CHEBI:145752 - 3-hydroxy-3-(3,4-dihydroxyphenyl)propanoyl-CoA(4−)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 3-hydroxy-3-(3,4-dihydroxyphenyl)propanoyl-CoA(4−)
ChEBI ID CHEBI:145752
ChEBI ASCII Name 3-hydroxy-3-(3,4-dihydroxyphenyl)propanoyl-CoA(4-)
Stars This entity has been manually annotated by a third party.
Submitter Kristian Axelsen
Supplier Information
Download Molfile XML SDF
Formula C30H40N7O20P3S
Net Charge -4
Average Mass 943.660
Monoisotopic Mass 943.12836
InChI InChI=1S/C30H44N7O20P3S/c1-30(2,25(44)28(45)33-6-5-20(41)32-7-8-61-21(42)10-17(39)15-3-4-16(38)18(40)9-15)12-54-60(51,52)57-59(49,50)53-11-19-24(56-58(46,47)48)23(43)29(55-19)37-14-36-22-26(31)34-13-35-27(22)37/h3-4,9,13-14,17,19,23-25,29,38-40,43-44H,5-8,10-12H2,1-2H3,(H,32,41)(H,33,45)(H,49,50)(H,51,52)(H2,31,34,35)(H2,46,47,48)/p-4/t17?,19-,23-,24-,25+,29-/m1/s1
InChIKey PIDCKTUHAFJESG-YBHYYHSUSA-J
SMILES [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC(C=4C=CC(=C(C4)O)O)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
ChEBI Ontology
Outgoing 3-hydroxy-3-(3,4-dihydroxyphenyl)propanoyl-CoA(4−) (CHEBI:145752) is a acyl-CoA(4−) (CHEBI:58342)
Synonym Source
3-hydroxy-3-(3,4-dihydroxyphenyl)propanoyl-CoA UniProt
Manual Xref Database
CPD-21376 MetaCyc accession
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