ContaminantDB: 1,2-Epoxy-1,2-dihydrolycopene

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:54:34 UTC

Update Date

2016-11-09 01:18:49 UTC

Accession Number

CHEM029076

Identification

Common Name

1,2-Epoxy-1,2-dihydrolycopene

Class

Small Molecule

Description

1,2-Epoxy-1,2-dihydrolycopene is found in garden tomato. 1,2-Epoxy-1,2-dihydrolycopene is isolated from tomatoe

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2-Epoxy-1,2-dihydro-psi,psi-carotene	HMDB
1,2-Epoxy-1,2-dihydro-y,y-carotene	HMDB
Lycopene 1,2-epoxide	HMDB

Chemical Formula

C₄₀H₅₆O

Average Molecular Mass

552.872 g/mol

Monoisotopic Mass

552.433 g/mol

CAS Registry Number

51599-09-8

IUPAC Name

3-[(3Z,5E,7Z,9E,11E,13E,15E,17Z,19E,21E,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,5,7,9,11,13,15,17,19,21,23,27-dodecaen-1-yl]-2,2-dimethyloxirane

Traditional Name

3-[(3Z,5E,7Z,9E,11E,13E,15E,17Z,19E,21E,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,5,7,9,11,13,15,17,19,21,23,27-dodecaen-1-yl]-2,2-dimethyloxirane

SMILES

CC(C)=CCC\C(C)=C/C=C/C(/C)=C/C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C=C(/C)CCC1OC1(C)C

InChI Identifier

InChI=1S/C40H56O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,14-20,22-29,39H,13,21,30-31H2,1-10H3/b12-11+,22-14-,23-15+,27-16+,28-17+,33-19+,34-20+,35-24-,36-25+,37-26-,38-29-

InChI Key

GTXHICADEVOUIY-WUEAKHORSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquaterpenoids

Direct Parent

Sesquaterpenoids

Alternative Parents

Substituents

Sesquaterpenoid
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.00034 g/L	ALOGPS
logP	9.23	ALOGPS
logP	10.95	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.53 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	196.64 m³·mol⁻¹	ChemAxon
Polarizability	73.06 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-014r-6100960000-7c1b84dbe219068df51c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0532290000-73187c9e374369020bb7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0005-1335910000-6e8334528ca8f2526f23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-5346900000-51b6fb7043884ae2e5f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000090000-9420b314a28cfe020f1d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-2000090000-984e930cc86fc4a0669f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4r-9111270000-ad6cec39ee312197ec4d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0112190000-45a5e86a314058a1628b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uy0-0525690000-e1da374368cb109d0dff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-016r-0303910000-4c54936384e6ed432316	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udu-1037590000-ed9e2c8a945451104466	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-2010930000-1ed8df8d7ecab8fca362	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0frf-3523910000-060c61cb75ca95c849bf	Spectrum