MiMeDB: Showing metabocard for beta-nicotinamide D-ribonucleotide (MMDBc0054367)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:09:14 UTC

Update Date

2022-09-01 02:28:43 UTC

Metabolite ID

MMDBc0054367

Metabolite Identification

Common Name

beta-nicotinamide D-ribonucleotide

Description

Nicotinamide ribotide, also known as NMN, belongs to the class of organic compounds known as nicotinamide nucleotides. These are pyridine nucleotides, in which the pyridine base is nicotinamide or a derivative thereof. Nicotinamide ribotide (NMN) is an important intermediate metabolite in the nicotinate and nicotinamide metabolism pathway. Nicotinamide ribotide is an extremely weak basic (essentially neutral) compound (based on its pKa). Nicotinamide ribotide exists in all eukaryotes, ranging from yeast to humans. Instead of the deamidation to nicotinic acid, nicotinamide is directly converted to Nicotinamide ribotide by nicotinamide phosphoribosyltransferase (NAMPT, EC2.4.2.12). Within humans, nicotinamide ribotide participates in a number of enzymatic reactions. In particular, nicotinamide ribotide can be biosynthesized from nicotinamide riboside through its interaction with the enzyme cytosolic purine 5'-nucleotidase. In addition, nicotinamide ribotide can be biosynthesized from niacinamide and phosphoribosyl pyrophosphate through its interaction with the enzyme nicotinamide phosphoribosyltransferase. The enzyme Nicotinamide ribotide adenylyltransferase (NMNAT, 12), a member of the nucleotidyltransferase alpha/beta-phosphodiesterase superfamily, catalyzes the reaction Nicotinamide ribotide + ATP = Nicotinamide adenine dinucleotide (NAD) + PPi, representing the final step in the biosynthesis of NAD, a molecule playing a fundamental role as a cofactor in cellular redox reactions. In humans, nicotinamide ribotide is involved in nicotinate and nicotinamide metabolism. Thus Nicotinamide ribotide is an important metabolite for the maintenance of normal NAD biosynthesis, and circulating Nicotinamide ribotide levels may play an important role in regulating cell function in physiological and pathophysiological conditions. Mammals predominantly use nicotinamide rather than nicotinic acid as a precursor for NAD biosynthesis.

Structure

MOL SDF PDB SMILES InChI

Nicotinamide ribotide.mol
  Mrv1652305271900232D          

 22 23  0  0  0  0            999 V2000
    1.6154    0.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366    0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554   -0.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -0.0870    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0342   -0.5719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0342   -1.3969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7017   -1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -1.6518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0053   -2.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353   -0.9844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2496   -0.3169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603   -0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -1.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978   -1.6988    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978   -2.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1228   -1.6988    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2978   -0.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    2.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    2.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    2.5238    0.0000 N   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
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
  7 13  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 16  1  0  0  0  0
  7  6  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  2 20  1  0  0  0  0
M  CHG  2   6   1  18  -1
M  END
> <DATABASE_ID>
MMDBc0054367

> <DATABASE_NAME>
MIME

> <SMILES>
NC(=O)C1=CC=C[N+](=C1)[C@@H]1O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1

> <INCHI_KEY>
DAYLJWODMCOQEW-TURQNECASA-N

> <FORMULA>
C11H15N2O8P

> <MOLECULAR_WEIGHT>
334.2192

> <EXACT_MASS>
334.056601978

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.771259171588856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carbamoyl-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium

> <ALOGPS_LOGP>
-1.53

> <JCHEM_LOGP>
-6.244347915138411

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.238873946004625

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2136795738389177

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6275786986158498

> <JCHEM_POLAR_SURFACE_AREA>
166.25000000000003

> <JCHEM_REFRACTIVITY>
70.58569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carbamoyl-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Nicotinamide ribotide.mol                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       3.015   1.369   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.261   2.274   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.668   1.648   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.829   0.116   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.583  -0.789   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.177  -0.162   0.000  0.00  0.00           N+1
HETATM    7  C   UNK     0       1.931  -1.068   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.931  -2.608   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.177  -3.513   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.466  -3.083   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.010  -4.548   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.439  -1.838   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.466  -0.592   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.979  -1.838   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.749  -3.171   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0      -4.289  -3.171   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0      -4.289  -4.711   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.829  -3.171   0.000  0.00  0.00           O-1
HETATM   19  O   UNK     0      -4.289  -1.631   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.101   3.806   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.694   4.432   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       5.346   4.711   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    8   13    6                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12    7                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   17   18   19   15                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   21   22    2                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

Synonyms

Value	Source
3-(Aminocarbonyl)-1-(5-O-phosphonato-beta-D-ribofuranosyl)pyridinium	ChEBI
3-(Aminocarbonyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium, inner salt	ChEBI
beta-Nicotinamide D-ribonucleotide	ChEBI
beta-Nicotinamide mononucleotide	ChEBI
beta-Nicotinamide ribonucleotide	ChEBI
Nicotinamide D-ribonucleotide	ChEBI
Nicotinamide mononucleotide	ChEBI
Nicotinamide nucleotide	ChEBI
Nicotinamide ribonucleotide	ChEBI
NMN	ChEBI
3-(Aminocarbonyl)-1-(5-O-phosphonato-b-D-ribofuranosyl)pyridinium	Generator
3-(Aminocarbonyl)-1-(5-O-phosphonato-β-D-ribofuranosyl)pyridinium	Generator
3-(Aminocarbonyl)-1-(5-O-phosphono-b-D-ribofuranosyl)pyridinium, inner salt	Generator
3-(Aminocarbonyl)-1-(5-O-phosphono-β-D-ribofuranosyl)pyridinium, inner salt	Generator
b-Nicotinamide D-ribonucleotide	Generator
Β-nicotinamide D-ribonucleotide	Generator
b-Nicotinamide mononucleotide	Generator
Β-nicotinamide mononucleotide	Generator
b-Nicotinamide ribonucleotide	Generator
Β-nicotinamide ribonucleotide	Generator
Mononucleotide, nicotinamide	MeSH
3-(Aminocarbonyl)-1-(5-O-phosphono-b-D-ribofuranosyl)-pyridinium hydroxide inner salt	HMDB
3-(Aminocarbonyl)-1-(5-O-phosphono-b-D-ribofuranosyl)-pyridinium inner salt	HMDB
3-(Aminocarbonyl)-1-(5-O-phosphono-beta-delta-ribofuranosyl)-pyridinium hydroxide inner salt	HMDB
3-(Aminocarbonyl)-1-(5-O-phosphono-beta-delta-ribofuranosyl)-pyridinium inner salt	HMDB
3-Carbamoyl-1-b-D-ribofuranosylpyridinium hydroxide 5'-phosphate inner salt	HMDB
3-Carbamoyl-1-beta-delta-ribofuranosylpyridinium hydroxide 5'-phosphate inner salt	HMDB
b-D-NMN	HMDB
b-NMN	HMDB
beta-delta-NMN	HMDB
beta-NMN	HMDB
Nicotinamide ribonucleoside 5'-phosphate	HMDB
Bibenzoyl	HMDB
Diphenylethanedione	HMDB
Diphenylglyoxal	HMDB
1,2-Diphenylethane-1,2-dione	HMDB
Diphenylethane-1,2-dione	HMDB
Diphenyl-alpha-beta-ketone	HMDB
Phosphatidylinositol 4,5-bisphosphoric acid	HMDB
Diadenosine triphosphoric acid	HMDB
Adenosine (5')triphospho(5')adenosine	HMDB
Adenosine 5'-triphosphate 5'-adenosine	HMDB
Adenosine(3)triphosphate adenosine	HMDB
Adenosine(5')triphospho(5')adenosine	HMDB
Bis(adenosine)-5'-triphosphate	HMDB
p(1),p(3)-Bis(5'-adenosyl) trihydrogen triphosphate	HMDB
p(1),p(3)-Bis(5'-adenosyl) triphosphate	HMDB
p(1)-p(3)-Bis(5'-adenosyl) triphosphate	HMDB
P1,P3-Bis(5'-adenosyl) triphosphate	HMDB
Ap3a	HMDB
5'Ap3a	HMDB
p(1),(P3)-Bis(5'-adenosyl)triphosphate	HMDB
ApppA	HMDB
Tetrahydrofolate	HMDB
(6S)-Tetrahydrofolate	HMDB
(6S)-Tetrahydrofolic acid	HMDB
5,6,7,8-Tetrahydrofolate	HMDB
5,6,7,8-Tetrahydrofolic acid	HMDB
Tetra-H-folate	HMDB
Tetrahydrafolate	HMDB
Tetrahydropteroyl mono-L-glutamate	HMDB
Tetrahydropteroylglutamate	HMDB
1,4-Butanediamine	HMDB
1,4-Butylenediamine	HMDB
1,4-DIAMINOBUTANE	HMDB
1,4-Tetramethylenediamine	HMDB
Butane-1,4-diamine	HMDB
Butylenediamine	HMDB
H2N(CH2)4nh2	HMDB
Putrescin	HMDB
Putrescina	HMDB
Putreszin	HMDB
Tetramethylendiamin	HMDB
Tetramethylenediamine	HMDB
1,4-Butanediammonium	HMDB
Tetramethyldiamine	HMDB
1,4 Diaminobutane	HMDB
1,4 Butanediamine	HMDB

Molecular Formula

C₁₁H₁₅N₂O₈P

Average Mass

334.2192

Monoisotopic Mass

334.056601978

IUPAC Name

3-carbamoyl-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium

Traditional Name

3-carbamoyl-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium

CAS Registry Number

Not Available

SMILES

NC(=O)C1=CC=C[N+](=C1)[C@@H]1O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1

InChI Key

DAYLJWODMCOQEW-TURQNECASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nicotinamide nucleotides. These are pyridine nucleotides, in which the pyridine base is nicotinamide or a derivative thereof.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyridine nucleotides

Sub Class

Nicotinamide nucleotides

Direct Parent

Nicotinamide nucleotides

Alternative Parents

Substituents

Nicotinamide-nucleotide
Pentose-5-phosphate
Pentose phosphate
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
Monosaccharide phosphate
Nicotinamide
Pyridine carboxylic acid or derivatives
Monosaccharide
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Pyridinium
Pyridine
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
1,2-diol
Carboxamide group
Secondary alcohol
Primary carboxylic acid amide
Azacycle
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic zwitterion
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

nicotinamide mononucleotide (CHEBI:16171 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	4.16 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-6.2	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.21	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	166.25 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	70.59 m³·mol⁻¹	ChemAxon
Polarizability	28.77 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-006t-8902000000-75d46c23151f03298e05	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-01b9-4920300000-f0eec1327b9e3e217fdd	2017-10-06	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-00di-1931000000-5aa0e5ba467b6bdbb57f	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-00dj-6920000000-4720b1b8ab108dc1b499	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-00mk-8903000000-042bd96d57e63adafe44	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-00di-3900000000-013c2f02e48342e61b5e	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00di-3900000000-013c2f02e48342e61b5e	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1109000000-7e48df4297f6933ffc64	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002b-7419000000-c70e04daa2249a30318c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-9600000000-ec07884c9a438ebdba5a	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1009000000-623a45d318f08c622565	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9002000000-a9b586e58b5858c6d213	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0032-9000000000-3fde5442f77c9f4b54b3	2016-09-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)		2012-12-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, experimental)		2016-10-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, experimental)		2016-10-22	View Spectrum
2D NMR	[¹H, ¹H]-TOCSY 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

Not Available

Biospecimen Locations

Blood
Urine

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

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0013043	Water	Adenosine monophosphate	NAD-capped RNA hydrolase	Hydrolysis of bond	RHEA	34755880
MMDBr0013113	beta-nicotinamide D-ribonucleotide	Ammonium	Nicotinamide-nucleotide amidohydrolase PncC	Hydrolysis of bond	RHEA	34755880
MMDBr0013278	Adenosine triphosphate	ADP	Trifunctional NAD biosynthesis/regulator protein NadR	Phosphorylation	RHEA	34755880
MMDBr0014091	Adenosine triphosphate	diphosphate	Nicotinamide-nucleotide adenylyltransferase	Synthesis	RHEA	34755880
MMDBr0014092	Adenosine triphosphate	diphosphate	Trifunctional NAD biosynthesis/regulator protein NadR	Synthesis	RHEA	34755880

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
Eukaryota/Fungi	Ascomycota	3
Bacteria	Proteobacteria	97	Cattle ; Human ; Human feces; Chicken ; Human sputum; Human subgingival plaque; Human feces; pleural fluid plaque; bal; Human stool
Bacteria	Deinococcus-thermus	1
Bacteria	Actinobacteria	6	Cattle ; Human
Archaea/Archaea	Crenarchaeota	8
Archaea/Archaea	Euryarchaeota	31
Archaea/Archaea	nah	1
Archaea	Crenarchaeota	1
Bacteria	nah	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
Human Urine	Detected and Quantified	366.7		133.3	600	umol/mmol creatinine	Adult (>18 years old)	Both	Sodium Nitrate Consumption	HMDB	7618150
Human Blood	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0000229

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021912

KNApSAcK ID

C00019694

Chemspider ID

Not Available

KEGG Compound ID

C00455

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14180

PDB ID

Not Available

ChEBI ID

16171

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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 beta-nicotinamide D-ribonucleotide (MMDBc0054367)

MOL for #<Metabolite:0x00007f5a983532a8>

3D MOL for #<Metabolite:0x00007f5a983532a8>

3D SDF for #<Metabolite:0x00007f5a983532a8>

3D-SDF for #<Metabolite:0x00007f5a983532a8>

PDB for #<Metabolite:0x00007f5a983532a8>

3D PDB for #<Metabolite:0x00007f5a983532a8>

SMILES for #<Metabolite:0x00007f5a983532a8>

INCHI for #<Metabolite:0x00007f5a983532a8>

Structure for #<Metabolite:0x00007f5a983532a8>

3D Structure for #<Metabolite:0x00007f5a983532a8>