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CHEBI:77950 - (2S-3S)-versiconal hemiacetal(1−)

ChEBI IDCHEBI:77950
ChEBI Name(2S-3S)-versiconal hemiacetal(1−)
Stars
ASCII Name(2S-3S)-versiconal hemiacetal(1-)
DefinitionA phenolate anion obtained by deprotonation of the 8-hydroxy group of (2S-3S)-versiconal hemiacetal. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Last Modified10 June 2014
SubmitterKAX
DownloadsMolfile
FormulaC18H13O8
Net Charge-1
Average Mass357.294
Monoisotopic Mass357.06159
SMILESO=C1c2cc([O-])cc(O)c2C(=O)c2c1cc1c(c2O)[C@H](CCO)[C@@H](O)O1
InChIInChI=1S/C18H14O8/c19-2-1-7-13-11(26-18(7)25)5-9-14(17(13)24)16(23)12-8(15(9)22)3-6(20)4-10(12)21/h3-5,7,18-21,24-25H,1-2H2/p-1/t7-,18-/m0/s1
InChIKeyCMMJVRKBQZHKPV-VIIUKITBSA-M
ChEBI Ontology
Outgoing Relation(s)
(2S-3S)-versiconal hemiacetal(1−) (CHEBI:77950) is a phenolate anion (CHEBI:50525)
(2S-3S)-versiconal hemiacetal(1−) (CHEBI:77950) is conjugate base of (2S-3S)-versiconal hemiacetal (CHEBI:72672)
Incoming Relation(s)
(2S-3S)-versiconal hemiacetal (CHEBI:72672) is conjugate acid of (2S-3S)-versiconal hemiacetal(1−) (CHEBI:77950)
IUPAC Name 
(2S-3S)-2,4,6-trihydroxy-3-(2-hydroxyethyl)-5,10-dioxo-2,3,5,10-tetrahydroanthra[2,3-b]furan-8-olate
UniProt Name  Source
(2S-3S)-versiconal hemiacetalUniProt