Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50110
Common Name:	4,8,12-trimethyltridecanoyl-CoA
Systematic Name:	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(4,8,12-trimethyltridecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
Synonyms:	4,8,12-TMTD-CoA; 4,8,12-trimethyltridecanoyl-coenzyme A; 4,8,12-trimethyltridecylyl-CoA; 4,8,12-trimethyltridecylyl-coenzyme A [PubChem Synonyms]
Exact Mass:	1005.3449 (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:	C37H66N7O17P3S
InChIKey:	ZYUOZFCHODHLHG-LEJRVOBCSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Fatty acyl CoAs [FA0705]
SMILES:	CC(C)CCCC(C)CCCC(C)CCC(=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:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11966114
LIPID MAPS ID:	LMFA07050259
CHEBI ID:	15495
MetaCyc ID:	4812-TRIMETHYLTRIDECANOYL-COA
Plant Metabolite Hub(Pmhub):	MS000019505

Calculated physicochemical properties (?):

Heavy Atoms:	65
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	31
van der Waals Molecular volume:	875.73 Å3 molecule-1
Toplogical Polar Sufrace Area:	365.70 Å2 molecule-1
Hydrogen Bond Donors:	9
Hydrogen Bond Acceptors:	21
logP:	6.97
Molar Refractivity:	241.15
Fraction sp3 Carbons:	0.78
sp3 Carbons:	29

Human Pathway links:

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