ContaminantDB: Saussurea lactone

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:40:35 UTC

Update Date

2016-11-09 01:18:45 UTC

Accession Number

CHEM028757

Identification

Common Name

Saussurea lactone

Class

Small Molecule

Description

Saussurea lactone is found in herbs and spices. Saussurea lactone is from costus root oil (Saussurea lappa), probably formed by pyrolysis of Dihydrocostunolid

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(all-S)-hexahydro-7-Isopropenyl-3,6-dimethyl-6-vinyl-2(3H)-benzofuranone	HMDB
2-Pyridinecarboxylic acid, 6-chloro-, methyl ester	HMDB
Methyl 6-chloro-2-pyridinecarboxylate	HMDB
Methyl 6-chloropicolinate	HMDB
Picolinic acid, 6-chloro-, methyl ester	HMDB

Chemical Formula

C₁₅H₂₂O₂

Average Molecular Mass

234.334 g/mol

Monoisotopic Mass

234.162 g/mol

CAS Registry Number

23527-07-3

IUPAC Name

6-ethenyl-3,6-dimethyl-7-(prop-1-en-2-yl)-octahydro-1-benzofuran-2-one

Traditional Name

6-ethenyl-3,6-dimethyl-7-(prop-1-en-2-yl)-hexahydro-1-benzofuran-2-one

SMILES

CC1C2CCC(C)(C=C)C(C2OC1=O)C(C)=C

InChI Identifier

InChI=1S/C15H22O2/c1-6-15(5)8-7-11-10(4)14(16)17-13(11)12(15)9(2)3/h6,10-13H,1-2,7-8H2,3-5H3

InChI Key

LMNJALUUIMXUQQ-UHFFFAOYSA-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
Elemanolide-skeleton
Benzofuran
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
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	0.026 g/L	ALOGPS
logP	3.81	ALOGPS
logP	3.45	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	68.16 m³·mol⁻¹	ChemAxon
Polarizability	27.15 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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	splash10-029x-9630000000-84cfd4ddfdf84d7c3055	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	splash10-000i-0490000000-a21bb22ccc8e13964b7b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-4920000000-d4b22e6e185652153e2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfu-9100000000-975f2bc6c8ecdbb3cd5b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0390000000-ad5707559b84ab6abf2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001r-1980000000-c720c8d961d8033445f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gw0-3900000000-f62c364745b7c9c6c5f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0290000000-d2173e37870494fdff30	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2920000000-d4ca656d3baf506af33a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0670-9600000000-30dcb2958d810c1706b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-9087f47ed0ae51229a17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1890000000-4fefcfe349231e666f97	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05ru-6930000000-f2c9df292d30d37396a3	Spectrum