Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50103
Common Name:	3-methylbut-2-enoyl-CoA
Systematic Name:	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
RefMet Name:	3-Methylbut-2-enoyl-CoA
Synonyms:	3,3-dimethacrylyl-CoA; 3,3-dimethacrylyl-coenzyme A; DMA-CoA; S-(3-Methyl-crotonoyl)-coenzym-A; S-(3-methylcrotonoyl)-coenzyme-A; beta,beta-dimethacrylyl-CoA; beta,beta-dimethacrylyl-coenzyme A [PubChem Synonyms]
Exact Mass:	849.1571 (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:	C26H42N7O17P3S
InChIKey:	BXIPALATIYNHJN-ZMHDXICWSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Fatty acyl CoAs [FA0705]
Massbank MS spectra:	View MS spectra
SMILES:	CC(=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)C
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:	9549326
LIPID MAPS ID:	LMFA07050232
CHEBI ID:	15486
HMDB ID:	HMDB0001493
KEGG ID:	C03069
Plant Metabolite Hub(Pmhub):	MS000015919

Calculated physicochemical properties (?):

Heavy Atoms:	54
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	21
van der Waals Molecular volume:	682.79 Å3 molecule-1
Toplogical Polar Sufrace Area:	365.70 Å2 molecule-1
Hydrogen Bond Donors:	9
Hydrogen Bond Acceptors:	21
logP:	2.88
Molar Refractivity:	190.48
Fraction sp3 Carbons:	0.62
sp3 Carbons:	16

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