MiMeDB: Showing metabocard for FMNH2 (MMDBc0031992)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:57:49 UTC

Update Date

2022-08-31 18:27:18 UTC

Metabolite ID

MMDBc0031992

Metabolite Identification

Common Name

FMNH2

Description

NULL

Structure

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


  Mrv1652309042000182D          

 31 33  0  0  1  0            999 V2000
   14.8628  -11.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8628  -12.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773  -12.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2917  -12.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2917  -11.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773  -11.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0062  -12.8861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7207  -12.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7207  -11.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0062  -11.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4351  -12.8861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1496  -12.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1496  -11.6485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4351  -11.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0062  -13.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2917  -14.1236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2917  -14.9486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5773  -15.3611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8628  -14.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1483  -15.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773  -13.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0062  -15.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773  -16.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8641  -12.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4351  -10.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1483  -11.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1483  -12.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4338  -14.9486    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.7193  -15.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4338  -14.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1483  -14.5361    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  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 18 23  1  6  0  0  0
 12 24  2  0  0  0  0
 14 25  2  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END

HMDB0001142
     RDKit          3D
FMNH2
 54 56  0  0  0  0  0  0  0  0999 V2000
   -4.5345    3.1947   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540    2.0013   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486    0.7587    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -0.3075    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753   -0.1826   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    1.0978   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832    2.1624   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995    3.5085   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -1.2675   -0.5206 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754   -1.1339   -0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971   -0.8705    0.1056 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3678   -1.8795    1.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145    0.4172    0.7827 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6891    1.5176   -0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    0.4842    1.7112 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6560    1.7187    2.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004    0.5234    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9734    1.5562   -0.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976    1.5705   -0.9627 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.5393    1.2607   -0.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168    0.4509   -2.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5527    3.1057   -1.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954   -2.5707   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350   -3.6625   -0.2385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179   -4.8932    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -5.8944    0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510   -5.0549    0.5891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -3.9560    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3839   -4.0853    1.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744   -2.7105    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381   -1.6119    0.4839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6080    2.8621    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931    3.8126   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217    3.8037    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408    0.5931    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369    1.2098   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830    3.7937   -2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    3.5317   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325    4.2904   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093   -0.3241   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535   -2.0092   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -1.0764   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -1.7333    1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360    0.6452    1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551    1.2215   -0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323   -0.2952    2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539    2.0414    2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -0.4113    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    0.7397    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282   -0.2481   -2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3217    3.6058   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -3.6110   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303   -5.9975    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252   -1.6925    0.8510 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
  9 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
  7  2  1  0
 30 23  2  0
 31  4  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  6
 12 43  1  0
 13 44  1  1
 14 45  1  0
 15 46  1  1
 16 47  1  0
 17 48  1  0
 17 49  1  0
 21 50  1  0
 22 51  1  0
 24 52  1  0
 27 53  1  0
 31 54  1  0
M  END


  Mrv1652309042000182D          

 31 33  0  0  1  0            999 V2000
   14.8628  -11.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8628  -12.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773  -12.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2917  -12.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2917  -11.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773  -11.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0062  -12.8861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7207  -12.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7207  -11.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0062  -11.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4351  -12.8861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1496  -12.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1496  -11.6485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4351  -11.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0062  -13.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2917  -14.1236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2917  -14.9486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5773  -15.3611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8628  -14.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1483  -15.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773  -13.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0062  -15.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773  -16.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8641  -12.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4351  -10.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1483  -11.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1483  -12.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4338  -14.9486    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.7193  -15.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4338  -14.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1483  -14.5361    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  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 18 23  1  6  0  0  0
 12 24  2  0  0  0  0
 14 25  2  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031992

> <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=C(N2)C(=O)NC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N4O9P/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/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12+,14-/m0/s1

> <INCHI_KEY>
YTNIXZGTHTVJBW-SCRDCRAPSA-N

> <FORMULA>
C17H23N4O9P

> <MOLECULAR_WEIGHT>
458.3597

> <EXACT_MASS>
458.120264866

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.64647898106709

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-1H,2H,3H,4H,5H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-1.1133401606666669

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.508886308657804

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.496334340949363

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5198094632847409

> <JCHEM_POLAR_SURFACE_AREA>
200.92

> <JCHEM_REFRACTIVITY>
118.50809999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fmnh(.)

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001142
     RDKit          3D
FMNH2
 54 56  0  0  0  0  0  0  0  0999 V2000
   -4.5345    3.1947   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540    2.0013   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486    0.7587    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -0.3075    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753   -0.1826   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    1.0978   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832    2.1624   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995    3.5085   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -1.2675   -0.5206 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754   -1.1339   -0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971   -0.8705    0.1056 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3678   -1.8795    1.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145    0.4172    0.7827 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6891    1.5176   -0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    0.4842    1.7112 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6560    1.7187    2.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004    0.5234    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9734    1.5562   -0.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976    1.5705   -0.9627 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.5393    1.2607   -0.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168    0.4509   -2.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5527    3.1057   -1.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954   -2.5707   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350   -3.6625   -0.2385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179   -4.8932    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -5.8944    0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510   -5.0549    0.5891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -3.9560    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3839   -4.0853    1.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744   -2.7105    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381   -1.6119    0.4839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6080    2.8621    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931    3.8126   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217    3.8037    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408    0.5931    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369    1.2098   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830    3.7937   -2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    3.5317   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325    4.2904   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093   -0.3241   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535   -2.0092   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -1.0764   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -1.7333    1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360    0.6452    1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551    1.2215   -0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323   -0.2952    2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539    2.0414    2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -0.4113    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    0.7397    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282   -0.2481   -2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3217    3.6058   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -3.6110   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303   -5.9975    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252   -1.6925    0.8510 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
  9 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
  7  2  1  0
 30 23  2  0
 31  4  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  6
 12 43  1  0
 13 44  1  1
 14 45  1  0
 15 46  1  1
 16 47  1  0
 17 48  1  0
 17 49  1  0
 21 50  1  0
 22 51  1  0
 24 52  1  0
 27 53  1  0
 31 54  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      27.744 -21.744   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.744 -23.284   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.078 -24.054   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.411 -23.284   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.411 -21.744   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.078 -20.974   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      31.745 -24.054   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      33.079 -23.284   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.079 -21.744   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      31.745 -20.974   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      34.412 -24.054   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      35.746 -23.284   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      35.746 -21.744   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      34.412 -20.974   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.745 -25.594   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.411 -26.364   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.411 -27.904   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.078 -28.674   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.744 -27.904   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      26.410 -28.674   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      29.078 -25.594   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      31.745 -28.674   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      29.078 -30.214   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      37.080 -24.054   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      34.412 -19.434   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      26.410 -20.974   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.410 -24.054   0.000  0.00  0.00           C+0
HETATM   28  P   UNK     0      25.076 -27.904   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      23.743 -28.674   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      25.076 -26.364   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      26.410 -27.134   0.000  0.00  0.00           O+0
CONECT    1    2    6   26                                                  
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1                                                       
CONECT    7    4    8   15                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9    5                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   25                                                  
CONECT   15    7   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   28                                                       
CONECT   21   16                                                            
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24   12                                                            
CONECT   25   14                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28   20   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0001142
HETATM    1  C1  UNL     1      -4.534   3.195  -0.040  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.654   2.001  -0.138  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.049   0.759   0.230  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.178  -0.308   0.113  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.875  -0.183  -0.374  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.508   1.098  -0.741  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.383   2.162  -0.622  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.900   3.509  -1.041  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.979  -1.267  -0.521  1.00  0.00           N  
HETATM   10  C9  UNL     1       0.375  -1.134  -0.932  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.397  -0.871   0.106  1.00  0.00           C  
HETATM   12  O1  UNL     1       1.368  -1.880   1.108  1.00  0.00           O  
HETATM   13  C11 UNL     1       1.514   0.417   0.783  1.00  0.00           C  
HETATM   14  O2  UNL     1       1.689   1.518  -0.047  1.00  0.00           O  
HETATM   15  C12 UNL     1       2.745   0.484   1.711  1.00  0.00           C  
HETATM   16  O3  UNL     1       2.656   1.719   2.372  1.00  0.00           O  
HETATM   17  C13 UNL     1       4.000   0.523   0.884  1.00  0.00           C  
HETATM   18  O4  UNL     1       3.973   1.556  -0.052  1.00  0.00           O  
HETATM   19  P1  UNL     1       5.398   1.571  -0.963  1.00  0.00           P  
HETATM   20  O5  UNL     1       6.539   1.261  -0.034  1.00  0.00           O  
HETATM   21  O6  UNL     1       5.317   0.451  -2.241  1.00  0.00           O  
HETATM   22  O7  UNL     1       5.553   3.106  -1.662  1.00  0.00           O  
HETATM   23  C14 UNL     1      -1.495  -2.571  -0.132  1.00  0.00           C  
HETATM   24  N2  UNL     1      -0.735  -3.663  -0.238  1.00  0.00           N  
HETATM   25  C15 UNL     1      -1.218  -4.893   0.122  1.00  0.00           C  
HETATM   26  O8  UNL     1      -0.475  -5.894   0.009  1.00  0.00           O  
HETATM   27  N3  UNL     1      -2.451  -5.055   0.589  1.00  0.00           N  
HETATM   28  C16 UNL     1      -3.221  -3.956   0.697  1.00  0.00           C  
HETATM   29  O9  UNL     1      -4.384  -4.085   1.134  1.00  0.00           O  
HETATM   30  C17 UNL     1      -2.774  -2.710   0.347  1.00  0.00           C  
HETATM   31  N4  UNL     1      -3.638  -1.612   0.484  1.00  0.00           N  
HETATM   32  H1  UNL     1      -5.608   2.862   0.059  1.00  0.00           H  
HETATM   33  H2  UNL     1      -4.493   3.813  -0.957  1.00  0.00           H  
HETATM   34  H3  UNL     1      -4.322   3.804   0.844  1.00  0.00           H  
HETATM   35  H4  UNL     1      -5.041   0.593   0.615  1.00  0.00           H  
HETATM   36  H5  UNL     1      -0.537   1.210  -1.145  1.00  0.00           H  
HETATM   37  H6  UNL     1      -2.283   3.794  -2.040  1.00  0.00           H  
HETATM   38  H7  UNL     1      -0.791   3.532  -1.000  1.00  0.00           H  
HETATM   39  H8  UNL     1      -2.233   4.290  -0.302  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.509  -0.324  -1.722  1.00  0.00           H  
HETATM   41  H10 UNL     1       0.754  -2.009  -1.551  1.00  0.00           H  
HETATM   42  H11 UNL     1       2.410  -1.076  -0.378  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.616  -1.733   1.725  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.636   0.645   1.462  1.00  0.00           H  
HETATM   45  H14 UNL     1       1.855   1.221  -0.977  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.732  -0.295   2.466  1.00  0.00           H  
HETATM   47  H16 UNL     1       3.554   2.041   2.659  1.00  0.00           H  
HETATM   48  H17 UNL     1       4.201  -0.411   0.331  1.00  0.00           H  
HETATM   49  H18 UNL     1       4.856   0.740   1.556  1.00  0.00           H  
HETATM   50  H19 UNL     1       6.028  -0.248  -2.146  1.00  0.00           H  
HETATM   51  H20 UNL     1       6.322   3.606  -1.245  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.216  -3.611  -0.593  1.00  0.00           H  
HETATM   53  H22 UNL     1      -2.830  -5.997   0.869  1.00  0.00           H  
HETATM   54  H23 UNL     1      -4.625  -1.693   0.851  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3    7
CONECT    3    4   35
CONECT    4    5    5   31
CONECT    5    6    9
CONECT    6    7    7   36
CONECT    7    8
CONECT    8   37   38   39
CONECT    9   10   23
CONECT   10   11   40   41
CONECT   11   12   13   42
CONECT   12   43
CONECT   13   14   15   44
CONECT   14   45
CONECT   15   16   17   46
CONECT   16   47
CONECT   17   18   48   49
CONECT   18   19
CONECT   19   20   20   21   22
CONECT   21   50
CONECT   22   51
CONECT   23   24   30   30
CONECT   24   25   52
CONECT   25   26   26   27
CONECT   27   28   53
CONECT   28   29   29   30
CONECT   30   31
CONECT   31   54
END

HMDB0001142
     RDKit          3D
FMNH2
 54 56  0  0  0  0  0  0  0  0999 V2000
   -4.5345    3.1947   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540    2.0013   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486    0.7587    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -0.3075    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753   -0.1826   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    1.0978   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832    2.1624   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995    3.5085   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -1.2675   -0.5206 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754   -1.1339   -0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971   -0.8705    0.1056 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3678   -1.8795    1.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145    0.4172    0.7827 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6891    1.5176   -0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    0.4842    1.7112 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6560    1.7187    2.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004    0.5234    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9734    1.5562   -0.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976    1.5705   -0.9627 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.5393    1.2607   -0.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168    0.4509   -2.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5527    3.1057   -1.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954   -2.5707   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350   -3.6625   -0.2385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179   -4.8932    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -5.8944    0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510   -5.0549    0.5891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -3.9560    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3839   -4.0853    1.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744   -2.7105    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381   -1.6119    0.4839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6080    2.8621    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931    3.8126   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217    3.8037    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408    0.5931    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369    1.2098   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830    3.7937   -2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    3.5317   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325    4.2904   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093   -0.3241   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535   -2.0092   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -1.0764   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -1.7333    1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360    0.6452    1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551    1.2215   -0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323   -0.2952    2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539    2.0414    2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -0.4113    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    0.7397    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282   -0.2481   -2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3217    3.6058   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -3.6110   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303   -5.9975    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252   -1.6925    0.8510 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
  9 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
  7  2  1  0
 30 23  2  0
 31  4  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  6
 12 43  1  0
 13 44  1  1
 14 45  1  0
 15 46  1  1
 16 47  1  0
 17 48  1  0
 17 49  1  0
 21 50  1  0
 22 51  1  0
 24 52  1  0
 27 53  1  0
 31 54  1  0
M  END

Synonyms

Value	Source
1,5-Dihydroriboflavin 5'-(dihydrogen phosphate)	ChEBI
Flavin mononucleotide (reduced)	ChEBI
FMNH	ChEBI
Reduced FMN	ChEBI
1,5-Dihydroriboflavin 5'-(dihydrogen phosphoric acid)	Generator
Reduced flavin mononucleotide	HMDB
Flavin mononucleotide hydroquinone	MeSH, HMDB

Molecular Formula

C₁₇H₂₃N₄O₉P

Average Mass

458.3597

Monoisotopic Mass

458.120264866

IUPAC Name

{[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-1H,2H,3H,4H,5H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}phosphonic acid

Traditional Name

fmnh(.)

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=C(N2)C(=O)NC(=O)N1

InChI Identifier

InChI=1S/C17H23N4O9P/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/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12+,14-/m0/s1

InChI Key

YTNIXZGTHTVJBW-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
Alkyldiarylamine
Monosaccharide phosphate
Pteridine
Pyrimidone
Monoalkyl phosphate
Monosaccharide
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Benzenoid
Vinylogous amide
Heteroaromatic compound
Urea
Secondary alcohol
Lactam
Secondary amine
Azacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organonitrogen compound
Amine
Alcohol
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organic oxide
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

flavin mononucleotide (CHEBI:16048 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.64 g/L	ALOGPS
logP	-0.17	ALOGPS
logP	-1.1	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	1.5	ChemAxon
pKa (Strongest Basic)	-0.52	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	200.92 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	118.51 m³·mol⁻¹	ChemAxon
Polarizability	41.65 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	splash10-0007-8985500000-75b16c96ea0f481a249b	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-3097008000-4a68372916e7237f45d3	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-0134900000-c067efd0cfc36a1e948b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2391000000-d074adaacd074db90166	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-1290000000-c7e71e5446c90cf0229b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-06fr-9686800000-5cbc632057bde5fb7731	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-9130000000-c711ab545300e0d990b8	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-b1fb1fadd3de6e9ce4bb	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0003900000-159698f8e2f51a77a650	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01oy-2039100000-3d12d69e3f37a5d16d9d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4m-1091000000-4227f41a22b0e7dc3bdc	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-056r-9000800000-adceeefc6ce022df6b41	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-92fea992d3a941dc7202	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank
Mevalonate Pathway
Bloch Pathway (Cholesterol Biosynthesis)
Kandutsch-Russell Pathway (Cholesterol Biosynthesis)

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	329	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool; Pig ; Cattle ; Rat ; Dog ; Lion ; Chicken ; Human sputum; Human subgingival plaque	Unknown
Bacteria	Actinobacteria	46	Human ; Human feces; Cattle
Eukaryota/Fungi	Ascomycota	39	Human feces; Human supragingival plaque; Human saliva	Unknown
Bacteria	Firmicutes	55	Human feces; Human ; Catfish ; Human subgingival plaque; Human saliva
Bacteria	Cyanobacteria	2
Bacteria	nah	3
Archaea/Archaea	Crenarchaeota	1
Bacteria	Aquificae	4
Archaea/Archaea	Euryarchaeota	6
Bacteria	Chlamydiae	10	Human ; Sheep ; Cat
Bacteria	Deinococcus-thermus	4
Archaea	Crenarchaeota	1
Bacteria	Verrucomicrobia	1	Human ; Human feces
Bacteria	Bacteroidetes	6	Human ; Human feces
Bacteria	Chlorobi	1
Bacteria	Chloroflexi	2
Bacteria	Fusobacteria	1	Human ; Human feces
Bacteria	Acidobacteria	2
Bacteria	Spirochaetes	6	Human
Bacteria	Tenericutes	2	Human
Bacteria	Thermotogae	5
Bacteria	Planctomycetes	1
Bacteria	Nitrospirae	1
Eukaryota/Fungi	Basidiomycota	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0001142

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022449

KNApSAcK ID

Not Available

Chemspider ID

393046

KEGG Compound ID

C01847

BioCyc ID

FMNH2

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6034

PubChem Compound

445395

PDB ID

Not Available

ChEBI ID

16048

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for FMNH2 (MMDBc0031992)

MOL for #<Metabolite:0x00007fecf4559270>

3D MOL for #<Metabolite:0x00007fecf4559270>

3D SDF for #<Metabolite:0x00007fecf4559270>

3D-SDF for #<Metabolite:0x00007fecf4559270>

PDB for #<Metabolite:0x00007fecf4559270>

3D PDB for #<Metabolite:0x00007fecf4559270>

SMILES for #<Metabolite:0x00007fecf4559270>

INCHI for #<Metabolite:0x00007fecf4559270>

Structure for #<Metabolite:0x00007fecf4559270>

3D Structure for #<Metabolite:0x00007fecf4559270>