CHEBI:58004 - 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA(4−)

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ChEBI Name 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA(4−)
ChEBI ID CHEBI:58004
ChEBI ASCII Name 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA(4-)
Definition Tetraanion of 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C31H42N7O20P3S
Net Charge -4
Average Mass 957.68600
Monoisotopic Mass 957.14401
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)/p-4/t18?,20-,24-,25-,26+,30-/m1/s1
InChIKey SDNPOBCYTJKZSD-XWQDBIPASA-J
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
ChEBI Ontology
Outgoing 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA(4−) (CHEBI:58004) is a acyl-CoA(4−) (CHEBI:58342)
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)
Incoming 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)
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] diphosphate}
Synonyms Sources
3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA UniProt
3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA tetraanion ChEBI
Last Modified
13 August 2015