CHEBI:67907 - rel-2α,3β,23-trihydroxy-19-oxo-18,19-seco-12,17-dien-28-norursane

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ChEBI Name rel-2α,3β,23-trihydroxy-19-oxo-18,19-seco-12,17-dien-28-norursane
ChEBI ID CHEBI:67907
ChEBI ASCII Name rel-2alpha,3beta,23-trihydroxy-19-oxo-18,19-seco-12,17-dien-28-norursane
Definition A tetracyclic triterpenoid of the 8,19-seco-ursane-type skeleton isolated from the leaves of Rosa laevigata.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C29H46O4
Net Charge 0
Average Mass 458.67310
Monoisotopic Mass 458.33961
InChI InChI=1S/C29H46O4/c1-18(19(2)31)7-8-20-11-13-28(5)21(15-20)9-10-24-26(3)16-22(32)25(33)27(4,17-30)23(26)12-14-29(24,28)6/h9,15,18,22-25,30,32-33H,7-8,10-14,16-17H2,1-6H3/t18-,22-,23-,24-,25+,26+,27+,28-,29-/m1/s1
InChIKey CLYJOENFDBUFKF-JAJNDCFVSA-N
SMILES C[C@H](CCC1=CC2=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)C(C)=O
Metabolite of Species Details
Rosa laevigata (NCBI:txid74652) Found in leaf (BTO:0000713). 70% EtOH extract of dried leaves 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.
Application(s): anti-inflammatory agent
Any compound that has anti-inflammatory effects.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing rel-2α,3β,23-trihydroxy-19-oxo-18,19-seco-12,17-dien-28-norursane (CHEBI:67907) has role anti-inflammatory agent (CHEBI:67079)
rel-2α,3β,23-trihydroxy-19-oxo-18,19-seco-12,17-dien-28-norursane (CHEBI:67907) has role plant metabolite (CHEBI:76924)
rel-2α,3β,23-trihydroxy-19-oxo-18,19-seco-12,17-dien-28-norursane (CHEBI:67907) is a methyl ketone (CHEBI:51867)
rel-2α,3β,23-trihydroxy-19-oxo-18,19-seco-12,17-dien-28-norursane (CHEBI:67907) is a tetracyclic triterpenoid (CHEBI:26893)
rel-2α,3β,23-trihydroxy-19-oxo-18,19-seco-12,17-dien-28-norursane (CHEBI:67907) is a triol (CHEBI:27136)
IUPAC Name
rel-(3R)-5-[(4aS,4bR,6aR,7R,8R,9R,10aR,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl]-3-methylpentan-2-one
Citation Waiting for Citations Type Source
21384845 PubMed citation Europe PMC
Last Modified
27 May 2015