EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:62615 - 3-oxolauroyl-CoA(4−)

ChEBI IDCHEBI:62615
ChEBI Name3-oxolauroyl-CoA(4−)
Stars
ASCII Name3-oxolauroyl-CoA(4-)
DefinitionAn acyl-CoA(4−) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxolauroyl-CoA; major species at pH 7.3.
Last Modified31 March 2015
SubmitterEugeni Belda
DownloadsMolfile
FormulaC33H52N7O18P3S
Net Charge-4
Average Mass959.799
Monoisotopic Mass959.23243
SMILESCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
InChIInChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/t22-,26-,27-,28+,32-/m1/s1
InChIKeyHQANBZHVWIDNQZ-GMHMEAMDSA-J
ChEBI Ontology
Outgoing Relation(s)
3-oxolauroyl-CoA(4−) (CHEBI:62615) is a 11,12-saturated fatty acyl-CoA(4−) (CHEBI:84948)
3-oxolauroyl-CoA(4−) (CHEBI:62615) is a 3-oxo-fatty acyl-CoA(4−) (CHEBI:57347)
3-oxolauroyl-CoA(4−) (CHEBI:62615) is conjugate base of 3-oxolauroyl-CoA (CHEBI:27868)
Incoming Relation(s)
3-oxolauroyl-CoA (CHEBI:27868) is conjugate acid of 3-oxolauroyl-CoA(4−) (CHEBI:62615)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxododecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}
Synonym  Source
3-oxododecanoyl-CoA(4−)SUBMITTER
UniProt Name  Source
3-oxododecanoyl-CoAUniProt
Manual XrefsDatabases
CPD0-2105MetaCyc