Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51790
Common Name:	(S)-3-hydroxyoctanoyl-CoA
Systematic Name:	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyoctanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms:	(S)-3-hydroxycapryloyl-coenzyme A; (S)-3-hydroxyoctanoyl-coenzyme A [PubChem Synonyms]
Exact Mass:	909.2146 (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:	C29H50N7O18P3S
InChIKey:	ATVGTMKWKDUCMS-OTOYJEMWSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Fatty acyl CoAs [FA0705]
SMILES:	CCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](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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External database links:

PubChem CID:	11966216
LIPID MAPS ID:	LMFA07050160
CHEBI ID:	28632
MetaCyc ID:	CPD0-2224

Calculated physicochemical properties (?):

Heavy Atoms:	58
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	26
van der Waals Molecular volume:	746.12 Å3 molecule-1
Toplogical Polar Sufrace Area:	385.93 Å2 molecule-1
Hydrogen Bond Donors:	10
Hydrogen Bond Acceptors:	22
logP:	3.53
Molar Refractivity:	206.32
Fraction sp3 Carbons:	0.72
sp3 Carbons:	21

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