Dehydroabietic acid

Compound Structure:

Synonyms:

(-)-Dehydroabietic acid; (1R-(1α,4Aβ,10α))-1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a-dimethylphenanthren-1-carboxylic acid; (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

Compound ID:

NMPC-956

PubChem ID:

94391

Molecular Formula:

C20H28O2

Canonical SMILES:

CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C

InChIKey:

NFWKVWVWBFBAOV-MISYRCLQSA-N

About the compound:

Dehydroabietic acid is an abietane diterpenoid that is abieta-8,11,13-triene substituted at position 18 by a carboxy group. It has a role as a metabolite and an allergen. It is an abietane diterpenoid, a monocarboxylic acid and a carbotricyclic compound. It is functionally related to an abietic acid. It is a conjugate acid of a dehydroabietate.

GHS Hazard Statements

H302 (91.95%): Harmful if swallowed [Warning Acute toxicity, oral]

Properties:

Chemical and Physical Properties

Property Name	Property Value
Molecular Weight	300.4 g/mol
XLogP3-AA	5.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	300.208930132 g/mol
Monoisotopic Mass	300.208930132 g/mol
Topological Polar Surface Area	37.3Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	443
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes
Physical Description	Dry Powder; Other Solid

Source: PubChem

Source Species:

Talinum triangulare

Download SDF