ContaminantDB: delta6-Dehydroferruginol

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:55:21 UTC

Update Date

2016-11-09 01:18:49 UTC

Accession Number

CHEM029089

Identification

Common Name

delta6-Dehydroferruginol

Class

Small Molecule

Description

delta6-Dehydroferruginol is found in fruits. delta6-Dehydroferruginol is isolated from woods of Juniperus communis (juniper

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Δ6-dehydroferruginol	Generator
6,7-Didehydroferruginol	HMDB
6,8,11,13-Abietatetraen-12-ol	HMDB
D6-Dehydroferruginol	HMDB

Chemical Formula

C₂₀H₂₈O

Average Molecular Mass

284.436 g/mol

Monoisotopic Mass

284.214 g/mol

CAS Registry Number

34539-84-9

IUPAC Name

4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a-hexahydrophenanthren-3-ol

Traditional Name

2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-ol

SMILES

CC(C)C1=C(O)C=C2C(C=CC3C(C)(C)CCCC23C)=C1

InChI Identifier

InChI=1S/C20H28O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h7-8,11-13,18,21H,6,9-10H2,1-5H3

InChI Key

NCHINJPZLGMLCY-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
Naphthalene
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	0.00044 g/L	ALOGPS
logP	6.49	ALOGPS
logP	5.97	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	10.04	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	90.82 m³·mol⁻¹	ChemAxon
Polarizability	35.01 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	splash10-014l-1290000000-ea8dd28540c070e66435	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-01vo-1069000000-5040390828026f4a13f7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-000i-0190000000-deac21a19b0a6a0a67e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000l-1590000000-1f74a16ca41240f272b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066u-5590000000-559af658083e9a3b1f55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-b585d626542ec53a25a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0090000000-d6e774850e04b7f86d40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0159-0090000000-e51865828bb7f92c5a9f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0090000000-558d3951e4f24a95e408	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-1090000000-1a76b5eeff99e7b9fe43	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-8690000000-05fb629bc8ccd151a128	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-30a9e6f3ca30b6d88aac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0090000000-29629b7e5197cf5c4c69	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uy1-0190000000-f8e92336feed7b3c51e4	Spectrum