CHEBI:137664 - allodeoxycholoyl-CoA(4−)

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ChEBI Name allodeoxycholoyl-CoA(4−)
ChEBI ID CHEBI:137664
ChEBI ASCII Name allodeoxycholoyl-CoA(4-)
Definition A steroidal acyl-CoA(4−) obtained by deprotonation of phosphate and diphosphate functions of allodeoxycholoyl-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
Formula C45H70N7O19P3S
Net Charge -4
Average Mass 1138.062
Monoisotopic Mass 1137.36820
InChI InChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,25+,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1
InChIKey YTGXPYMXYISPEB-OYTCJBBASA-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(CC[C@@]56[H])[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 allodeoxycholoyl-CoA(4−) (CHEBI:137664) is a steroidal acyl-CoA(4−) (CHEBI:131622)
allodeoxycholoyl-CoA(4−) (CHEBI:137664) is conjugate base of allodeoxycholoyl-CoA (CHEBI:138377)
Incoming allodeoxycholoyl-CoA (CHEBI:138377) is conjugate acid of allodeoxycholoyl-CoA(4−) (CHEBI:137664)
IUPAC Name
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3α,12α-dihydroxy-5α-cholan-24-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms Sources
allodeoxycholoyl-CoA UniProt
allodeoxycholoyl-coenzyme A(4−) ChEBI
Citation Waiting for Citations Type Source
22021638 PubMed citation SUBMITTER
Last Modified
04 September 2017