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CHEBI:142060 - equisetin(1−)

ChEBI IDCHEBI:142060
ChEBI Nameequisetin(1−)
Stars
ASCII Nameequisetin(1-)
DefinitionAn organic anion resulting from the deprotonation of the enol moiety of equisetin. Major species at pH 7.3.
Last Modified7 September 2018
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC22H30NO4
Net Charge-1
Average Mass372.485
Monoisotopic Mass372.21803
SMILES[H][C@@]12CC[C@@H](C)C[C@@]1([H])C=C[C@@]([H])(/C=C/C)[C@@]2(C)/C([O-])=C1\C(=O)[C@H](CO)N(C)C1=O
InChIInChI=1S/C22H31NO4/c1-5-6-15-9-8-14-11-13(2)7-10-16(14)22(15,3)20(26)18-19(25)17(12-24)23(4)21(18)27/h5-6,8-9,13-17,24,26H,7,10-12H2,1-4H3/p-1/b6-5+,20-18-/t13-,14-,15-,16-,17+,22-/m1/s1
InChIKeyQNQBPPQLRODXET-HMHJLHGTSA-M
Roles Classification
Biological Role:
quorum sensing inhibitor  Any compound that interferes with bacterial communication (quorum sensing, QS).
ChEBI Ontology
Outgoing Relation(s)
equisetin(1−) (CHEBI:142060) has role quorum sensing inhibitor (CHEBI:138977)
equisetin(1−) (CHEBI:142060) is a organic anion (CHEBI:25696)
equisetin(1−) (CHEBI:142060) is conjugate base of equisetin (CHEBI:142135)
Incoming Relation(s)
equisetin (CHEBI:142135) is conjugate acid of equisetin(1−) (CHEBI:142060)
IUPAC Name 
(Z)-{(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(1E)-prop-1-en-1-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl}[(5S)-5-(hydroxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]methanolate
UniProt Name  Source
equisetinUniProt
Manual XrefsDatabases
CPD-17992MetaCyc
Citations