LIPID MAPS

Structure Database (LMSD)

Common Name

3-oxooctadecanoyl-CoA

Systematic Name

3'-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}

Synonyms

3-Ketostearoyl-CoA
3-oxooctadecanoyl-coenzyme A
3-oxostearoyl-CoA
3-oxostearoyl-coenzyme A
beta-Ketostearoyl-CoA
beta-ketostearoyl-coenzyme A

LM ID

LMFA07050248

Status

Active

Exact Mass

Calculate m/z

1047.355449

Formula

C₃₉H₆₈N₇O₁₈P₃S

Abbrev

CoA 18:1;O

Show lipids differing only in stereochemistry/bond geometry

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MDLMOL SDF CSV TSV

MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)

LGOGWHDPDVAUNY-LFZQUHGESA-N

InChi (Click to copy)

InChI=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/h25-26,28,32-34,38,50-51H,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 (Click to copy)

[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