CHEBI:138955 - daturadiol

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ChEBI Name daturadiol
ChEBI ID CHEBI:138955
Definition A pentacyclic triterpenoid that is olean-12-ene in which the hydrogens at the 3β and 6β positions have been replaced by hydroxy groups.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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information
Download Molfile XML SDF
Formula C30H50O2
Net Charge 0
Average Mass 442.718
Monoisotopic Mass 442.38108
InChI InChI=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
InChIKey JYNBNJRQZZSLPN-NYVWVNPOSA-N
SMILES [C@@]12(C([C@@]3(CC(CC[C@@]3(CC1)C)(C)C)[H])=CC[C@]4([C@]2(C[C@H]([C@@]5([C@@]4(CC[C@@H](C5(C)C)O)C)[H])O)C)[H])C
Metabolite of Species Details
Datura metel (NCBI:txid35625) See: Khaleque et al., Sci Res (Dacca), 1966, 3, 212
Datura inoxia (NCBI:txid4075) Found in seed (BTO:0001226). See: PubMed
Datura stramonium (NCBI:txid4076) Found in seed (BTO:0001226). See: PubMed
Vernicia fordii (NCBI:txid73154) Found in leaf (BTO:0000713). See: PubMed
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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
Synonyms Sources
(3β,6β)-olean-12-ene-3,6-diol IUPAC
daturadiol UniProt
Manual Xref Database
CPD-20244 MetaCyc
View more database links
Registry Numbers Types Sources
3168747 Reaxys Registry Number Reaxys
41498-79-7 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
22568232 PubMed citation Europe PMC
23727783 PubMed citation Europe PMC
26983236 PubMed citation Europe PMC
28194155 PubMed citation SUBMITTER
4745874 PubMed citation Europe PMC
Last Modified
08 November 2017