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CHEBI:71456 - 3-hydroxydocosanoyl-CoA(4−)

ChEBI IDCHEBI:71456
ChEBI Name3-hydroxydocosanoyl-CoA(4−)
Stars
ASCII Name3-hydroxydocosanoyl-CoA(4-)
DefinitionA 3-hydroxy fatty acyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate functions of 3-hydroxydocosanoyl-CoA.
Last Modified6 March 2017
SubmitterAnneNiknejad
DownloadsMolfile
FormulaC43H74N7O18P3S
Net Charge-4
Average Mass1102.085
Monoisotopic Mass1101.40458
SMILESCCCCCCCCCCCCCCCCCCCC(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-/m1/s1
InChIKeyVNJQSRVXTRJVAZ-NGZXMKLGSA-J
ChEBI Ontology
Outgoing Relation(s)
3-hydroxydocosanoyl-CoA(4−) (CHEBI:71456) is a 11,12-saturated fatty acyl-CoA(4−) (CHEBI:84948)
3-hydroxydocosanoyl-CoA(4−) (CHEBI:71456) is a 3-hydroxy fatty acyl-CoA(4−) (CHEBI:65102)
3-hydroxydocosanoyl-CoA(4−) (CHEBI:71456) is conjugate base of 3-hydroxydocosanoyl-CoA (CHEBI:52325)
Incoming Relation(s)
(R)-3-hydroxydocosanoyl-CoA(4−) (CHEBI:76375) is a 3-hydroxydocosanoyl-CoA(4−) (CHEBI:71456)
(3S)-3-hydroxydocosanoyl-CoA(4−) (CHEBI:87564) is a 3-hydroxydocosanoyl-CoA(4−) (CHEBI:71456)
3-hydroxydocosanoyl-CoA (CHEBI:52325) is conjugate acid of 3-hydroxydocosanoyl-CoA(4−) (CHEBI:71456)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxydocosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonym  Source
3-hydroxydocosanoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
3-hydroxydocosanoyl-CoAUniProt