CHEBI:137663 - allocholoyl-CoA(4−)

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ChEBI Name allocholoyl-CoA(4−) ChEBI ID CHEBI:137663 ChEBI ASCII Name allocholoyl-CoA(4-) Definition A steroidal acyl-CoA(4−) obtained by deprotonation of phosphate and diphosphate functions of allocholoyl-CoA; major species at pH 7.3. Stars This entity has been manually annotated by the ChEBI Team. Submitter Nevila Nouspikel Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C45H70N7O20P3S Net Charge -4 Average Mass 1154.061 Monoisotopic Mass 1153.36311 InChI InChI=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 InChIKey ZKWNOTQHFKYUNU-JGGGILNFSA-J SMILES [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CC[C@H](C[C@@]7(C[C@H]([C@@]56[H])O)[H])O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O ChEBI Ontology Outgoing 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 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} Synonym Source allocholoyl-CoA UniProt Citation Type Source 22021638 PubMed citation SUBMITTER Last Modified 04 September 2017