Structure database (LMSD)

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LM IDLMFA07050095
Common Name(11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA
Systematic Name3-oxo-11Z,14Z,17Z-eicosatrienoyl-CoA
Synonyms(11Z,14Z,17Z)-3-ketoeicosatrienoyl-CoA;(11Z,14Z,17Z)-3-ketoeicosatrienoyl-
coenzyme A;(11Z,14Z,17Z)-3-ketoicosatrienoyl-CoA;(11Z,14Z,17Z)-3-
ketoicosatrienoyl-coenzyme A;(11Z,14Z,17Z)-3-oxoeicosatrienoyl-CoA;(11Z,14Z,
17Z)-3-oxoeicosatrienoyl-coenzyme A;(11Z,14Z,17Z)-3-oxoicosatrienoyl-coenzyme A
Exact Mass
1069.3398 (neutral)    Calculate m/z:
FormulaC41H66N7O18P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Oxo fatty acids[FA0106], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110], Carbocyclic fatty acids[FA0114]
PubChem CID71581038
CHEBI ID74114
SWISSLIPIDS IDSLM:000000738
InChIKeyDFYFQQXXTCLFNG-UBQHHBPXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32
(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-
25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,
8-9,11-12,27-28,30,34-36,40,52-53H,4,7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,
59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/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(CC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms70Rings3Aromatic Rings2Rotatable Bonds35
 van der Waals
Molecular Volume
943.16Topological Polar
Surface Area
382.77Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
22
 logP7.46Molar
Refractivity
259.93