Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67508
Common Name:	NADP
Systematic Name:	Nicotinamide-adenine dinucleotide phosphate
RefMet Name:	NADP
Synonyms:	NADP; coenzyme II; triphosphopyridine nucleotide; Codehydrase II; nicotinamide adenine dinucleotide phosphate [PubChem Synonyms]
Exact Mass:	743.0755 (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:	C21H28N7O17P3
InChIKey:	XJLXINKUBYWONI-NNYOXOHSSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues
ClassyFire class:	(5'->5')-dinucleotides
ClassyFire subclass:	(5'->5')-dinucleotides
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
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](n3cnc4c(N)ncnc34)O2)OP(=O)(O)O)O)O1)O)O)C(=O)N
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5885
CHEBI ID:	44409
HMDB ID:	HMDB0304435
KEGG ID:	C00006
BMRB ID:	bmse000263
MetaCyc ID:	NADP
NP-MRD ID(NMR):	NP0000974
Plant Metabolite Hub(Pmhub):	MS000009859

Calculated physicochemical properties (?):

Heavy Atoms:	48
Rings:	5
Aromatic Rings:	3
Rotatable Bonds:	13
van der Waals Molecular volume:	543.48 Å3 molecule-1
Toplogical Polar Sufrace Area:	368.93 Å2 molecule-1
Hydrogen Bond Donors:	9
Hydrogen Bond Acceptors:	22
logP:	0.71
Molar Refractivity:	155.92
Fraction sp3 Carbons:	0.48
sp3 Carbons:	10

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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.