ContaminantDB: 11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:22:17 UTC

Update Date

2016-11-09 01:18:56 UTC

Accession Number

CHEM029728

Identification

Common Name

11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide

Class

Small Molecule

Description

11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide is found in beverages. 11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide is a constituent of Salvia columbariae (California chia)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₄

Average Molecular Mass

358.471 g/mol

Monoisotopic Mass

358.214 g/mol

CAS Registry Number

25460-12-2

IUPAC Name

3,4-dimethoxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-trien-15-one

Traditional Name

5-isopropyl-3,4-dimethoxy-11,11-dimethyl-16-oxatetracyclo[6.6.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-trien-15-one

SMILES

COC1=C(OC)C2=C(C=C1C(C)C)C1CC3C(C)(C)CCCC23C(=O)O1

InChI Identifier

InChI=1S/C22H30O4/c1-12(2)13-10-14-15-11-16-21(3,4)8-7-9-22(16,20(23)26-15)17(14)19(25-6)18(13)24-5/h10,12,15-16H,7-9,11H2,1-6H3

InChI Key

BMUVJFGCCPHXOJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Phenanthrene
Benzopyran
Isochromane
2-benzopyran
Tetralin
Anisole
Alkyl aryl ether
Delta valerolactone
Delta_valerolactone
Benzenoid
Oxane
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Ether
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.0016 g/L	ALOGPS
logP	5.3	ALOGPS
logP	4.87	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.39 m³·mol⁻¹	ChemAxon
Polarizability	39.69 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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	splash10-00kg-3019000000-298f1adaa10c395e711d	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-0009000000-94c609d78155c956c0a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-4019000000-2eac54b9cd44177e360a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-067l-9052000000-1a4b0ec1c24e0d18bf42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-6577ed9b2ed770501a53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0009000000-5fa5849397407123887f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dm-1098000000-5475bebb746d3a5e2317	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-2f03955460468a98f0cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0019000000-4add1dd7a4984aef862b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bt9-1049000000-8cce75c8cbc873a875df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0009000000-b34674f7edc97c8ff638	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0009000000-3b11b5b8e7b6c1a821e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-6079000000-8688f89d2dba1164e0d7	Spectrum