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

ChEBI IDCHEBI:58752
ChEBI Name(25R)-3α,7α-dihydroxy-5β-cholestan-26-oyl-CoA(4−)
Stars
ASCII Name(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA(4-)
DefinitionTetraanion of (25R)-3α,7α-dihydroxy-5β-cholestan-26-oyl-CoA arising from deprotonation of phosphate and diphosphate functions.
Last Modified13 November 2017
DownloadsMolfile
FormulaC48H76N7O19P3S
Net Charge-4
Average Mass1180.155
Monoisotopic Mass1179.41515
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@@]([H])([C@]([H])(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]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4OP(=O)([O-])[O-])CC[C@@]3([H])[C@]1([H])[C@H](O)C2
InChIInChI=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
InChIKeySBYLHTNKEWSLBA-NOMRFMDASA-J
ChEBI Ontology
Outgoing Relation(s)
(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 Relation(s)
(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}
UniProt Name  Source
(25R)-3α,7α-dihydroxy-5β-cholestan-26-oyl-CoAUniProt