Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51679
Common Name:	(S)-3-hydroxydecanoyl-CoA
Systematic Name:	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxydecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
RefMet Name:	3-Hydroxydecanoyl-CoA
Synonyms:	(S)-3-hydroxydecanoyl-coenzyme A; 3-Hydroxydecanoyl-coenzyme A; 3-OH 10:0-CoA; 3-OH C10:0-CoA; S-(3-hydroxydecanoyl)coenzyme A; beta-hydroxydecanoyl coenzyme A; beta-hydroxydecanoyl-CoA; coenzyme A S-3-hydroxydecanoate [PubChem Synonyms]
Exact Mass:	937.2459 (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:	C31H54N7O18P3S
InChIKey:	HIVSMYZAMUNFKZ-PNPVFPMQSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Fatty acyl CoAs [FA0705]
SMILES:	CCCCCCC[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:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11966158
CHEBI ID:	28325
HMDB ID:	HMDB0303998
KEGG ID:	C05264
Plant Metabolite Hub(Pmhub):	MS000018628

Calculated physicochemical properties (?):

Heavy Atoms:	60
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	28
van der Waals Molecular volume:	780.72 Å3 molecule-1
Toplogical Polar Sufrace Area:	385.93 Å2 molecule-1
Hydrogen Bond Donors:	10
Hydrogen Bond Acceptors:	22
logP:	4.31
Molar Refractivity:	215.56
Fraction sp3 Carbons:	0.74
sp3 Carbons:	23

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