Structure database (LMSD)

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LM IDLMFA07050294
Common NameCinnamoyl-CoA
Systematic Name3-Phenyl-2E-propenoyl-CoA
Synonyms3-phenylacryloyl-CoA;3-phenylacryloyl-coenzyme A;3-phenylprop-2-enoyl-coenzyme
A;benzylideneacetyl-CoA;benzylideneacetyl-coenzyme A;β-phenylacryloyl-CoA;β-
phenylacryloyl-coenzyme A;cinnamoyl-coenzyme A
Exact Mass
897.1571 (neutral)    Calculate m/z:
FormulaC30H42N7O17P3S
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 CID6444037
KEGG IDC00540
CHEBI ID15463
InChIKeyJVNVHNHITFVWIX-FUEUKBNZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,23-,24-,25+,29-/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([H])C2C=CC=CC=2)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms58Rings4Aromatic Rings3Rotatable Bonds22
 van der Waals
Molecular Volume
720.81Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP3.63Molar
Refractivity
206.52