Structure database (LMSD)

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LM IDLMFA07050394
Common Nametrans-oct-2-enoyl-CoA
Systematic Name2E-octenoyl-CoA
Synonyms(2E)-octenoyl-coenzyme A;2,3-trans-octenoyl coenzyme A;2E-octenoyl-CoA;2E-
octenoyl-coenzyme A;oct-2-trans-enoyl-CoA;oct-trans-2-enoyl-CoA;trans-2-
octenoyl-coenzyme A;trans-oct-2-enoyl-coenzyme A
Exact Mass
891.2040 (neutral)    Calculate m/z:
FormulaC29H48N7O17P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem CID11966175
KEGG IDC05276
HMDB IDHMDB02992
CHEBI ID27537
SWISSLIPIDS IDSLM:000001033
InChIKeyCPSDNAXXKWVYIY-NTLMCJQISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24
(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)
36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3
,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b9-8+/t18-,22-,2
3-,24+,28-/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@@H](O)C(=O)
NCCC(=O)NCCSC(/C=C/CCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms57Rings3Aromatic Rings2Rotatable Bonds25
 van der Waals
Molecular Volume
734.69Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP4.05Molar
Refractivity
204.33