Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38082
Common Name:	4a-Carbinolamine tetrahydrobiopterin
Systematic Name:	(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-1,4,6,7-tetrahydropteridin-4-one
RefMet Name:	4a-Carbinolamine tetrahydrobiopterin
Synonyms:	[PubChem Synonyms]
Exact Mass:	239.1018 (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:	C9H13N5O3
InChIKey:	ZHQJVZLJDXWFFX-RPDRRWSUSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pteridines and derivatives [C0000109]
ClassyFire subclass:	Pterins and derivatives [C0000110]
ClassyFire direct parent:	Biopterins and derivatives [C0001651]
SMILES:	C[C@@H]([C@@H]([C@H]1CN=c2c(=N1)c(=O)nc(N)[nH]2)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135398653
CHEBI ID:	43120
HMDB ID:	HMDB0002215
KEGG ID:	C00268
Chemspider ID:	117564
METLIN ID:	6552
Plant Metabolite Hub(Pmhub):	MS000016838

Calculated physicochemical properties (?):

Heavy Atoms:	17
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	2
van der Waals Molecular volume:	210.35 Å3 molecule-1
Toplogical Polar Sufrace Area:	132.66 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	6
logP:	-1.46
Molar Refractivity:	63.00
Fraction sp3 Carbons:	0.56
sp3 Carbons:	5

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