MiMeDB: Showing metabocard for NMNH (MMDBc0030206)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:58:20 UTC

Update Date

2022-08-31 17:40:41 UTC

Metabolite ID

MMDBc0030206

Metabolite Identification

Common Name

NMNH

Description

NMNH is a member of the chemical class known as Nicotinamide Nucleotides. These are pyridine nucleotides, in which the pyridine base is nicotinamide or a derivative thereof.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05311207122D          

 26 27  0  0  0  0            999 V2000
   -1.4884    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665    3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0032   -0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4817   -1.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -0.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3489    3.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192    2.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3093    3.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    2.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    2.9390    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    3.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771    4.0694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820    3.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129    2.3256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  1  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 11 13  1  1  0  0  0
  8 14  1  6  0  0  0
  9 15  1  6  0  0  0
 16 10  1  0  0  0  0
 20  5  1  0  0  0  0
 21  7  1  0  0  0  0
 21 11  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
  7 23  1  6  0  0  0
  8 24  1  1  0  0  0
  9 25  1  1  0  0  0
 11 26  1  6  0  0  0
M  END


  Mrv0541 05311207122D          

 26 27  0  0  0  0            999 V2000
   -1.4884    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665    3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0032   -0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4817   -1.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -0.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3489    3.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192    2.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3093    3.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    2.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    2.9390    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    3.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771    4.0694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820    3.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129    2.3256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  1  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 11 13  1  1  0  0  0
  8 14  1  6  0  0  0
  9 15  1  6  0  0  0
 16 10  1  0  0  0  0
 20  5  1  0  0  0  0
 21  7  1  0  0  0  0
 21 11  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
  7 23  1  6  0  0  0
  8 24  1  1  0  0  0
  9 25  1  1  0  0  0
 11 26  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030206

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=CCC(=C2)C(O)=N)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1,3-4,7-9,11,14-15H,2,5H2,(H2,12,16)(H2,17,18,19)/t7-,8-,9-,11-/m1/s1

> <INCHI_KEY>
XQHMUSRSLNRVGA-TURQNECASA-N

> <FORMULA>
C11H17N2O8P

> <MOLECULAR_WEIGHT>
336.235

> <EXACT_MASS>
336.072252042

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
29.542421068532068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1,4-dihydropyridine-3-carboximidic acid

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-2.848595739944006

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.907448130902119

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.206734318715096

> <JCHEM_PKA_STRONGEST_BASIC>
8.14965497159585

> <JCHEM_POLAR_SURFACE_AREA>
163.76999999999998

> <JCHEM_REFRACTIVITY>
83.64680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-4H-pyridine-3-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   23  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1   13                                                       
CONECT    4    6   13                                                       
CONECT    5    7   20                                                       
CONECT    6    2    4   10                                                  
CONECT    7    5    8   21   23                                             
CONECT    8    7    9   14   24                                             
CONECT    9    8   11   15   25                                             
CONECT   10    6   12   16                                                  
CONECT   11    9   13   21   26                                             
CONECT   12   10                                                            
CONECT   13    3    4   11                                                  
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16   10                                                            
CONECT   17   22                                                            
CONECT   18   22                                                            
CONECT   19   22                                                            
CONECT   20    5   22                                                       
CONECT   21    7   11                                                       
CONECT   22   17   18   19   20                                             
CONECT   23    7                                                            
CONECT   24    8                                                            
CONECT   25    9                                                            
CONECT   26   11                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

Synonyms

Not Available

Molecular Formula

C₁₁H₁₇N₂O₈P

Average Mass

336.235

Monoisotopic Mass

336.072252042

IUPAC Name

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1,4-dihydropyridine-3-carboximidic acid

Traditional Name

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-4H-pyridine-3-carboximidic acid

CAS Registry Number

Not Available

SMILES

[H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=CCC(=C2)C(O)=N)[C@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C11H17N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1,3-4,7-9,11,14-15H,2,5H2,(H2,12,16)(H2,17,18,19)/t7-,8-,9-,11-/m1/s1

InChI Key

XQHMUSRSLNRVGA-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 phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
N-substituted nicotinamide
Pentose monosaccharide
Dihydropyridine
Monoalkyl phosphate
Hydropyridine
Alkyl phosphate
Monosaccharide
Phosphoric acid ester
Organic phosphoric acid derivative
Vinylogous amide
Tetrahydrofuran
Carboxamide group
1,2-diol
Secondary alcohol
Primary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Enamine
Oxacycle
Carboxylic acid derivative
Organic nitrogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

nicotinamide mononucleotide (CHEBI:74452 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	8.27 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-2.8	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.21	ChemAxon
pKa (Strongest Basic)	8.15	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	163.77 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	83.65 m³·mol⁻¹	ChemAxon
Polarizability	29.54 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

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

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/Eubacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Other Exposures

Source Type	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

National Museum of Natural History

METLIN ID

Not Available

PubChem Compound

9974249

PDB ID

Not Available

ChEBI ID

74452

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Keseler IM, Collado-Vides J, Santos-Zavaleta A, Peralta-Gil M, Gama-Castro S, Muniz-Rascado L, Bonavides-Martinez C, Paley S, Krummenacker M, Altman T, Kaipa P, Spaulding A, Pacheco J, Latendresse M, Fulcher C, Sarker M, Shearer AG, Mackie A, Paulsen I, Gunsalus RP, Karp PD: EcoCyc: a comprehensive database of Escherichia coli biology. Nucleic Acids Res. 2011 Jan;39(Database issue):D583-90. doi: 10.1093/nar/gkq1143. Epub 2010 Nov 21. [PubMed:21097882 ]

Showing metabocard for NMNH (MMDBc0030206)

MOL for #<Metabolite:0x00005645c9eff140>

3D MOL for #<Metabolite:0x00005645c9eff140>

3D SDF for #<Metabolite:0x00005645c9eff140>

3D-SDF for #<Metabolite:0x00005645c9eff140>

PDB for #<Metabolite:0x00005645c9eff140>

3D PDB for #<Metabolite:0x00005645c9eff140>

SMILES for #<Metabolite:0x00005645c9eff140>

INCHI for #<Metabolite:0x00005645c9eff140>

Structure for #<Metabolite:0x00005645c9eff140>

3D Structure for #<Metabolite:0x00005645c9eff140>