Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51661
Common Name:	3-hydroxyisovaleryl-CoA
Systematic Name:	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
RefMet Name:	3-Hydroxyisovaleryl-CoA
Synonyms:	3-hydroxy-3-methylbutanoyl-CoA; 3-hydroxy-3-methylbutanoyl-coenzyme A; 3-hydroxy-3-methylbutyryl-CoA; 3-hydroxy-3-methylbutyryl-coenzyme A; beta-hydroxyisovaleryl-CoA; beta-hydroxyisovaleryl-coenzyme-A [PubChem Synonyms]
Exact Mass:	867.1676 (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:	C26H44N7O18P3S
InChIKey:	PEVZKILCBDEOBT-CITAKDKDSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Fatty acyl CoAs [FA0705]
SMILES:	CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C)(C)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11966188
LIPID MAPS ID:	LMFA07050222
CHEBI ID:	28291
HMDB ID:	HMDB0006870
Plant Metabolite Hub(Pmhub):	MS000018955

Calculated physicochemical properties (?):

Heavy Atoms:	55
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	22
van der Waals Molecular volume:	694.22 Å3 molecule-1
Toplogical Polar Sufrace Area:	385.93 Å2 molecule-1
Hydrogen Bond Donors:	10
Hydrogen Bond Acceptors:	22
logP:	2.36
Molar Refractivity:	192.47
Fraction sp3 Carbons:	0.69
sp3 Carbons:	18

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