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CHEBI:75950 - (20S)-protopanaxadiol

ChEBI IDCHEBI:75950
ChEBI Name(20S)-protopanaxadiol
Stars
ASCII Name(20S)-protopanaxadiol
DefinitionA diastereomer of protopanaxadiol in which the 20-hydroxy substituent has been introduced at the pro-S position.
Last Modified5 November 2019
SubmitterKAX
DownloadsMolfile
FormulaC30H52O3
Net Charge0
Average Mass460.743
Monoisotopic Mass460.39165
SMILES[H][C@]12C[C@@H](O)[C@]3([H])[C@@]([H])([C@@](C)(O)CCC=C(C)C)CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30-/m0/s1
InChIKeyPYXFVCFISTUSOO-HKUCOEKDSA-N
Wikipedia
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.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
(20S)-protopanaxadiol (CHEBI:75950) is a protopanaxadiol (CHEBI:76238)
Incoming Relation(s)
(20S)-ginsenoside Rg3 (CHEBI:67991) has functional parent (20S)-protopanaxadiol (CHEBI:75950)
ginsenoside Mc (CHEBI:77491) has functional parent (20S)-protopanaxadiol (CHEBI:75950)
ginsenoside Mx (CHEBI:77490) has functional parent (20S)-protopanaxadiol (CHEBI:75950)
IUPAC Name 
(3β,12β)-dammar-24-ene-3,12,20-triol
Synonyms  Source
dammar-24-ene-3β,12β,20-triolSUBMITTER
24-dammarene-3β,12β,20S-triolLIPID MAPS
20-EpiprotopanaxadiolChemIDplus
20(S)-APPDChemIDplus
dammar-24-ene-3β,12β,20S-triolLIPID MAPS
UniProt Name  Source
(20S)-protopanaxadiolUniProt
Manual XrefsDatabases
CPD-15449MetaCyc
LMPR0106080004LIPID MAPS
US2010234624Patent
WO2006001654Patent
ProtopanaxadiolWikipedia
Registry NumbersSources
Reaxys:3086791Reaxys
CAS:30636-90-9ChemIDplus
Citations