EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:79273 - Δ4-dafachronoyl-CoA

ChEBI IDCHEBI:79273
ChEBI NameΔ4-dafachronoyl-CoA
Stars
ASCII NameDelta(4)-dafachronoyl-CoA
DefinitionA cholestenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of Δ4-dafachronic acid.
Last Modified2 July 2015
SubmitterSteve
DownloadsMolfile
FormulaC48H76N7O18P3S
Net Charge0
Average Mass1164.156
Monoisotopic Mass1163.41804
SMILES[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@]([H])(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
InChIInChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/t27-,28?,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1
InChIKeyQHTNQHCVKNUPEI-OTVFJGRSSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
Δ4-dafachronoyl-CoA (CHEBI:79273) has functional parent Δ4-dafachronic acid (CHEBI:78686)
Δ4-dafachronoyl-CoA (CHEBI:79273) is a steroidal acyl-CoA (CHEBI:52135)
Δ4-dafachronoyl-CoA (CHEBI:79273) is conjugate acid of Δ4-dafachronoyl-CoA(4−) (CHEBI:78359)
Incoming Relation(s)
Δ4-dafachronoyl-CoA(4−) (CHEBI:78359) is conjugate base of Δ4-dafachronoyl-CoA (CHEBI:79273)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxocholest-4-en-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
Synonyms  Source
Δ4-dafachronoyl-coenzyme AChEBI
3-oxocholest-4-en-26-oyl-CoAChEBI
3-oxocholest-4-en-26-oyl-coenzyme AChEBI