Structure database (LMSD)

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LM IDLMFA07050232
Common Name3-methylbut-2-enoyl-CoA
Systematic Name3-methyl-2-butenoyl-CoA
Synonyms3,3-dimethacrylyl-CoA;3,3-dimethacrylyl-coenzyme A;DMA-CoA;S-(3-Methyl-
crotonoyl)-coenzym-A;S-(3-methylcrotonoyl)-coenzyme-A;β,β-dimethacrylyl-
CoA;β,β-dimethacrylyl-coenzyme A
Exact Mass
849.1571 (neutral)    Calculate m/z:
FormulaC26H42N7O17P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110], Carbocyclic fatty acids[FA0114]
PubChem CID9549326
KEGG IDC03069
HMDB IDHMDB01493
CHEBI ID15486
InChIKeyBXIPALATIYNHJN-ZMHDXICWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,
4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-
18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,3
4)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/
s1
SMILES[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=
O)NCCC(=O)NCCSC(/C=C(\C)/C)=O)O1)N1C=NC2C(N)=NC=NC1=2
Ion mobilityView Ion mobility data
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms54Rings3Aromatic Rings2Rotatable Bonds21
 van der Waals
Molecular Volume
682.79Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP2.88Molar
Refractivity
190.48