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

ChEBI IDCHEBI:58004
ChEBI Name3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA(4−)
Stars
ASCII Name3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA(4-)
DefinitionTetraanion 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.
Last Modified13 August 2015
DownloadsMolfile
FormulaC31H42N7O20P3S
Net Charge-4
Average Mass957.695
Monoisotopic Mass957.14401
SMILESCOc1cc(C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])ccc1O
InChIInChI=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
InChIKeySDNPOBCYTJKZSD-XWQDBIPASA-J
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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}
Synonym  Source
3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA tetraanionChEBI
UniProt Name  Source
3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoAUniProt