EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:138377 - allodeoxycholoyl-CoA

ChEBI IDCHEBI:138377
ChEBI Nameallodeoxycholoyl-CoA
Stars
DefinitionA steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of allodeoxycholic acid.
Last Modified4 September 2017
SubmitterSteve
DownloadsMolfile
FormulaC45H74N7O19P3S
Net Charge0
Average Mass1142.106
Monoisotopic Mass1141.39730
SMILES[H][C@@]12CC[C@]3([H])[C@]([H])(C[C@H](O)[C@@]4(C)[C@@]3([H])CC[C@]4([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(C)CC[C@@H](O)C2
InChIInChI=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)/t24-,25+,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1
InChIKeyYTGXPYMXYISPEB-OYTCJBBASA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
allodeoxycholoyl-CoA (CHEBI:138377) has functional parent allodeoxycholic acid (CHEBI:81276)
allodeoxycholoyl-CoA (CHEBI:138377) is a steroidal acyl-CoA (CHEBI:52135)
allodeoxycholoyl-CoA (CHEBI:138377) is conjugate acid of allodeoxycholoyl-CoA(4−) (CHEBI:137664)
Incoming Relation(s)
allodeoxycholoyl-CoA(4−) (CHEBI:137664) is conjugate base of allodeoxycholoyl-CoA (CHEBI:138377)
IUPAC Name 
3'-phosphoadenosine 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] dihydrogen diphosphate}
Synonym  Source
allodeoxycholoyl-coenzyme AChEBI
Citations