EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:138955 - daturadiol

ChEBI IDCHEBI:138955
ChEBI Namedaturadiol
Stars
DefinitionA pentacyclic triterpenoid that is olean-12-ene in which the hydrogens at the 3β and 6β positions have been replaced by hydroxy groups. Found in the seeds of the downy thorn-apple, Datura innoxia.
Last Modified8 November 2017
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC30H50O2
Net Charge0
Average Mass442.728
Monoisotopic Mass442.38108
SMILES[H][C@]12CC=C3[C@]4([H])CC(C)(C)CC[C@]4(C)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/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-22-28(6)12-11-23(32)26(3,4)24(28)21(31)18-30(22,29)8/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21+,22+,23-,24-,27+,28+,29+,30+/m0/s1
InChIKeyJYNBNJRQZZSLPN-NYVWVNPOSA-N
Species of MetaboliteComponentSourceComments
Datura inoxia (ncbitaxon:4075) seed (BTO:0001226) PubMed (4745874)
Datura stramonium (ncbitaxon:4076) seed (BTO:0001226) PubMed (22568232)
Vernicia fordii (ncbitaxon:73154) leaf (BTO:0000713) PubMed (23727783)
Datura metel (ncbitaxon:35625) - Article (Khaleque et al., Sci Res (Dacca), 1966, 3, 212)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
daturadiol (CHEBI:138955) has parent hydride oleanane (CHEBI:36481)
daturadiol (CHEBI:138955) has role plant metabolite (CHEBI:76924)
daturadiol (CHEBI:138955) is a diol (CHEBI:23824)
daturadiol (CHEBI:138955) is a pentacyclic triterpenoid (CHEBI:25872)
IUPAC Name 
olean-12-ene-3β,6β-diol
Synonym  Source
(3β,6β)-olean-12-ene-3,6-diolIUPAC
UniProt Name  Source
daturadiolUniProt
Manual XrefsDatabases
CPD-20244MetaCyc
Registry NumbersSources
Reaxys:3168747Reaxys
CAS:41498-79-7ChemIDplus
Citations