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deoxylimonoate

Go to external page http://purl.obolibrary.org/obo/CHEBI_58024

The conjugate base of deoxylimonoic acid; major species at pH 7.3.

Term info

Label

deoxylimonoate

Synonyms
  • deoxylimonoate
  • {(3R,3aR,7aS)-3a-[(1R,6S,8aR)-1-furan-3-yl-5,8a-dimethyl-3-oxo-3,4,6,7,8,8a-hexahydro-1H-isochromen-6-yl]-2,2-dimethyl-6-oxohexahydro-4H-furo[3,2-c]pyran-3-yl}acetate
Subsets

3_STAR

IUPAC NAME
{(3R,3aR,7aS)-3a-[(1R,6S,8aR)-1-furan-3-yl-5,8a-dimethyl-3-oxo-3,4,6,7,8,8a-hexahydro-1H-isochromen-6-yl]-2,2-dimethyl-6-oxohexahydro-4H-furo[3,2-c]pyran-3-yl}acetate [ IUPAC ]

charge

-1

formula

C26H31O8

has obo namespace

chebi_ontology

has related synonym

deoxylimonoate anion, deoxylimonoate(1-)

id

CHEBI:58024

inchi

InChI=1S/C26H32O8/c1-14-16(5-7-25(4)17(14)9-22(30)33-23(25)15-6-8-31-12-15)26-13-32-21(29)11-19(26)34-24(2,3)18(26)10-20(27)28/h6,8,12,16,18-19,23H,5,7,9-11,13H2,1-4H3,(H,27,28)/p-1/t16-,18-,19-,23-,25+,26+/m0/s1

inchikey

NLNLACOJSWLNHE-DYNITIQCSA-M

mass

471.51950

monoisotopicmass

471.20244

smiles

[H][C@]12CC(=O)OC[C@@]1([C@@]1([H])CC[C@]3(C)C(CC(=O)O[C@@]3([H])c3ccoc3)=C1C)[C@@]([H])(CC([O-])=O)C(C)(C)O2