Terminology Service for NFDI4Health
JSON

4'-O-demethylsordarin(1-)

Go to external page http://purl.obolibrary.org/obo/CHEBI_140233

A 3-oxo monocarboxylic acid anion that is the conjugate base of 4'-O-demethylsordarin, arising from deprotonation of the carboxy group; major species at pH 7.3.

Term info

Label

4'-O-demethylsordarin(1-)

Synonyms
  • (1R,3aR,4S,4aR,7R,7aR,8aS)-8a-{[(6-deoxy-beta-D-altropyranosyl)oxy]methyl}-4-formyl-7-methyl-3-(propan-2-yl)-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-s-indacene-3a(1H)-carboxylate
database cross reference
Subsets

3_STAR

IUPAC NAME
(1R,3aR,4S,4aR,7R,7aR,8aS)-8a-{[(6-deoxy-beta-D-altropyranosyl)oxy]methyl}-4-formyl-7-methyl-3-(propan-2-yl)-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-s-indacene-3a(1H)-carboxylate [ IUPAC ]

charge

-1

formula

C26H37O8

has obo namespace

chebi_ontology

has related synonym

4'-O-demethylsordarin

id

CHEBI:140233

inchi

InChI=1S/C26H38O8/c1-12(2)18-7-15-8-24(10-27)17-6-5-13(3)16(17)9-25(15,26(18,24)23(31)32)11-33-22-21(30)20(29)19(28)14(4)34-22/h7,10,12-17,19-22,28-30H,5-6,8-9,11H2,1-4H3,(H,31,32)/p-1/t13-,14-,15+,16-,17-,19-,20-,21+,22-,24+,25+,26+/m1/s1

inchikey

YTWDSZAPPKUSFS-OIAXQXJYSA-M

mass

477.568

monoisotopicmass

477.24939

smiles

[C@@]12([C@]3([C@](C[C@@]1([C@]4([H])CC[C@H]([C@]4(C3)[H])C)C=O)(C=C2C(C)C)[H])CO[C@]5([C@H]([C@@H]([C@@H]([C@H](O5)C)O)O)O)[H])C([O-])=O