EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:169535 - Glucoscilliroside

ChEBI IDCHEBI:169535
ChEBI NameGlucoscilliroside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H54O16
Net Charge0
Average Mass766.834
Monoisotopic Mass766.34119
SMILES[H][C@]12CC[C@]3(C)[C@@H](c4ccc(=O)oc4)CC[C@]3(O)[C@]1(O)C[C@@H](C(C)=O)C1=C[C@@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)[C@H](O)C3O)CC[C@@]12C
InChIInChI=1S/C38H54O16/c1-17(41)20-13-37(48)25(8-10-36(3)21(7-11-38(36,37)49)18-4-5-26(42)50-16-18)35(2)9-6-19(12-22(20)35)51-33-31(47)29(45)32(24(15-40)53-33)54-34-30(46)28(44)27(43)23(14-39)52-34/h4-5,12,16,19-21,23-25,27-34,39-40,43-49H,6-11,13-15H2,1-3H3/t19-,20-,21+,23?,24?,25+,27+,28-,29+,30?,31?,32+,33+,34-,35-,36+,37-,38+/m0/s1
InChIKeyUJOADTPCXQMFOK-XFJKCCJTSA-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)
Glucoscilliroside (CHEBI:169535) has functional parent bufanolide (CHEBI:22934)
Glucoscilliroside (CHEBI:169535) is a steroid lactone (CHEBI:26766)
IUPAC Name 
5-[(3S,6R,8S,9R,10R,13R,14R,17R)-6-acetyl-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
Manual XrefsDatabases
LMST01130009LIPID MAPS