Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51330
Common Name:	3S-Hydroxytetradecanoyl-CoA
Systematic Name:	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxytetradecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
RefMet Name:	3-Hydroxymyristoyl-CoA
Synonyms:	[PubChem Synonyms]
Exact Mass:	993.3085 (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:	C35H62N7O18P3S
InChIKey:	OXBHKMHNDGRDCZ-STLSENOWSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Fatty acyl CoAs [FA0705]
SMILES:	CCCCCCCCCCC[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)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11966177
LIPID MAPS ID:	LMFA07050257
CHEBI ID:	27466
HMDB ID:	HMDB0003934
KEGG ID:	C05260
MetaCyc ID:	CPD0-2171
Plant Metabolite Hub(Pmhub):	MS000018624

Calculated physicochemical properties (?):

Heavy Atoms:	64
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	32
van der Waals Molecular volume:	849.92 Å3 molecule-1
Toplogical Polar Sufrace Area:	385.93 Å2 molecule-1
Hydrogen Bond Donors:	10
Hydrogen Bond Acceptors:	22
logP:	5.87
Molar Refractivity:	234.03
Fraction sp3 Carbons:	0.77
sp3 Carbons:	27

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME 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