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

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ChEBI Name (2S-3S)-versiconal hemiacetal(1−)
ChEBI ID CHEBI:77950
ChEBI ASCII Name (2S-3S)-versiconal hemiacetal(1-)
Definition A 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.).
Stars This entity has been manually annotated by the ChEBI Team.
Submitter KAX
Supplier Information
Download Molfile XML SDF
Formula C18H13O8
Net Charge -1
Average Mass 357.29160
Monoisotopic Mass 357.06159
InChI InChI=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
InChIKey CMMJVRKBQZHKPV-VIIUKITBSA-M
SMILES 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(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 (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
Synonym Source
(2S-3S)-versiconal hemiacetal UniProt
Last Modified
10 June 2014