ContaminantDB: 1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:05:35 UTC

Update Date

2016-11-09 01:17:43 UTC

Accession Number

CHEM023487

Identification

Common Name

1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene

Class

Small Molecule

Description

1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene is found in garden tomato. 1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene is isolated from tomatoes (Lycopersicon esculentum

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-y,y-carotene	HMDB

Chemical Formula

C₄₀H₆₄O

Average Molecular Mass

560.936 g/mol

Monoisotopic Mass

560.496 g/mol

CAS Registry Number

51599-11-2

IUPAC Name

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

Traditional Name

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

SMILES

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

InChI Identifier

InChI=1S/C40H64O/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/h11-12,14,19-20,22,24-26,29,32,39H,13,15-18,21,23,27-28,30-31H2,1-10H3/b12-11+,22-14-,33-19-,34-20-,35-24+,36-25+,37-26+,38-29+

InChI Key

DAYCXLCMSBTHAA-RVWKVOMOSA-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	0.00015 g/L	ALOGPS
logP	10.28	ALOGPS
logP	12.44	ChemAxon
logS	-6.6	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	20	ChemAxon
Refractivity	192.44 m³·mol⁻¹	ChemAxon
Polarizability	74.71 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	splash10-002n-4523970000-d276699b8dd9ffe2ee97	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0321190000-53f85ac964d9ce4cba50	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-3355690000-9a2ca001b0848022c04e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0py1-7554920000-6133668c7c7025b92f15	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1000090000-4dd81d47ed756b91d5d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2000090000-3794d6377d4a92886802	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9100270000-fd0d3c858066561625fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03xu-0042290000-c6e802a83c74d60f1257	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udl-4100690000-5423dd6825ea017850f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6t-4707950000-3e2ce9d562f04f1200cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0010090000-13f31639331a63f31c93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1033190000-749b3fa2379f034d7613	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00fr-1102910000-6f308368fe1089d82a5b	Spectrum