ContaminantDB: Bisacurone epoxide

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:58:25 UTC

Update Date

2016-11-09 01:19:20 UTC

Accession Number

CHEM031858

Identification

Common Name

Bisacurone epoxide

Class

Small Molecule

Description

Bisacurone epoxide is found in beverages. Bisacurone epoxide is a constituent of Curcuma xanthorrhiza (Java turmeric).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2-Epoxy-3,4-dihydroxy-10-bisabolen-9-one	HMDB

Chemical Formula

C₁₅H₂₄O₄

Average Molecular Mass

268.349 g/mol

Monoisotopic Mass

268.167 g/mol

CAS Registry Number

127214-83-9

IUPAC Name

6-{4,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl}-2-methylhept-2-en-4-one

Traditional Name

6-{4,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl}-2-methylhept-2-en-4-one

SMILES

CC(CC(=O)C=C(C)C)C1CC(O)C(C)(O)C2OC12

InChI Identifier

InChI=1S/C15H24O4/c1-8(2)5-10(16)6-9(3)11-7-12(17)15(4,18)14-13(11)19-14/h5,9,11-14,17-18H,6-7H2,1-4H3

InChI Key

YFDIAFVTFRYMNI-UHFFFAOYSA-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

Sesquiterpenoid
Bisabolane sesquiterpenoid
Oxepane
Acryloyl-group
Cyclic alcohol
Enone
Tertiary alcohol
Alpha,beta-unsaturated ketone
Secondary alcohol
Ketone
1,2-diol
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.65 g/L	ALOGPS
logP	0.95	ALOGPS
logP	1.44	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	12.98	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	72.53 m³·mol⁻¹	ChemAxon
Polarizability	29.58 Å³	ChemAxon
Number of Rings	2	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	splash10-0zfu-9350000000-d33b9b3f4be8e4f0d1f4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-009t-8249000000-ced672ee1a5af2f6290f	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	splash10-014i-0290000000-32ae937bee76e96b3563	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fsi-5960000000-105fb4abbb248e70ae2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9500000000-0cac7a1ffea9133fb4e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1190000000-98d77b0b65349ae9cd66	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066s-6190000000-220af62b931bd22a55b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9300000000-59fcb9aa8904297b776f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-9699a607ea019e68b5c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-2190000000-1e0d1648963432959bda	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-2290000000-62e828ae299497bd4d90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00xr-2960000000-59e39b2de5cfd3772718	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0c0u-8910000000-50a0c562def2aede4aaa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0536-9200000000-26b263bed8ce4e4dc712	Spectrum