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CHEBI:77975 - (2S,3S)-versiconal hemiacetal acetate(1−)

ChEBI IDCHEBI:77975
ChEBI Name(2S,3S)-versiconal hemiacetal acetate(1−)
Stars
ASCII Name(2S,3S)-versiconal hemiacetal acetate(1-)
DefinitionA phenolate anion obtained by deprotonation of the 8-hydroxy group of (2S-3S)-versiconal hemiacetal acetate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Last Modified20 June 2014
SubmitterKAX
DownloadsMolfile
FormulaC20H15O9
Net Charge-1
Average Mass399.331
Monoisotopic Mass399.07216
SMILESCC(=O)OCC[C@H]1c2c(cc3c(c2O)C(=O)c2c(O)cc([O-])cc2C3=O)O[C@@H]1O
InChIInChI=1S/C20H16O9/c1-7(21)28-3-2-9-15-13(29-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3/p-1/t9-,20-/m0/s1
InChIKeyDYJNRRXQVSJBAA-LXGOIASLSA-M
ChEBI Ontology
Outgoing Relation(s)
(2S,3S)-versiconal hemiacetal acetate(1−) (CHEBI:77975) is a phenolate anion (CHEBI:50525)
(2S,3S)-versiconal hemiacetal acetate(1−) (CHEBI:77975) is conjugate base of (2S,3S)-versiconal hemiacetal acetate (CHEBI:72671)
Incoming Relation(s)
(2S,3S)-versiconal hemiacetal acetate (CHEBI:72671) is conjugate acid of (2S,3S)-versiconal hemiacetal acetate(1−) (CHEBI:77975)
IUPAC Name 
(2S-3S)-3-(2-acetoxyethyl)-2,4,6-trihydroxy-5,10-dioxo-2,3,5,10-tetrahydroanthra[2,3-b]furan-8-olate
UniProt Name  Source
(2S,3S)-versiconal hemiacetal acetateUniProt