CHEBI:168354 - Gentioside

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Gentioside
ChEBI ID CHEBI:168354
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H28O14
Net Charge 0
Average Mass 552.485
Monoisotopic Mass 552.14791
InChI InChI=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
InChIKey DNIDCQUDANKQTL-JFLMTCINSA-N
SMILES O1[C@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC=2C=C3OC4=C(C(=O)C3=C(O)C2)C=C(OC)C=C4)CO[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
65791428 ChemSpider
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