CHEBI:74116 - 2-hydroxystearoyl-CoA(4−)

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ChEBI Name 2-hydroxystearoyl-CoA(4−)
ChEBI ID CHEBI:74116
ChEBI ASCII Name 2-hydroxystearoyl-CoA(4-)
Definition An acyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxystearoyl-CoA.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Lucila Aimo
Supplier Information
Download Molfile XML SDF
Formula C39H66N7O18P3S
Net Charge -4
Average Mass 1045.96400
Monoisotopic Mass 1045.34198
InChI InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(47)38(52)68-22-21-41-29(48)19-20-42-36(51)33(50)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-32(63-65(53,54)55)31(49)37(62-28)46-26-45-30-34(40)43-25-44-35(30)46/h25-28,31-33,37,47,49-50H,4-24H2,1-3H3,(H,41,48)(H,42,51)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/t27?,28-,31-,32-,33+,37-/m1/s1
InChIKey OJQMIXCIJFLULT-WRPLWBMRSA-J
SMILES CCCCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
ChEBI Ontology
Outgoing 2-hydroxystearoyl-CoA(4−) (CHEBI:74116) is a long-chain fatty acyl-CoA(4−) (CHEBI:83139)
2-hydroxystearoyl-CoA(4−) (CHEBI:74116) is conjugate base of 2-hydroxystearoyl-CoA (CHEBI:74138)
Incoming 2-hydroxystearoyl-CoA (CHEBI:74138) is conjugate acid of 2-hydroxystearoyl-CoA(4−) (CHEBI:74116)
IUPAC Name
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxyoctadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms Sources
2-hydroxy-C18:0-CoA(4−) SUBMITTER
2-hydroxyoctadecanoyl-CoA UniProt
2-hydroxyoctadecanoyl-CoA(4−) SUBMITTER
2-hydroxyoctadecanoyl-coenzyme A(4−) ChEBI
2-hydroxystearoyl-coenzyme A(4−) SUBMITTER
2-OH-C18:0-CoA(4−) SUBMITTER
2-OH-stearoyl-CoA(4−) SUBMITTER
Last Modified
28 October 2014