triptobenzene H (CHEBI:132351)

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ChEBI Name	triptobenzene H

ChEBI ID	CHEBI:132351

Definition	An abietane diterpenoid with formula C₂₁H₂₈O₄, originally isolated from Tripterygium wilfordii.

Stars	This entity has been manually annotated by the ChEBI Team.

Submitter	qingping liu

Supplier Information

Download	Molfile XML SDF

Formula

C21H28O4

Net Charge

Average Mass

344.445

Monoisotopic Mass

344.19876

InChI

InChI=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

InChIKey

NZQIHCWNAMEWEW-KKSFZXQISA-N

SMILES

[C@]12([C@](CCC(=C1C)C(=O)O)(C3=C(CC2)C(=C(C=C3O)C(C)C)OC)C)[H]

Metabolite of Species	Details
Tripterygium wilfordii (NCBI:txid458696)	See: PubMed

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

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.

ChEBI Ontology
Outgoing	triptobenzene H (CHEBI:132351) has role plant metabolite (CHEBI:76924) triptobenzene H (CHEBI:132351) is a α,β-unsaturated monocarboxylic acid (CHEBI:79020) 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)

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

Citation	Type	Source
11561442	PubMed citation	Europe PMC

Last Modified

24 October 2016