Structure database (LMSD)

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LM IDLMFA07050060
Common NameCoA(18:2(6Z,9Z))
Systematic Name6Z,9Z-octadecadienoyl-CoA
Synonyms-
Exact Mass
1029.3449 (neutral)    Calculate m/z:
FormulaC39H66N7O17P3S
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 CID52922047
KEGG IDC02050
HMDB IDHMDB0062239
CHEBI ID15530
InChIKeyJCRYGPFEDHBITQ-VYSJPFRISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23
-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(
62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,14-15,2
6-28,32-34,38,49-50H,4-10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(
H2,40,43,44)(H2,52,53,54)/b12-11-,15-14-/t28-,32?,33?,34+,38-/m1/s1
SMILESC([C@@](C)(C)[C@](C(=O)NCCC(=O)NCCSC(CCCC/C=C\C/C=C\CCCCCCCC)=O)(O)[H])OP(O)(OP(
O)(=O)OC[C@@H]1C(C([C@@H](O1)N1C=NC2C(=NC=NC1=2)N)O)OP(O)(O)=O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms67Rings3Aromatic Rings2Rotatable Bonds34
 van der Waals
Molecular Volume
905.05Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP7.73Molar
Refractivity
250.40