ContaminantDB: Glandulone A

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:00:15 UTC

Update Date

2016-11-09 01:19:21 UTC

Accession Number

CHEM031904

Identification

Common Name

Glandulone A

Class

Small Molecule

Description

Glandulone A is found in fats and oils. Glandulone A is a constituent of Helianthus annuus (sunflower).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,4-dioxo-2,5,10-Bisabolatrien-12-al	HMDB
Glandulone a	MeSH

Chemical Formula

C₁₅H₁₈O₃

Average Molecular Mass

246.302 g/mol

Monoisotopic Mass

246.126 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2E)-2-methyl-6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enal

Traditional Name

(2E)-2-methyl-6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enal

SMILES

CC(CC\C=C(/C)C=O)C1=CC(=O)C(C)=CC1=O

InChI Identifier

InChI=1S/C15H18O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7-9,11H,4,6H2,1-3H3/b10-5+

InChI Key

RBVBEULSUHQTPE-BJMVGYQFSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Bisabolane sesquiterpenoid
Sesquiterpenoid
Quinone
P-benzoquinone
Enal
Alpha,beta-unsaturated aldehyde
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	0.041 g/L	ALOGPS
logP	2.75	ALOGPS
logP	3.24	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	73.49 m³·mol⁻¹	ChemAxon
Polarizability	26.98 Å³	ChemAxon
Number of Rings	1	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	splash10-0159-9340000000-a84f57b4e856c20c29c0	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	splash10-0002-1290000000-853566902a7bd9310bdb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-3940000000-5dc171a5b1454d4fea07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-100r-9310000000-f73d8db42c7556f65eda	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-bd3d21276695ea0a5ff3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1290000000-95622c40a9672252e76a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05y0-9730000000-fdd4108a12e51d90fa35	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004j-0090000000-5edb6a44f60448afe93f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0390000000-a1406bf86c5c44bb3d10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006t-2910000000-cf0e5a2f0b4809936fb6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006t-3940000000-6d81b5d22b6b34ca40e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1910000000-b480c689d85edba71d0b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00r5-4910000000-c16eeb6afcfb44513b37	Spectrum