CHEBI:17068 - 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA
ChEBI ID CHEBI:17068
Definition A 3-hydroxypropionyl-CoA having a 4-hydroxy-3-methoxyphenyl group at the 3-position.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:20381, CHEBI:1844, CHEBI:11996
Supplier Information
Download Molfile XML SDF
Formula C31H46N7O20P3S
Net Charge 0
Average Mass 961.71940
Monoisotopic Mass 961.17312
InChI InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-18(40)16-4-5-17(39)19(10-16)53-3)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,18,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18?,20-,24-,25-,26+,30-/m1/s1
InChIKey SDNPOBCYTJKZSD-XWQDBIPASA-N
SMILES COc1cc(ccc1O)C(O)CC(=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
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-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA (CHEBI:17068) has functional parent propionyl-CoA (CHEBI:15539)
3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA (CHEBI:17068) is a 3-hydroxypropionyl-CoA (CHEBI:20081)
3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA (CHEBI:17068) is conjugate acid of 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA(4−) (CHEBI:58004)
Incoming 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA(4−) (CHEBI:58004) is conjugate base of 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA (CHEBI:17068)
IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms Sources
3-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)propionyl-CoA KEGG COMPOUND
4-Hydroxy-3-methoxyphenyl-beta-hydroxypropionyl-CoA KEGG COMPOUND
Manual Xref Database
C07303 KEGG COMPOUND
View more database links
Last Modified
04 August 2014