Structure database (LMSD)

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LM IDLMFA07050426
Common Name3-oxo-9Z,12Z,15Z-octadecatrienoyl-CoA
Systematic Name3-oxo-9Z,12Z,15Z-octadecatrienoyl-CoA
Synonyms-
Exact Mass
1041.3085 (neutral)    Calculate m/z:
FormulaC39H62N7O18P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
AbbrevCoA 18:4;O
PubChem CID-
InChIKeyAWBOYVXWDARCCP-PQBHNYBOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C39H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h5-6,8-9,11-12,25-26,28,32-34,38,50-51H,4,7,10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b6-5-,9-8-,12-11-/t28-,32-,33-,34+,38-/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(=O)CC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)C)O1)N1C=NC2C(N)=NC=NC1=2
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms68Rings3Aromatic Rings2Rotatable Bonds33
 van der Waals
Molecular Volume
908.56Topological Polar
Surface Area
382.77Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
25
 logP6.68Molar
Refractivity
250.70