EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:167726 - Mussaenosidic acid

ChEBI IDCHEBI:167726
ChEBI NameMussaenosidic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H24O10
Net Charge0
Average Mass376.358
Monoisotopic Mass376.13695
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@]2(C)O
InChIInChI=1S/C16H24O10/c1-16(23)3-2-6-7(13(21)22)5-24-14(9(6)16)26-15-12(20)11(19)10(18)8(4-17)25-15/h5-6,8-12,14-15,17-20,23H,2-4H2,1H3,(H,21,22)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1
InChIKeyVLCHQFXSBHIBRV-NJPMDSMTSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood serum (BTO:0000133) MetaboLights (MTBLS2542)
ChEBI Ontology
Outgoing Relation(s)
Mussaenosidic acid (CHEBI:167726) is a glycoside (CHEBI:24400)
Mussaenosidic acid (CHEBI:167726) is a iridoid monoterpenoid (CHEBI:50563)
IUPAC Name 
(1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
Manual XrefsDatabases
10264396ChemSpider