EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:67908 - rel-2α,3β,23-trihydroxy-12,17-dien-28-norursane

ChEBI IDCHEBI:67908
ChEBI Namerel-2α,3β,23-trihydroxy-12,17-dien-28-norursane
Stars
ASCII Namerel-2alpha,3beta,23-trihydroxy-12,17-dien-28-norursane
DefinitionA pentacyclic triterpenoid based on a ursane-type nortriterpene skeleton isolated from the leaves of found in Rosa laevigata.
Last Modified27 May 2015
DownloadsMolfile
FormulaC29H46O3
Net Charge0
Average Mass442.684
Monoisotopic Mass442.34470
SMILES[H][C@]12CC=C3C4=C(CC[C@@H](C)[C@@H]4C)CC[C@@]3(C)[C@]1(C)CC[C@]1([H])[C@]2(C)C[C@@H](O)[C@H](O)[C@@]1(C)CO
InChIInChI=1S/C29H46O3/c1-17-7-8-19-11-13-28(5)20(24(19)18(17)2)9-10-23-26(3)15-21(31)25(32)27(4,16-30)22(26)12-14-29(23,28)6/h9,17-18,21-23,25,30-32H,7-8,10-16H2,1-6H3/t17-,18+,21-,22-,23-,25+,26+,27+,28-,29-/m1/s1
InChIKeyRATDBJVTTWMKNB-PRDJCCBUSA-N
Species of MetaboliteComponentSourceComments
Rosa laevigata (ncbitaxon:74652) leaf (BTO:0000713) PubMed (21384845) 70% EtOH extract of dried leaves
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)
rel-2α,3β,23-trihydroxy-12,17-dien-28-norursane (CHEBI:67908) has role plant metabolite (CHEBI:76924)
rel-2α,3β,23-trihydroxy-12,17-dien-28-norursane (CHEBI:67908) is a pentacyclic triterpenoid (CHEBI:25872)
rel-2α,3β,23-trihydroxy-12,17-dien-28-norursane (CHEBI:67908) is a triol (CHEBI:27136)
IUPAC Name 
rel-(2R,3R,4R,4aR,6aR,6bS,11R,12S,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,11,12,14,14a,14b-octadecahydropicene-2,3-diol
Registry NumbersSources
Reaxys:21523355Reaxys
Citations