Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37634
Common Name:	3-Hydroxybutyryl-CoA
Systematic Name:	{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[(3R)-3-hydroxybutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	853.1520 (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:	C25H42N7O18P3S
InChIKey:	QHHKKMYHDBRONY-JYMPOPDUSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Fatty acyl CoAs [FA0705]
SMILES:	C[C@H](CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)OP(=O)(O)O)O)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440045
CHEBI ID:	15452
HMDB ID:	HMDB0001166
KEGG ID:	C03561
Chemspider ID:	389056
METLIN ID:	456
MetaCyc ID:	CPD-650
Plant Metabolite Hub(Pmhub):	MS000017120

Calculated physicochemical properties (?):

Heavy Atoms:	54
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	22
van der Waals Molecular volume:	676.92 Å3 molecule-1
Toplogical Polar Sufrace Area:	385.93 Å2 molecule-1
Hydrogen Bond Donors:	10
Hydrogen Bond Acceptors:	22
logP:	1.97
Molar Refractivity:	187.86
Fraction sp3 Carbons:	0.68
sp3 Carbons:	17

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