CHEBI:87996 - 3-(m-hydroxyphenyl)propanoyl-CoA

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-(m-hydroxyphenyl)propanoyl-CoA
ChEBI ID CHEBI:87996
ChEBI ASCII Name 3-(m-hydroxyphenyl)propanoyl-CoA
Definition An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-(3-hydroxyphenyl)propanoic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C30H44N7O18P3S
Net Charge 0
Average Mass 915.695
Monoisotopic Mass 915.16764
InChI InChI=1S/C30H44N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)7-6-17-4-3-5-18(38)12-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-5,12,15-16,19,23-25,29,38,41-42H,6-11,13-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1
InChIKey CSPSLSQSVDSPEN-FUEUKBNZSA-N
SMILES [C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCC4=CC(=CC=C4)O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 3-(m-hydroxyphenyl)propanoyl-CoA (CHEBI:87996) has functional parent 3-(3-hydroxyphenyl)propanoic acid (CHEBI:1427)
3-(m-hydroxyphenyl)propanoyl-CoA (CHEBI:87996) is a acyl-CoA (CHEBI:17984)
3-(m-hydroxyphenyl)propanoyl-CoA (CHEBI:87996) is conjugate acid of 3-(m-hydroxyphenyl)propanoyl-CoA(4−) (CHEBI:87803)
Incoming 3-(m-hydroxyphenyl)propanoyl-CoA(4−) (CHEBI:87803) is conjugate base of 3-(m-hydroxyphenyl)propanoyl-CoA (CHEBI:87996)
IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(3-hydroxyphenyl)propanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms Sources
3-(3-hydroxyphenyl)propanoyl-coenzyme A ChEBI
3-(3-hydroxyphenyl)propionyl-CoA ChEBI
3-(3-hydroxyphenyl)propionyl-coenzyme A ChEBI
3-(m-hydroxyphenyl)propanoyl-coenzyme A ChEBI
3-(m-hydroxyphenyl)propionyl-CoA ChEBI
3-(m-hydroxyphenyl)propionyl-coenzyme A ChEBI
Last Modified
23 September 2015