EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:87562 - (3S)-3-hydroxyicosanoyl-CoA(4−)

ChEBI IDCHEBI:87562
ChEBI Name(3S)-3-hydroxyicosanoyl-CoA(4−)
Stars
ASCII Name(3S)-3-hydroxyicosanoyl-CoA(4-)
DefinitionA 3-hydroxyicosanoyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxyicoscanoyl-CoA; major species at pH 7.3.
Last Modified3 September 2015
Submitterlaimo
DownloadsMolfile
FormulaC41H70N7O18P3S
Net Charge-4
Average Mass1074.031
Monoisotopic Mass1073.37328
SMILESCCCCCCCCCCCCCCCCC[C@H](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/C41H74N7O18P3S/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/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/t29-,30+,34+,35+,36-,40+/m0/s1
InChIKeyKNSVYMFEJLUJST-JKRKJKJSSA-J
ChEBI Ontology
Outgoing Relation(s)
(3S)-3-hydroxyicosanoyl-CoA(4−) (CHEBI:87562) is a 3-hydroxyicosanoyl-CoA(4−) (CHEBI:71455)
(3S)-3-hydroxyicosanoyl-CoA(4−) (CHEBI:87562) is a long-chain (3S)-hydroxy fatty acyl-CoA(4−) (CHEBI:136757)
(3S)-3-hydroxyicosanoyl-CoA(4−) (CHEBI:87562) is conjugate base of (3S)-3-hydroxyicosanoyl-CoA (CHEBI:87775)
Incoming Relation(s)
(3S)-3-hydroxyicosanoyl-CoA (CHEBI:87775) is conjugate acid of (3S)-3-hydroxyicosanoyl-CoA(4−) (CHEBI:87562)
Synonyms  Source
(3S)-3-hydroxyeicosanoyl-CoA(4−)SUBMITTER
(3S)-3-hydroxyicosanoyl-coenzyme A(4−)ChEBI
(3S)-3-hydroxyeicosanoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
(3S)-hydroxyeicosanoyl-CoAUniProt