CHEBI:58752 - (25R)-3α,7α-dihydroxy-5β-cholestan-26-oyl-CoA(4−)

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ChEBI Name (25R)-3α,7α-dihydroxy-5β-cholestan-26-oyl-CoA(4−)
ChEBI ID CHEBI:58752
ChEBI ASCII Name (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA(4-)
Definition Tetraanion of (25R)-3α,7α-dihydroxy-5β-cholestan-26-oyl-CoA arising from deprotonation of phosphate and diphosphate functions.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C48H76N7O19P3S
Net Charge -4
Average Mass 1180.13900
Monoisotopic Mass 1179.41515
InChI InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/t26-,27-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1
InChIKey SBYLHTNKEWSLBA-NOMRFMDASA-J
SMILES [H][C@@](C)(CCC[C@@H](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])CC[C@]12C
ChEBI Ontology
Outgoing (25R)-3α,7α-dihydroxy-5β-cholestan-26-oyl-CoA(4−) (CHEBI:58752) is a steroidal acyl-CoA(4−) (CHEBI:131622)
(25R)-3α,7α-dihydroxy-5β-cholestan-26-oyl-CoA(4−) (CHEBI:58752) is conjugate base of (25R)-3α,7α-dihydroxy-5β-cholestan-26-oyl-CoA (CHEBI:48474)
Incoming (25R)-3α,7α-dihydroxy-5β-cholestan-26-oyl-CoA (CHEBI:48474) is conjugate acid of (25R)-3α,7α-dihydroxy-5β-cholestan-26-oyl-CoA(4−) (CHEBI:58752)
IUPAC Name
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(25R)-3α,7α-dihydroxy-5β-cholestan-26-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonym Source
(25R)-3α,7α-dihydroxy-5β-cholestan-26-oyl-CoA UniProt
Last Modified
13 November 2017