Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37233
Common Name:	2'-Deoxysepiapterin
Systematic Name:	2-amino-6-propanoyl-1,4,7,8-tetrahydropteridin-4-one
RefMet Name:	2'-Deoxysepiapterin
Synonyms:	[PubChem Synonyms]
Exact Mass:	221.0913 (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:	C9H11N5O2
InChIKey:	MXQYRFPIGKAGPW-UHFFFAOYSA-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]
SMILES:	CCC(=O)C1=Nc2c(NC1)[nH]c(N)nc2=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135703419
CHEBI ID:	166566
HMDB ID:	HMDB0000389
Chemspider ID:	13628076
Plant Metabolite Hub(Pmhub):	MS000043035

Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	188.02 Å3 molecule-1
Toplogical Polar Sufrace Area:	113.23 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	4
logP:	0.86
Molar Refractivity:	60.68
Fraction sp3 Carbons:	0.33
sp3 Carbons:	3

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