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CHEBI:132351 - triptobenzene H

ChEBI IDCHEBI:132351
ChEBI Nametriptobenzene H
Stars
DefinitionAn abietane diterpenoid with formula C21H28O4, originally isolated from Tripterygium wilfordii.
Last Modified24 October 2016
Submitterliuqingping
DownloadsMolfile
FormulaC21H28O4
Net Charge0
Average Mass344.451
Monoisotopic Mass344.19876
SMILES[H][C@@]12CCc3c(OC)c(C(C)C)cc(O)c3[C@@]1(C)CCC(C(=O)O)=C2C
InChIInChI=1S/C21H28O4/c1-11(2)15-10-17(22)18-14(19(15)25-5)6-7-16-12(3)13(20(23)24)8-9-21(16,18)4/h10-11,16,22H,6-9H2,1-5H3,(H,23,24)/t16-,21-/m0/s1
InChIKeyNZQIHCWNAMEWEW-KKSFZXQISA-N
Species of MetaboliteComponentSourceComments
Tripterygium wilfordii (ncbitaxon:458696) - PubMed (11561442)
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)
triptobenzene H (CHEBI:132351) has role plant metabolite (CHEBI:76924)
triptobenzene H (CHEBI:132351) is a abietane diterpenoid (CHEBI:36762)
triptobenzene H (CHEBI:132351) is a carbotricyclic compound (CHEBI:38032)
triptobenzene H (CHEBI:132351) is a monomethoxybenzene (CHEBI:25235)
triptobenzene H (CHEBI:132351) is a phenols (CHEBI:33853)
triptobenzene H (CHEBI:132351) is a tricyclic diterpenoid (CHEBI:79084)
triptobenzene H (CHEBI:132351) is a α,β-unsaturated monocarboxylic acid (CHEBI:79020)
IUPAC Name 
(4aS,10aS)-5-hydroxy-8-methoxy-1,4a-dimethyl-7-(propan-2-yl)-3,4,4a,9,10,10a-hexahydrophenanthrene-2-carboxylic acid
Manual XrefsDatabases
C00049756KNApSAcK
Registry NumbersSources
Reaxys:7830097Reaxys
CAS:146900-55-2KNApSAcK
Citations