Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37153
Common Name:	Sepiapterin
Systematic Name:	2-amino-6-[(2S)-2-hydroxypropanoyl]-1,4,7,8-tetrahydropteridin-4-one
RefMet Name:	Sepiapterin
Synonyms:	[PubChem Synonyms]
Exact Mass:	237.0862 (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:	C9H11N5O3
InChIKey:	VPVOXUSPXFPWBN-VKHMYHEASA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pteridines and derivatives [C0000109]
ClassyFire subclass:	Pterins and derivatives [C0000110]
ClassyFire direct parent:	Pterins and derivatives [C0000110]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@@H](C(=O)C1=Nc2c(NC1)[nH]c(N)nc2=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135398579
CHEBI ID:	194527
HMDB ID:	HMDB0000238
KEGG ID:	C00835
Chemspider ID:	58746
METLIN ID:	5244
MetaCyc ID:	CPD-374
NP-MRD ID(NMR):	NP0000204
Plant Metabolite Hub(Pmhub):	MS000000498

Calculated physicochemical properties (?):

Heavy Atoms:	17
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	196.81 Å3 molecule-1
Toplogical Polar Sufrace Area:	133.46 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	5
logP:	0.11
Molar Refractivity:	62.58
Fraction sp3 Carbons:	0.33
sp3 Carbons:	3

Human Pathway links:

HMDB and KEGG 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