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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (2S,3S)-versiconal hemiacetal acetate(1−)
ChEBI ID CHEBI:77975
ChEBI ASCII Name (2S,3S)-versiconal hemiacetal acetate(1-)
Definition A 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.).
Stars This entity has been manually annotated by the ChEBI Team.
Submitter KAX
Supplier Information
Download Molfile XML SDF
Formula C20H15O9
Net Charge -1
Average Mass 399.32820
Monoisotopic Mass 399.07216
InChI InChI=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
InChIKey DYJNRRXQVSJBAA-LXGOIASLSA-M
SMILES CC(=O)OCC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc([O-])cc(O)c4C(=O)c3c(O)c12
ChEBI Ontology
Outgoing (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 (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
Synonym Source
(2S,3S)-versiconal hemiacetal acetate UniProt
Last Modified
20 June 2014