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CHEBI:137663 - allocholoyl-CoA(4−)

ChEBI IDCHEBI:137663
ChEBI Nameallocholoyl-CoA(4−)
Stars
ASCII Nameallocholoyl-CoA(4-)
DefinitionA steroidal acyl-CoA(4−) obtained by deprotonation of phosphate and diphosphate functions of allocholoyl-CoA; major species at pH 7.3.
Last Modified4 September 2017
Submitternhn
DownloadsMolfile
FormulaC45H70N7O20P3S
Net Charge-4
Average Mass1154.073
Monoisotopic Mass1153.36311
SMILES[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@]([H])(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)([O-])[O-])[C@]1([H])[C@H](O)C2
InChIInChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-4/t23-,24-,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1
InChIKeyZKWNOTQHFKYUNU-JGGGILNFSA-J
ChEBI Ontology
Outgoing Relation(s)
allocholoyl-CoA(4−) (CHEBI:137663) is a steroidal acyl-CoA(4−) (CHEBI:131622)
allocholoyl-CoA(4−) (CHEBI:137663) is conjugate base of allocholoyl-CoA (CHEBI:138376)
Incoming Relation(s)
allocholoyl-CoA (CHEBI:138376) is conjugate acid of allocholoyl-CoA(4−) (CHEBI:137663)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3α,7α,12α-trihydroxy-5α-cholan-24-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}
UniProt Name  Source
allocholoyl-CoAUniProt
Citations