ContaminantDB: 18-Nor-4(19),8,11,13-abietatetraene

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 04:57:02 UTC

Update Date

2016-11-09 01:21:08 UTC

Accession Number

CHEM034484

Identification

Common Name

18-Nor-4(19),8,11,13-abietatetraene

Class

Small Molecule

Description

18-Nor-4(19),8,11,13-abietatetraene is isolated from oleoresin of Pinus koraiensis (Korean pine).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
19-nordehydro-4(18)-Abietene	HMDB

Chemical Formula

C₁₉H₂₆

Average Molecular Mass

254.410 g/mol

Monoisotopic Mass

254.203 g/mol

CAS Registry Number

22478-62-2

IUPAC Name

4a-methyl-1-methylidene-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

Traditional Name

7-isopropyl-4a-methyl-1-methylidene-2,3,4,9,10,10a-hexahydrophenanthrene

SMILES

CC(C)C1=CC2=C(C=C1)C1(C)CCCC(=C)C1CC2

InChI Identifier

InChI=1S/C19H26/c1-13(2)15-7-10-18-16(12-15)8-9-17-14(3)6-5-11-19(17,18)4/h7,10,12-13,17H,3,5-6,8-9,11H2,1-2,4H3

InChI Key

ZPQHNIHJSIZREW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Abietane diterpenoid
Phenanthrene
Hydrophenanthrene
Tetralin
Benzenoid
Aromatic hydrocarbon
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00012 g/L	ALOGPS
logP	6.85	ALOGPS
logP	5.91	ChemAxon
logS	-6.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	83.03 m³·mol⁻¹	ChemAxon
Polarizability	32.24 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ri-0290000000-6d5b5f7cad3bf99b06c2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-fb11162c7750d2cbb7a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bt9-0790000000-8d65059303f41e438301	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ri-4980000000-d760e192c1b922a9d668	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-cb44b94dc9c28b4d02ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0090000000-985b836f030f1472ab6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0190000000-f0f1d5dafb8539544d54	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-3dd9c0eb965ffcf9a18e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bta-0970000000-3a2dcdfc5f4640648a73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0536-5910000000-8666f04bfb3d57b0a92f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-238f16cf915f84d4c6b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0090000000-238f16cf915f84d4c6b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udr-0390000000-5b69979ed54c263871c5	Spectrum