CHEBI:59879 - (24E)-3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA(4−)

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ChEBI Name (24E)-3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA(4−)
ChEBI ID CHEBI:59879
ChEBI ASCII Name (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA(4-)
Definition Tetraanion of (24E)-3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Anne Morgat
Supplier Information
Download Molfile XML SDF
Formula C48H74N7O20P3S
Net Charge -4
Average Mass 1194.12200
Monoisotopic Mass 1193.39441
InChI InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1
InChIKey QVDPWQVOSKJUES-JMOYVIBVSA-J
SMILES [H][C@@](C)(CC\C=C(/C)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)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C
ChEBI Ontology
Outgoing (24E)-3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA(4−) (CHEBI:59879) is a steroidal acyl-CoA(4−) (CHEBI:131622)
(24E)-3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA(4−) (CHEBI:59879) is conjugate base of (24E)-3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA (CHEBI:52432)
Incoming (24E)-3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA (CHEBI:52432) is conjugate acid of (24E)-3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA(4−) (CHEBI:59879)
IUPAC Name
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(24E)-3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}
Synonyms Sources
(24E)-3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA UniProt
(24E)-3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA tetraanion ChEBI
Last Modified
19 May 2016