Terminology Service for NFDI4Health
choloyl-CoA
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http://purl.obolibrary.org/obo/CHEBI_15519
A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cholic acid.
Term info
Label
choloyl-CoA
Synonyms
- 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
- Choloyl-CoA
Subsets
3_STAR
IUPAC NAME
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
[
IUPAC
]
charge
0
formula
C45H74N7O20P3S
has alternative id
CHEBI:37644, CHEBI:13988, CHEBI:3671
has obo namespace
chebi_ontology
has related synonym
3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl-CoA, 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanoyl-CoA, S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)-CoA, cholyl-CoA, 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-one-CoA, choloyl-coenzyme A, cholyl-coenzyme A, 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl-coenzyme A
id
CHEBI:15519
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)/t23-,24+,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1
inchikey
ZKWNOTQHFKYUNU-JGCIYWTLSA-N
mass
1158.09152
monoisotopicmass
1157.39222
smiles
[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C
Term relations
Subclass of:
Related from: