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CHEBI:63712 - baruol

ChEBI IDCHEBI:63712
ChEBI Namebaruol
Stars
DefinitionA tetracyclic triterpenoid that is chrysene which has been fully hydrogenated except for a double bond between the 12 and 12a positions and which is substituted by methyl groups at positions 1, 1, 4b, 6a, 8 and 10a positions, and by a 4-methylpent-3-en-1-yl group at position 8 (the 2S,4aS,4bR,6aS,8R,10aR,10bS-diastereoisomer). It has been isolated from the root bark of the Panamanian tree Maytenus blepharodes.
Last Modified24 January 2012
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC30H50O
Net Charge0
Average Mass426.729
Monoisotopic Mass426.38617
SMILES[H][C@]12CC=C3C(C)(C)[C@@H](O)CC[C@@]3([H])[C@]1(C)CC[C@@]1(C)C[C@](C)(CCC=C(C)C)CC[C@@]12C
InChIInChI=1S/C30H50O/c1-21(2)10-9-15-27(5)16-19-30(8)24-13-11-22-23(12-14-25(31)26(22,3)4)29(24,7)18-17-28(30,6)20-27/h10-11,23-25,31H,9,12-20H2,1-8H3/t23-,24+,25+,27-,28+,29+,30-/m1/s1
InChIKeyXJJAVFWIAXATMT-KNUFMLCHSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
baruol (CHEBI:63712) has role metabolite (CHEBI:25212)
baruol (CHEBI:63712) is a secondary alcohol (CHEBI:35681)
baruol (CHEBI:63712) is a tetracyclic triterpenoid (CHEBI:26893)
IUPAC Name 
(2S,4aS,4bR,6aS,8R,10aR,10bS)-1,1,4b,6a,8,10a-hexamethyl-8-(4-methylpent-3-en-1-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-hexadecahydrochrysen-2-ol
Synonym  Source
D:B-friedobaccharan-5,21-dien-3-olChEBI
UniProt Name  Source
baruolUniProt
Manual XrefsDatabases
CPD-10308MetaCyc
Registry NumbersSources
Reaxys:9820201Reaxys
Citations