Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51361
Common Name:	trans-oct-2-enoyl-CoA
Systematic Name:	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-oct-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
RefMet Name:	2E-Octenoyl-CoA
Synonyms:	(2E)-octenoyl-coenzyme A; 2,3-trans-octenoyl coenzyme A; 2E-octenoyl-CoA; 2E-octenoyl-coenzyme A; oct-2-trans-enoyl-CoA; oct-trans-2-enoyl-CoA; trans-2-octenoyl-coenzyme A; trans-oct-2-enoyl-coenzyme A [PubChem Synonyms]
Exact Mass:	891.2040 (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:	C29H48N7O17P3S
InChIKey:	CPSDNAXXKWVYIY-NTLMCJQISA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Fatty acyl CoAs [FA0705]
SMILES:	CCCCC/C=C/C(=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
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11966175
LIPID MAPS ID:	LMFA07050394
CHEBI ID:	27537
HMDB ID:	HMDB0003949
KEGG ID:	C05276
Plant Metabolite Hub(Pmhub):	MS000018639

Calculated physicochemical properties (?):

Heavy Atoms:	57
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	25
van der Waals Molecular volume:	734.69 Å3 molecule-1
Toplogical Polar Sufrace Area:	365.70 Å2 molecule-1
Hydrogen Bond Donors:	9
Hydrogen Bond Acceptors:	21
logP:	4.05
Molar Refractivity:	204.33
Fraction sp3 Carbons:	0.66
sp3 Carbons:	19

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