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CHEBI:229034 - 6-O-beta-D-Apiofuranosyl-mussaenosidic acid

ChEBI IDCHEBI:229034
ChEBI Name6-O-beta-D-Apiofuranosyl-mussaenosidic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H32O14
Net Charge0
Average Mass508.473
Monoisotopic Mass508.17921
SMILES[H][C@]12[C@H](O[C@@H]3O[C@@H](CO[C@@H]4OC[C@](O)(CO)[C@@H]4O)[C@@H](O)[C@@H](O)[C@H]3O)OC=C(C(=O)O)[C@@]1([H])CC[C@]2(C)O
InChIInChI=1S/C21H32O14/c1-20(29)3-2-8-9(16(27)28)4-31-17(11(8)20)35-18-14(25)13(24)12(23)10(34-18)5-32-19-15(26)21(30,6-22)7-33-19/h4,8,10-15,17-19,22-26,29-30H,2-3,5-7H2,1H3,(H,27,28)/t8-,10+,11-,12-,13-,14-,15-,17+,18+,19-,20+,21-/m1/s1
InChIKeyPKYZXILKVBMCRQ-MSAHOIRCSA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
ChEBI Ontology
Outgoing Relation(s)
6-O-beta-D-Apiofuranosyl-mussaenosidic acid (CHEBI:229034) is a glycoside (CHEBI:24400)
6-O-beta-D-Apiofuranosyl-mussaenosidic acid (CHEBI:229034) is a iridoid monoterpenoid (CHEBI:50563)
IUPAC Name 
(1S,4aS,7S,7aS)-1-[(2S,3R,4R,5S,6S)-6-[[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
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552533ChemSpider