA	34755880
MMDBr0024554	Oxygen	Water	Alkanal monooxygenase beta chain	Oxygenation	RHEA	34755880
MMDBr0024584	Oxygen	Water	Limonene hydroxylase	Hydroxylation	RHEA	34755880
MMDBr0024731	Oxygen	Water	Alkanesulfonate monooxygenase	Oxygenation	RHEA	34755880
MMDBr0024732	Oxygen	Water	Alkanesulfonate monooxygenase	Oxygenation	RHEA	34755880
MMDBr0024741	Oxygen	(4S)-perillyl alcohol	Limonene hydroxylase	Hydroxylation	RHEA	34755880
MMDBr0025311	Oxygen	Water	Long-chain alkane monooxygenase	Oxygenation	RHEA	34755880
MMDBr0025312	Oxygen	Water	Long-chain alkane monooxygenase	Oxygenation	RHEA	34755880
MMDBr0025433	Oxygen	Water	Biotin biosynthesis cytochrome P450	Synthesis	RHEA	34755880
MMDBr0025474	Oxygen	Water	4-(gamma-L-glutamylamino)butanoyl-[BtrI acyl-carrier protein] monooxygenase BtrO	Oxygenation	RHEA	34755880
MMDBr0025476	Oxygen	Water	Lanosterol 14-alpha demethylase	Demethylation	RHEA	34755880
MMDBr0025477	Oxygen	Water	Sterol 14-alpha demethylase	Demethylation	RHEA	34755880
MMDBr0025539	Water	Hydrogen Ion	8-demethyl-8-aminoriboflavin-5'-phosphate synthase	Synthesis	RHEA	34755880
MMDBr0025622	Oxygen	Water	Cytochrome P450 52-M1	Hydroxylation	RHEA	34755880
MMDBr0025732	Oxygen	Water	Cytochrome P450 52-M1	Hydroxylation	RHEA	34755880
MMDBr0025943	Oxygen	Water	Cytochrome P450 monooxygenase oblB	Oxygenation	RHEA	34755880
MMDBr0025944	Oxygen	Water	Cytochrome P450 monooxygenase oblB	Oxygenation	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Anorexia nervosa	Slight Decrease	Association	Human Blood	HMDB	10197568

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	476	Human feces; Human stool; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal; Human subgingival plaque; Cattle ; Rat ; Dog ; Lion ; Chicken	Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Bacteria	Bacteroidetes	127	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human urine; Human subgingival plaque; Human supragingival plaque	Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Bacteria	Firmicutes	432	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle ; Human stool; Catfish	Metabolic reconstruction
Bacteria	Actinobacteria	170	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human mucosa; Human supragingival plaque; Human subgingival plaque; Human saliva; Cattle	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Synergistetes	4	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	7	Human feces; Human	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria	Tenericutes	8	Human feces; Human	Metabolic reconstruction
Bacteria	Planctomycetes	2	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Bacteria/NULL	Actinobacteria	1	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human mucosa; Human supragingival plaque; Human subgingival plaque; Human saliva; Cattle	Metabolic reconstruction
Bacteria	nah	3
Eukaryota/Fungi	Ascomycota	49	Human feces; Human supragingival plaque; Human saliva	Unknown
Archaea/Archaea	Euryarchaeota	57		Metabolic reconstruction
Archaea/Archaea	Korarchaeota	1
Bacteria	Cyanobacteria	2
Archaea/Archaea	Crenarchaeota	13		Metabolic reconstruction
Archaea/Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Aquificae	4
Bacteria	Chlamydiae	10	Human ; Sheep ; Cat
Bacteria	Chlorobi	1
Bacteria	Chloroflexi	2
Bacteria	Deinococcus-thermus	4
Bacteria	Acidobacteria	2
Bacteria	Thermotogae	5
Bacteria	Nitrospirae	1
Bacteria/NULL	Proteobacteria	1	Human feces; Human stool; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal; Human subgingival plaque; Cattle ; Rat ; Dog ; Lion ; Chicken	Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Eukaryota/Fungi	Basidiomycota	1

Exposure Sources

Source Type	Species	Data Source	Reference
Animal	Haliotis	FooDB	31437929
Animal	Strombidae	FooDB	31437929
Animal	Clupea harengus harengus	FooDB	31437929
Animal	Undaria pinnatifida	FooDB	31437929
Animal	Peprilus triacanthus	FooDB	31437929
Animal	Rhodophyta	FooDB	31437929
Animal	Myoxocephalus	FooDB	31437929
Animal	Eucheuma	FooDB	31437929
Animal	Saccharina japonica	FooDB	31437929
Animal	Spirulina	FooDB	31437929
Animal	Lota lota	FooDB	31437929
Animal	Porphyra umbilicalis	FooDB	31437929
Animal	Chondrus crispus	FooDB	31437929
Animal	Laminaria	FooDB	31437929
Plant	Ziziphus zizyphus	FooDB	31437929
Plant	Dimocarpus longan	FooDB	31437929
Plant	Citrus aurantiifolia	FooDB	31437929
Plant	Matricaria recutita	FooDB	31437929
Plant	Salvia hispanica	FooDB	31437929
Plant	Lactuca sativa	FooDB	31437929
Plant	Pimpinella anisum	FooDB	31437929
Plant	Artemisia dracunculus	FooDB	31437929
Plant	Cynara cardunculus	FooDB	31437929
Plant	Vitellaria paradoxa	FooDB	31437929
Plant	Eragrostis tef	FooDB	31437929
Plant	Pangium edule	FooDB	31437929
Plant	Pistacia vera	FooDB	31437929
Plant	Allium	FooDB	31437929
Plant	Brassica oleracea var. viridis	FooDB	31437929
Plant	Agave	FooDB	31437929
Plant	Hedysarum alpinum	FooDB	31437929
Plant	Malus pumila	FooDB	31437929
Plant	Diospyros	FooDB	31437929
Plant	Punica granatum	FooDB	31437929
Plant	Vigna aconitifolia	FooDB	31437929
Plant	Amaranthus	FooDB	31437929
Plant	Mammea americana	FooDB	31437929
Plant	Gossypium	FooDB	31437929
Plant	Brassica alboglabra	FooDB	31437929
Plant	Beta vulgaris	FooDB	31437929
Plant	Annona squamosa	FooDB	31437929
Plant	Apium graveolens var. dulce	FooDB	31437929
Plant	Vitis	FooDB	31437929
Plant	Xanthosoma sagittifolium	FooDB	31437929
Plant		FooDB	31437929
Plant	Basella alba	FooDB	31437929
Plant	Capsicum baccatum var. baccatum	FooDB	31437929
Plant	Citrus latifolia	FooDB	31437929
Plant	Carya illinoinensis	FooDB	31437929
Plant	Byrsonima crassifolia	FooDB	31437929
Plant	Cucumis sativus	FooDB	31437929
Plant	Capsicum pubescens	FooDB	31437929
Plant	Crateva religiosa	FooDB	31437929
Plant	Vitis aestivalis	FooDB	31437929
Plant	Eugenia javanica	FooDB	31437929
Plant		FooDB	31437929
Plant	Mentha arvensis	FooDB	31437929
Plant	Brassica rapa var. chinensis	FooDB	31437929
Plant	Cinnamomum aromaticum	FooDB	31437929
Plant	Ribes rubrum	FooDB	31437929
Plant	Vaccinium stamineum	FooDB	31437929
Plant	Ipomoea batatas	FooDB	31437929
Plant	Chenopodium album	FooDB	31437929
Plant	Cucurbita maxima	FooDB	31437929
Plant	Psophocarpus tetragonolobus	FooDB	31437929
Plant	Portulaca oleracea	FooDB	31437929
Plant	Solanum lycopersicum var. cerasiforme	FooDB	31437929
Plant	Pastinaca sativa	FooDB	31437929
Plant	Allium ampeloprasum	FooDB	31437929
Plant	Sechium edule	FooDB	31437929
Plant	Brassica oleracea	FooDB	31437929
Plant	Grataegosorbus mitschurinii	FooDB	31437929
Plant	Lactuca sativa l. var. longifolia	FooDB	31437929
Plant	Diospyros virginiana	FooDB	31437929
Plant	Origanum x majoricum	FooDB	31437929
Plant	Rubus x loganobaccus	FooDB	31437929
Plant	Tragopogon porrifolius	FooDB	31437929
Plant	Rumex	FooDB	31437929
Plant	Allium ascalonicum	FooDB	31437929
Plant	Taraxacum officinale	FooDB	31437929
Plant	Citrullus lanatus var. fistulosus	FooDB	31437929
Plant	Curcuma longa	FooDB	31437929
Plant	Rubus chamaemorus	FooDB	31437929
Plant	Amelanchier alnifolia	FooDB	31437929
Plant	Eugenia uniflora	FooDB	31437929
Plant	Elettaria cardamomum	FooDB	31437929
Plant	Ananas comosus	FooDB	31437929
Plant	Persea americana	FooDB	31437929
Plant	Annona reticulata	FooDB	31437929
Plant	Sesbania bispinosa	FooDB	31437929
Plant	Ribes x nidigrolaria	FooDB	31437929
Plant	Garcinia mangostana	FooDB	31437929
Plant	Chenopodium quinoa	FooDB	31437929
Plant	Cichorium intybus	FooDB	31437929
Plant	Brassica oleracea var. botrytis	FooDB	31437929
Plant	Lathyrus sativus	FooDB	31437929
Plant	Dioscorea pentaphylla	FooDB	31437929
Plant	Allium tuberosum	FooDB	31437929
Plant	Corchorus olitorius	FooDB	31437929
Plant	Cucumis melo	FooDB	31437929
Plant	Juglans nigra	FooDB	31437929
Plant	Gaylussacia baccata	FooDB	31437929
Plant	Petasites japonicus	FooDB	31437929
Plant	Prunus tomentosa	FooDB	31437929
Plant	Cinnamomum verum	FooDB	31437929
Plant	Glycine max	FooDB	31437929
Plant	Maranta arundinacea	FooDB	31437929
Plant	Mentha x piperita	FooDB	31437929
Plant	Matteuccia struthiopteris	FooDB	31437929
Plant	Cucurbita moschata	FooDB	31437929
Plant	Ocimum basilicum	FooDB	31437929
Plant	Macadamia	FooDB	31437929
Plant	Tilia	FooDB	31437929
Plant	Vaccinium myrtilloides	FooDB	31437929
Plant	Citrus limon	FooDB	31437929
Plant	Papaver	FooDB	31437929
Plant	Rosa	FooDB	31437929
Plant	Capsicum annuum var. annuum	FooDB	31437929
Plant	Nelumbo	FooDB	31437929
Plant	Apium graveolens var. rapaceum	FooDB	31437929
Plant	Brassica oleracea var. conica	FooDB	31437929
Plant	Annona cherimola	FooDB	31437929
Plant	Sesamum orientale	FooDB	31437929
Plant	Lippia graveolens	FooDB	31437929
Plant	Brassica rapa var. pekinensis	FooDB	31437929
Plant	Brassica rapa	FooDB	31437929
Plant	Prunus	FooDB	31437929
Plant	Capparis spinosa	FooDB	31437929
Plant	Citrus sinensis	FooDB	31437929
Plant	Lens culinaris	FooDB	31437929
Plant	Vaccinium deliciosum	FooDB	31437929
Plant	Phaseolus lunatus	FooDB	31437929
Plant	Artocarpus heterophyllus	FooDB	31437929
Plant	Prunus virginiana	FooDB	31437929
Plant	Musa acuminata	FooDB	31437929
Plant	Vigna unguiculata ssp. unguiculata	FooDB	31437929
Plant	Citrullus lanatus	FooDB	31437929
Plant	Macadamia tetraphylla	FooDB	31437929
Plant	Linum usitatissimum	FooDB	31437929
Plant	Lagenaria siceraria	FooDB	31437929
Plant	Carissa macrocarpa	FooDB	31437929
Plant	Phyllostachys edulis	FooDB	31437929
Plant	Carum carvi	FooDB	31437929
Plant	Satureja hortensis	FooDB	31437929
Plant	Citrus reticulata	FooDB	31437929
Plant	Averrhoa carambola	FooDB	31437929
Plant	Prunus domestica	FooDB	31437929
Plant	Prunus armeniaca	FooDB	31437929
Plant	Allium schoenoprasum	FooDB	31437929
Plant	Sorbus aucuparia	FooDB	31437929
Plant	Brassica rapa var. rapa	FooDB	31437929
Plant	Nelumbo nucifera	FooDB	31437929
Plant	Brassica oleracea var. costata	FooDB	31437929
Plant	Panax	FooDB	31437929
Plant	Bertholletia excelsa	FooDB	31437929
Plant	Anethum graveolens	FooDB	31437929
Plant	Ceratonia siliqua	FooDB	31437929
Plant	Coriandrum sativum	FooDB	31437929
Plant	Cymbopogon citratus	FooDB	31437929
Plant	Luffa aegyptiaca	FooDB	31437929
Plant	Vigna umbellata	FooDB	31437929
Plant	Carthamus tinctorius	FooDB	31437929
Plant	Rubus occidentalis	FooDB	31437929
Plant	Cicer arietinum	FooDB	31437929
Plant	Allium fistulosum	FooDB	31437929
Plant	Capsicum	FooDB	31437929
Plant	Lupinus	FooDB	31437929
Plant	Anacardium occidentale	FooDB	31437929
Plant	Tilia cordata	FooDB	31437929
Plant	Vaccinium alaskaense	FooDB	31437929
Plant	Prunus persica var. nucipersica	FooDB	31437929
Plant	Durio zibethinus	FooDB	31437929
Plant	Eriobotrya japonica	FooDB	31437929
Plant	Brassica napus var. pabularia	FooDB	31437929
Plant	Ribes glandulosum	FooDB	31437929
Plant	Diospyros kaki	FooDB	31437929
Plant	Camellia sinensis	FooDB	31437929
Plant	Oenothera biennis	FooDB	31437929
Plant	Virola surinamensis	FooDB	31437929
Plant	Verbena officinalis	FooDB	31437929
Plant	Vaccinium oxycoccos	FooDB	31437929
Plant	Rumex acetosa	FooDB	31437929
Plant	Theobroma cacao	FooDB	31437929
Plant	Solanum lycopersicum var. lycopersicum	FooDB	31437929
Plant	Phaseolus vulgaris	FooDB	31437929
Plant	Aloysia triphylla	FooDB	31437929
Plant	Pyrus pyrifolia	FooDB	31437929
Plant	Vaccinium parvifolium	FooDB	31437929
Plant	Capsicum chinense	FooDB	31437929
Plant	Daucus carota ssp. sativus	FooDB	31437929
Plant	Brassica oleracea var. capitata	FooDB	31437929
Plant	Vaccinium myrtillus	FooDB	31437929
Plant	Vaccinium reticulatum	FooDB	31437929
Plant	Syzygium aromaticum	FooDB	31437929
Plant	Solanum quitoense	FooDB	31437929
Plant	Theobroma grandiflorum	FooDB	31437929
Plant	Ginkgo biloba	FooDB	31437929
Plant	Vicia faba	FooDB	31437929
Plant	Vigna unguiculata ssp. cylindrica	FooDB	31437929
Plant	Flammulina velutipes	FooDB	31437929
Plant		FooDB	31437929
Plant	Satureja montana	FooDB	31437929
Plant	Citrus japonica	FooDB	31437929
Plant	Perideridia oregana	FooDB	31437929
Plant	Vaccinium arboreum	FooDB	31437929
Plant	Prunus avium	FooDB	31437929
Plant	Pouteria sapota	FooDB	31437929
Plant	Wasabia japonica	FooDB	31437929
Plant	Origanum onites	FooDB	31437929
Plant	Piper nigrum	FooDB	31437929
Plant	Vitis vinifera	FooDB	31437929
Plant	Capsicum annuum	FooDB	31437929
Plant	Viburnum edule	FooDB	31437929
Plant	Origanum vulgare	FooDB	31437929
Plant	Dioscorea	FooDB	31437929
Plant	Momordica charantia	FooDB	31437929
Plant	Vaccinium uliginosum	FooDB	31437929
Plant	Rubus ursinus x idaeus	FooDB	31437929
Plant	Castanea	FooDB	31437929
Plant	Brassica oleracea var. italica	FooDB	31437929
Plant	Pleurotus ostreatus	FooDB	31437929
Plant	Cirsium	FooDB	31437929
Plant	Opuntia	FooDB	31437929
Plant	Raphanus sativus var. sativus	FooDB	31437929
Plant	Colocasia esculenta	FooDB	31437929
Plant	Anthriscus cerefolium	FooDB	31437929
Plant	Solanum melongena	FooDB	31437929
Plant	Prunus persica var. persica	FooDB	31437929
Plant	Nuphar lutea	FooDB	31437929
Plant	Pachyrhizus erosus	FooDB	31437929
Plant	Lupinus albus	FooDB	31437929
Plant	Myristica fragrans	FooDB	31437929
Plant	Cichorium endivia	FooDB	31437929
Plant	Elaeis	FooDB	31437929
Plant	Feijoa sellowiana	FooDB	31437929
Plant	Dysphania ambrosioides	FooDB	31437929
Plant	Cinnamomum	FooDB	31437929
Plant	Ribes uva-crispa	FooDB	31437929
Plant	Raphanus sativus var. niger	FooDB	31437929
Plant	Photinia melanocarpa	FooDB	31437929
Plant	Apium graveolens	FooDB	31437929
Plant	Vaccinium	FooDB	31437929
Plant	Lablab purpureus	FooDB	31437929
Plant	Rheum rhabarbarum	FooDB	31437929
Plant	Crocus sativus	FooDB	31437929
Plant	Salvia officinalis	FooDB	31437929
Plant	Syzygium jambos	FooDB	31437929
Plant	Salix pulchra	FooDB	31437929
Plant	Citrus maxima	FooDB	31437929
Plant	Castanea sativa	FooDB	31437929
Plant	Fagus	FooDB	31437929
Plant	Cydonia oblonga	FooDB	31437929
Plant	Annona muricata	FooDB	31437929
Plant	Opuntia cochenillifera	FooDB	31437929
Plant	Vaccinium ovatum	FooDB	31437929
Plant	Cucurbita	FooDB	31437929
Plant	Cocos nucifera	FooDB	31437929
Plant	Thymus pulegioides	FooDB	31437929
Plant	Phaseolus coccineus	FooDB	31437929
Plant	Mespilus germanica	FooDB	31437929
Plant	Tamarindus indica	FooDB	31437929
Plant	Brassica rapa var. perviridis	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Mentha aquatica	FooDB	31437929
Plant	Salvia elegans	FooDB	31437929
Plant	Mentha	FooDB	31437929
Plant	Sagittaria latifolia	FooDB	31437929
Plant	Sambucus	FooDB	31437929
Plant	Syzygium cumini	FooDB	31437929
Plant	Pinus	FooDB	31437929
Plant	Psidium guajava	FooDB	31437929
Plant	Olea europaea	FooDB	31437929
Plant	Typha angustifolia	FooDB	31437929
Plant	Tilia tomentosa	FooDB	31437929
Plant	Empetrum nigrum	FooDB	31437929
Plant	Myrica rubra	FooDB	31437929
Plant	Solanum tuberosum	FooDB	31437929
Plant	Valerianella locusta	FooDB	31437929
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	31437929
Plant	Sisymbrium	FooDB	31437929
Plant	Daucus carota	FooDB	31437929
Plant	Vaccinium vitis-idaea	FooDB	31437929
Plant	Vanilla	FooDB	31437929
Plant	Carya	FooDB	31437929
Plant	Physalis philadelphica var. immaculata	FooDB	31437929
Plant	Borago officinalis	FooDB	31437929
Plant	Manihot esculenta	FooDB	31437929
Plant	Raphanus sativus	FooDB	31437929
Plant	Scorzonera hispanica	FooDB	31437929
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	31437929
Plant	Hyssopus officinalis	FooDB	31437929
Plant	Vigna radiata	FooDB	31437929
Plant	Prunus dulcis	FooDB	31437929
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	31437929
Plant	Angelica keiskei	FooDB	31437929
Plant	Beta vulgaris ssp. cicla	FooDB	31437929
Plant	Ipomoea aquatica	FooDB	31437929
Plant	Musa x paradisiaca	FooDB	31437929
Plant	Rubus spectabilis	FooDB	31437929
Plant	Cuminum cyminum	FooDB	31437929
Plant	Allium sativum	FooDB	31437929
Plant	Cantharellus cibarius	FooDB	31437929
Plant	Sinapis alba	FooDB	31437929
Plant	Fragaria x ananassa	FooDB	31437929
Plant	Arachis hypogaea	FooDB	31437929
Plant	Brassica ruvo	FooDB	31437929
Plant	Pyrus communis	FooDB	31437929
Plant	Rubus idaeus	FooDB	31437929
Plant	Morus nigra	FooDB	31437929
Plant	Apium graveolens var. secalinum	FooDB	31437929
Plant	Abelmoschus esculentus	FooDB	31437929
Plant	Moringa oleifera	FooDB	31437929
Plant	Solanum lycopersicum	FooDB	31437929
Plant	Pinus edulis	FooDB	31437929
Plant	Passiflora edulis	FooDB	31437929
Plant	Opuntia macrorhiza	FooDB	31437929
Plant	Vigna angularis	FooDB	31437929
Plant	Manilkara zapota	FooDB	31437929
Plant	Cucurbita pepo var. clypeata	FooDB	31437929
Plant	Allium cepa	FooDB	31437929
Plant	Corylus	FooDB	31437929
Plant	Mentha spicata	FooDB	31437929
Plant	Malus	FooDB	31437929
Plant	Juglans	FooDB	31437929
Plant	Sambucus nigra	FooDB	31437929
Plant	Helianthus annuus	FooDB	31437929
Plant	Mangifera indica	FooDB	31437929
Plant	Ribes nigrum	FooDB	31437929
Plant	Zingiber officinale	FooDB	31437929
Plant		FooDB	31437929
Plant	Illicium verum	FooDB	31437929
Plant	Petroselinum crispum	FooDB	31437929
Plant	Pisum sativum	FooDB	31437929
Plant	Chamaemelum nobile	FooDB	31437929
Plant	Auricularia auricula-judae	FooDB	31437929
Plant	Laurus nobilis	FooDB	31437929
Plant	Attalea speciosa	FooDB	31437929
Plant	Juglans ailanthifolia	FooDB	31437929
Plant	Polygonum alpinum	FooDB	31437929
Plant	Melissa officinalis	FooDB	31437929
Plant	Hippophae rhamnoides	FooDB	31437929
Plant	Brassica juncea	FooDB	31437929
Plant	Pediomelum esculentum	FooDB	31437929
Plant	Auricularia polytricha	FooDB	31437929
Plant	Camellia oleifera	FooDB	31437929
Plant	Chrysanthemum coronarium	FooDB	31437929
Plant	Eleocharis dulcis	FooDB	31437929
Plant	Vaccinium corymbosum	FooDB	31437929
Plant	Spinacia oleracea	FooDB	31437929
Plant	Actinidia chinensis	FooDB	31437929
Plant	Carica papaya	FooDB	31437929
Plant	Thymus vulgaris	FooDB	31437929
Plant	Rubus arcticus	FooDB	31437929
Plant	Pimenta dioica	FooDB	31437929
Plant	Medicago sativa	FooDB	31437929
Plant	Agaricus bisporus	FooDB	31437929
Plant	Cajanus cajan	FooDB	31437929
Plant	Vigna mungo	FooDB	31437929
Plant	Rumex articus	FooDB	31437929
Plant	Hibiscus sabdariffa	FooDB	31437929
Plant	Benincasa hispida	FooDB	31437929
Plant	Canarium ovatum	FooDB	31437929
Plant	Origanum majorana	FooDB	31437929
Plant	Armoracia rusticana	FooDB	31437929
Plant	Ribes aureum var. villosum	FooDB	31437929
Plant	Prunus persica	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Brassica oleracea var. gemmifera	FooDB	31437929
Plant	Foeniculum vulgare	FooDB	31437929
Plant	Arctium lappa	FooDB	31437929
Plant	Vaccinium macrocarpon	FooDB	31437929
Plant	Brassica oleracea var. gongylodes	FooDB	31437929
Plant	Phoenix dactylifera	FooDB	31437929
Plant	Juglans cinerea	FooDB	31437929
Plant	Eruca vesicaria ssp. sativa	FooDB	31437929
Plant	Artocarpus altilis	FooDB	31437929
Plant		FooDB	31437929
Plant	Prunus cerasus	FooDB	31437929
Plant	Metroxylon sagu	FooDB	31437929
Plant	Vigna unguiculata	FooDB	31437929
Plant	Cynara scolymus	FooDB	31437929
Plant	Cyathea	FooDB	31437929
Plant	Vitis rotundifolia	FooDB	31437929
Plant	Rosmarinus officinalis	FooDB	31437929
Plant	Brosimum alicastrum	FooDB	31437929
Plant	Lentinus edodes	FooDB	31437929
Plant	Psidium cattleianum	FooDB	31437929
Plant	Citrus x paradisi	FooDB	31437929
Plant	Castanea mollissima	FooDB	31437929
Plant	Ficus carica	FooDB	31437929
Plant	Morus	FooDB	31437929
Plant	Lepidium sativum	FooDB	31437929
Plant	Vitis labrusca	FooDB	31437929
Plant	Beta vulgaris var. rubra	FooDB	31437929
Plant	Phytolacca americana	FooDB	31437929
Plant	Grifola frondosa	FooDB	31437929
Plant	Helianthus tuberosus	FooDB	31437929
Plant	Tetragonia tetragonioides	FooDB	31437929
Plant	Artemisia vulgaris	FooDB	31437929
Plant	Cucumis metuliferus	FooDB	31437929
Plant	Myrica	FooDB	31437929
Plant	Nephelium lappaceum	FooDB	31437929
Plant	Castanea crenata	FooDB	31437929
Plant	Litchi chinensis	FooDB	31437929
Plant	Corylus avellana	FooDB	31437929
Plant	Quercus	FooDB	31437929
Plant	Vaccinium angustifolium	FooDB	31437929
Plant	Juglans regia	FooDB	31437929
Plant		FooDB	31437929
Plant	Malpighia emarginata	FooDB	31437929
Plant	Trigonella foenum-graecum	FooDB	31437929
Plant	Physalis	FooDB	31437929
Plant	Thelesperma	FooDB	31437929
Plant	Brassica oleracea var. sabauda	FooDB	31437929
Plant	Brassica napus	FooDB	31437929
Plant	Asparagus officinalis	FooDB	31437929
Plant	Chamerion angustifolium	FooDB	31437929
Plant	Vaccinium elliottii	FooDB	31437929
Plant	Levisticum officinale	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB
Human Blood	Detected and Quantified	0.012	0.006			uM	Adolescent (13-18 years old)	Female	Anorexia nervosa	HMDB	10197568
Human Blood	Detected and Quantified	0.0075		0.004	0.011	uM	Adult (>18 years old)	Both	Normal	HMDB	12194936
Human Blood	Detected and Quantified	0.0084		0.0035	0.013	uM	Adult (>18 years old)	Female	Normal	HMDB	18230968
Human Blood	Detected and Quantified	0.016	0.009			uM	Adolescent (13-18 years old)	Female	Normal	HMDB	10197568
Human Erythrocyte	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Eye lens	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Placenta	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Platelet	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Skeletal muscle	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	29808030

External Links

HMDB ID

HMDB0001520

DrugBank ID

DB03247

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Flavin_mononucleotide

METLIN ID

6295

PubChem Compound

643976

PDB ID

Not Available

ChEBI ID

17621

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Brun TA, Chen J, Campbell TC, Boreham J, Feng Z, Parpia B, Shen TF, Li M: Urinary riboflavin excretion after a load test in rural China as a measure of possible riboflavin deficiency. Eur J Clin Nutr. 1990 Mar;44(3):195-206. [PubMed:2369885 ]
Ajayi OA: Bioavailability of riboflavin from fortified palm juice. Plant Foods Hum Nutr. 1989 Dec;39(4):375-80. doi: 10.1007/BF01092075. [PubMed:2631092 ]
Baeckert PA, Greene HL, Fritz I, Oelberg DG, Adcock EW: Vitamin concentrations in very low birth weight infants given vitamins intravenously in a lipid emulsion: measurement of vitamins A, D, and E and riboflavin. J Pediatr. 1988 Dec;113(6):1057-65. doi: 10.1016/s0022-3476(88)80583-3. [PubMed:3142982 ]
Edelbroek PM, Linssen AC, Zitman FG, Rooymans HG, de Wolff FA: Analgesic and antidepressive effects of low-dose amitriptyline in relation to its metabolism in patients with chronic pain. Clin Pharmacol Ther. 1986 Feb;39(2):156-62. doi: 10.1038/clpt.1986.27. [PubMed:3510800 ]
Bamji MS, Bhaskaram P, Jacob CM: Urinary riboflavin excretion and erythrocyte glutathione reductase activity in preschool children suffering from upper respiratory infections and measles. Ann Nutr Metab. 1987;31(3):191-6. doi: 10.1159/000177268. [PubMed:3592624 ]
Thurnham DI, Zheng SF, Munoz N, Crespi M, Grassi A, Hambidge KM, Chai TF: Comparison of riboflavin, vitamin A, and zinc status of Chinese populations at high and low risk for esophageal cancer. Nutr Cancer. 1985;7(3):131-43. doi: 10.1080/01635588509513848. [PubMed:3878498 ]
Schorah CJ, Wild J, Hartley R, Sheppard S, Smithells RW: The effect of periconceptional supplementation on blood vitamin concentrations in women at recurrence risk for neural tube defect. Br J Nutr. 1983 Mar;49(2):203-11. doi: 10.1079/bjn19830026. [PubMed:6830748 ]
Bates CJ, Prentice AM, Paul AA, Prentice A, Sutcliffe BA, Whitehead RG: Riboflavin status in infants born in rural Gambia, and the effect of a weaning food supplement. Trans R Soc Trop Med Hyg. 1982;76(2):253-8. doi: 10.1016/0035-9203(82)90291-7. [PubMed:7101408 ]
Buzina R, Grgic Z, Jusic M, Sapunar J, Milanovic N, Brubacher G: Nutritional status and physical working capacity. Hum Nutr Clin Nutr. 1982;36(6):429-38. [PubMed:7161138 ]
Booth CK, Clark T, Fenn A: Folic acid, riboflavin, thiamine, and vitamin B-6 status of a group of first-time blood donors. Am J Clin Nutr. 1998 Nov;68(5):1075-80. doi: 10.1093/ajcn/68.5.1075. [PubMed:9808225 ]
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Showing metabocard for Flavin mononucleotide (MMDBc0000570)

MOL for #<Metabolite:0x00007fe268e0d920>

3D MOL for #<Metabolite:0x00007fe268e0d920>

3D SDF for #<Metabolite:0x00007fe268e0d920>

3D-SDF for #<Metabolite:0x00007fe268e0d920>

PDB for #<Metabolite:0x00007fe268e0d920>

3D PDB for #<Metabolite:0x00007fe268e0d920>

SMILES for #<Metabolite:0x00007fe268e0d920>

INCHI for #<Metabolite:0x00007fe268e0d920>

Structure for #<Metabolite:0x00007fe268e0d920>

3D Structure for #<Metabolite:0x00007fe268e0d920>