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CHEBI:169087 - Panaxatriol

ChEBI IDCHEBI:169087
ChEBI NamePanaxatriol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H52O4
Net Charge0
Average Mass476.742
Monoisotopic Mass476.38656
SMILES[H][C@]12C[C@@H](O)[C@]3([H])[C@@]([H])([C@@]4(C)CCCC(C)(C)O4)CC[C@@]3(C)[C@]1(C)C[C@@H](O)[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1
InChIKeyQFJUYMMIBFBOJY-UXZRXANASA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Panaxatriol (CHEBI:169087) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
(3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
Manual XrefsDatabases
66270ChemSpider
Registry NumbersSources
CAS:32791-84-7ChemIDplus