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CHEBI:168354 - Gentioside

ChEBI IDCHEBI:168354
ChEBI NameGentioside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H28O14
Net Charge0
Average Mass552.485
Monoisotopic Mass552.14791
SMILESCOc1ccc2oc3cc(OC4O[C@@H](CO[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2c1
InChIInChI=1S/C25H28O14/c1-34-9-2-3-14-11(4-9)18(28)17-12(26)5-10(6-15(17)38-14)37-25-23(33)21(31)20(30)16(39-25)8-36-24-22(32)19(29)13(27)7-35-24/h2-6,13,16,19-27,29-33H,7-8H2,1H3/t13-,16-,19-,20+,21-,22+,23+,24-,25?/m0/s1
InChIKeyDNIDCQUDANKQTL-JFLMTCINSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Gentioside (CHEBI:168354) is a xanthones (CHEBI:51149)
IUPAC Name 
1-hydroxy-7-methoxy-3-[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one
Manual XrefsDatabases
65791428ChemSpider