Structure database (LMSD)

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LM IDLMFA07050282
Common Nameacryloyl-CoA
Systematic Name2-propenyl-CoA
SynonymsAcryloyl-coa;Acryloyl-coenzyme A;Acrylyl-coa;Coenzyme A, S-2-propenoate
Exact Mass
821.1258 (neutral)    Calculate m/z:
FormulaC24H38N7O17P3S
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]
AbbrevCoA 3:1
PubChem CID9543026
KEGG IDC00894
HMDB IDHMDB02307
CHEBI ID15513
InChIKeyPOODSGUMUCVRTR-IEXPHMLFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1
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SMILES
[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(C=C)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms52Rings3Aromatic Rings2Rotatable Bonds21
 van der Waals
Molecular Volume
648.19Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP2.10Molar
Refractivity
181.24