Structure database (LMSD)

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LM IDLMFA07050248
Common Name3-oxooctadecanoyl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-
[(3-oxooctadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen
diphosphate}
Synonyms3-Ketostearoyl-CoA;3-oxooctadecanoyl-coenzyme A;3-oxostearoyl-CoA;3-
oxostearoyl-coenzyme A;β-Ketostearoyl-CoA;β-ketostearoyl-coenzyme A
Exact Mass
1047.3554 (neutral)    Calculate m/z:
FormulaC39H68N7O18P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem CID22833664
KEGG IDC16216
HMDB IDHMDB06498
CHEBI ID50571
SWISSLIPIDS IDSLM:000000487
InChIKeyLGOGWHDPDVAUNY-LFZQUHGESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C39H68N7O18P3S/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/h25-26,28,3
2-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2
,53,54,55)/t28-,32-,33-,34+,38-/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(=O)CCCCCCCCCCCCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms68Rings3Aromatic Rings2Rotatable Bonds36
 van der Waals
Molecular Volume
916.48Topological Polar
Surface Area
382.77Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
22
 logP7.36Molar
Refractivity
250.98