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CHEBI:77712 - xanthoaphin(1−)

ChEBI IDCHEBI:77712
ChEBI Namexanthoaphin(1−)
Stars
ASCII Namexanthoaphin(1-)
DefinitionA phenolate anion obtained by deprotonation of one of the two phenolic hydroxy groups of xanthoaphin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Last Modified19 June 2014
SubmitterAnne Morgat
DownloadsMolfile
FormulaC30H25O10
Net Charge-1
Average Mass545.520
Monoisotopic Mass545.14532
SMILES[H][C@]12O[C@@]3(O)CC(=O)c4c(O)c5c6c7c8c9c(c([O-])c(c1c9c3c47)[C@@H](C)O[C@@H]2C)C(=O)C[C@]8(O)O[C@]6([H])[C@@H](C)O[C@@H]5C
InChIInChI=1S/C30H26O10/c1-7-13-21-19-17-15(25(13)33)11(31)5-30(36)24(17)20-18-16(26(34)14-8(2)38-10(4)28(40-30)22(14)20)12(32)6-29(35,23(18)19)39-27(21)9(3)37-7/h7-10,27-28,33-36H,5-6H2,1-4H3/p-1/t7-,8-,9-,10-,27-,28-,29+,30+/m1/s1
InChIKeyHNUPXDLGAHSVEQ-YSPTYUJLSA-M
ChEBI Ontology
Outgoing Relation(s)
xanthoaphin(1−) (CHEBI:77712) is a phenolate anion (CHEBI:50525)
xanthoaphin(1−) (CHEBI:77712) is conjugate base of xanthoaphin (CHEBI:18073)
Incoming Relation(s)
xanthoaphin (CHEBI:18073) is conjugate acid of xanthoaphin(1−) (CHEBI:77712)
IUPAC Name 
(1R,3R,3aS,4aS,8R,10R,10aS,11aS)-4a,11a,14-trihydroxy-1,3,8,10-tetramethyl-6,13-dioxo-3,3a,5,6,8,10,10a,11a,12,13-decahydro-1H,4aH-2,4,9,11-tetraoxadibenzo[bc,kl]coronen-7-olate
UniProt Name  Source
xanthoaphinUniProt