Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68665
Common Name:	Nicotinamide purin-6-ol-dinucleotide
Systematic Name:	[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl hydrogen phosphate
RefMet Name:	Nicotinamide purin-6-ol-dinucleotide
Synonyms:	AC1L9956; Nicotinamide hypoxanthine dinucleotide; C04423 [PubChem Synonyms]
Exact Mass:	665.1010 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C21H27N6O15P2
InChIKey:	DGVSIBCCYUVRNA-NNYOXOHSSA-O
ClassyFire superclass:	Nucleosides, nucleotides, and analogues
ClassyFire class:	(5'->5')-dinucleotides
ClassyFire subclass:	(5'->5')-dinucleotides
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	c1cc(c[n+](c1)[C@H]1[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@H](n3cnc4c3[nH]cnc4=O)O2)O)O)O1)O)O)C(=O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135398705
KEGG ID:	C04423
Plant Metabolite Hub(Pmhub):	MS000018336

Calculated physicochemical properties (?):

Heavy Atoms:	44
Rings:	5
Aromatic Rings:	3
Rotatable Bonds:	11
van der Waals Molecular volume:	495.07 Å3 molecule-1
Toplogical Polar Sufrace Area:	316.35 Å2 molecule-1
Hydrogen Bond Donors:	8
Hydrogen Bond Acceptors:	19
logP:	0.71
Molar Refractivity:	143.74
Fraction sp3 Carbons:	0.48
sp3 Carbons:	10

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.