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CHEBI:132851 - roburic acid

ChEBI IDCHEBI:132851
ChEBI Nameroburic acid
Stars
DefinitionA tetracyclic triterpenoid with formula C30H40O2 that is isolated from the roots of Gentiana dahurica and Gentiana macrophylla.
Last Modified30 January 2017
Submitterliuqingping
DownloadsMolfile
FormulaC30H48O2
Net Charge0
Average Mass440.712
Monoisotopic Mass440.36543
SMILES[H][C@]12CC=C3[C@@](C)(CC[C@@]4(C)CC[C@@H](C)[C@H](C)[C@@]34[H])[C@]1(C)CC[C@@H](C(=C)C)[C@]2(C)CCC(=O)O
InChIInChI=1S/C30H48O2/c1-19(2)22-12-16-30(8)24(28(22,6)15-13-25(31)32)10-9-23-26-21(4)20(3)11-14-27(26,5)17-18-29(23,30)7/h9,20-22,24,26H,1,10-18H2,2-8H3,(H,31,32)/t20-,21+,22+,24-,26+,27-,28+,29-,30-/m1/s1
InChIKeyRPPYCVULPFKBOG-CSHKLQQTSA-N
Species of MetaboliteComponentSourceComments
Gentiana macrophylla (ncbitaxon:50765) root (BTO:0001188) PubMed (16335823)
Gentiana dahurica (ncbitaxon:225203) root (BTO:0001188) PubMed (22233034)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
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)
roburic acid (CHEBI:132851) has role plant metabolite (CHEBI:76924)
roburic acid (CHEBI:132851) is a monocarboxylic acid (CHEBI:25384)
roburic acid (CHEBI:132851) is a olefinic compound (CHEBI:78840)
roburic acid (CHEBI:132851) is a tetracyclic triterpenoid (CHEBI:26893)
IUPAC Name 
3-[(1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-hexamethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-1-yl]propanoic acid
Registry NumbersSources
Reaxys:2488188Reaxys
Citations