EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:76844 - 7-deoxyloganate

ChEBI IDCHEBI:76844
ChEBI Name7-deoxyloganate
Stars
DefinitionA monocarboxylic acid anion that is the conjugate base of 7-deoxyloganic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified17 January 2014
SubmitterKAX
DownloadsMolfile
FormulaC16H23O9
Net Charge-1
Average Mass359.351
Monoisotopic Mass359.13476
SMILES[H][C@]12[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)[O-])[C@@]1([H])CC[C@@H]2C
InChIInChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/p-1/t6-,7+,9+,10+,11+,12-,13+,15-,16-/m0/s1
InChIKeyDSXFHNSGLYXPNG-YDYVGBNJSA-M
ChEBI Ontology
Outgoing Relation(s)
7-deoxyloganate (CHEBI:76844) is a monocarboxylic acid anion (CHEBI:35757)
7-deoxyloganate (CHEBI:76844) is conjugate base of 7-deoxyloganic acid (CHEBI:2260)
Incoming Relation(s)
7-deoxyloganic acid (CHEBI:2260) is conjugate acid of 7-deoxyloganate (CHEBI:76844)
IUPAC Name 
(1S,4aS,7S,7aR)-1-(β-D-glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
UniProt Name  Source
7-deoxyloganateUniProt
Manual XrefsDatabases
CPD-9981MetaCyc
Citations