ContaminantDB: Lepidiumterpenoid

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:56:05 UTC

Update Date

2016-11-09 01:19:05 UTC

Accession Number

CHEM030497

Identification

Common Name

Lepidiumterpenoid

Class

Small Molecule

Description

Lepidiumterpenoid is found in brassicas. Lepidiumterpenoid is a constituent of Lepidium sativum (garden cress).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₇H₄₈O₂

Average Molecular Mass

404.669 g/mol

Monoisotopic Mass

404.365 g/mol

CAS Registry Number

255833-56-8

IUPAC Name

(1E)-5-hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)pentadec-1-en-7-one

Traditional Name

(1E)-5-hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)pentadec-1-en-7-one

SMILES

CCCC(C)CCCC(C)C(=O)CC(O)C(C)C\C=C\C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C27H48O2/c1-8-12-20(2)13-9-14-22(4)25(28)19-26(29)23(5)15-10-17-24-21(3)16-11-18-27(24,6)7/h10,17,20,22-23,26,29H,8-9,11-16,18-19H2,1-7H3/b17-10+

InChI Key

JSSNFOHEHRIBDT-LICLKQGHSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Fatty alcohol
Fatty acyl
Beta-hydroxy ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	0.00097 g/L	ALOGPS
logP	7.51	ALOGPS
logP	8.03	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	14.77	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	127.59 m³·mol⁻¹	ChemAxon
Polarizability	52.22 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	splash10-03kc-5967000000-c864816d880bb3c70d53	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-02g6-9533500000-66abe5c3854ffa7a6877	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	splash10-05n0-1938500000-04c377baaa28ee7b64e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-3920000000-26eb9ad9a7b54614bffc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01bj-9610000000-9a16751b199005f185a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0312900000-4babeceda0b8d7f410cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uyr-0982400000-aa3632163f4b0c66e948	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01c3-6930000000-68b4ed15c1eda190c4e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-0729400000-c0aedd707bd8036efd95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01bc-9422100000-24fc91eedc97e0cb4bfd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01bc-9600000000-5dd29a639220c772caa6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000900000-843f7bdc900c49c68cb7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0451900000-f411e78a836eb81111f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-2194000000-69b1bfe1c531937d1488	Spectrum