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CHEBI:87564 - (3S)-3-hydroxydocosanoyl-CoA(4−)

ChEBI IDCHEBI:87564
ChEBI Name(3S)-3-hydroxydocosanoyl-CoA(4−)
Stars
ASCII Name(3S)-3-hydroxydocosanoyl-CoA(4-)
DefinitionA 3-hydroxydocosanoyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxydocoscanoyl-CoA; major species at pH 7.3.
Last Modified3 September 2015
Submitterlaimo
DownloadsMolfile
FormulaC43H74N7O18P3S
Net Charge-4
Average Mass1102.085
Monoisotopic Mass1101.40458
SMILESCCCCCCCCCCCCCCCCCCC[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/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t31-,32+,36+,37+,38-,42+/m0/s1
InChIKeyVNJQSRVXTRJVAZ-HXFYSNAESA-J
ChEBI Ontology
Outgoing Relation(s)
(3S)-3-hydroxydocosanoyl-CoA(4−) (CHEBI:87564) is a 3-hydroxydocosanoyl-CoA(4−) (CHEBI:71456)
(3S)-3-hydroxydocosanoyl-CoA(4−) (CHEBI:87564) is a long-chain (3S)-hydroxy fatty acyl-CoA(4−) (CHEBI:136757)
(3S)-3-hydroxydocosanoyl-CoA(4−) (CHEBI:87564) is conjugate base of (3S)-3-hydroxydocosanoyl-CoA (CHEBI:87780)
Incoming Relation(s)
(3S)-3-hydroxydocosanoyl-CoA (CHEBI:87780) is conjugate acid of (3S)-3-hydroxydocosanoyl-CoA(4−) (CHEBI:87564)
Synonyms  Source
(3S)-3-hydroxybehenoyl-CoA(4−)SUBMITTER
(3S)-3-hydroxydocosanoyl-coenzyme A(4−)ChEBI
(3S)-3-hydroxybehenoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
(3S)-hydroxydocosanoyl-CoAUniProt