ContaminantDB: Farnesiferol B

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

Record Information

Version

1.0

Creation Date

2016-05-25 20:54:28 UTC

Update Date

2016-11-09 01:17:39 UTC

Accession Number

CHEM023215

Identification

Common Name

Farnesiferol B

Class

Small Molecule

Description

Farnesiferol B is found in green vegetables. Farnesiferol B is a constituent of Ferula assa-foetida (asafoetida)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
7-[[3-Methyl-5-(3-hydroxy-2,2-dimethyl-6-methylene)cyclohexyl-2-pentenyl]oxy]-2H-1-benzopyran-2-one, 9ci	HMDB
Kopeodin	HMDB
Farnesiferol b	MeSH

Chemical Formula

C₂₄H₃₀O₄

Average Molecular Mass

382.493 g/mol

Monoisotopic Mass

382.214 g/mol

CAS Registry Number

54990-68-0

IUPAC Name

7-{[(2Z)-5-(3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-en-1-yl]oxy}-2H-chromen-2-one

Traditional Name

7-{[(2Z)-5-(3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-en-1-yl]oxy}chromen-2-one

SMILES

C\C(CCC1C(=C)CCC(O)C1(C)C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1

InChI Identifier

InChI=1S/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,20,22,25H,2,5-6,10-11,14H2,1,3-4H3/b16-13-

InChI Key

XXKXCRGLMFAXTK-SSZFMOIBSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Cyclofarsesane sesquiterpenoid
Coumarin
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Cyclic alcohol
Heteroaromatic compound
Lactone
Secondary alcohol
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	0.0036 g/L	ALOGPS
logP	5.3	ALOGPS
logP	4.77	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	19.58	ChemAxon
pKa (Strongest Basic)	-0.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.35 m³·mol⁻¹	ChemAxon
Polarizability	43.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014r-5498000000-e6b43f8cd8b5c06a5695	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-020c-5291400000-bc70acc8858867ce8903	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	splash10-0159-0329000000-2911ec01c557462f5061	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0i90-1974000000-f1eba9733dc4031a3c89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0i0c-8913000000-332135df07029498a3db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01q9-0309000000-93c50f72713a99267e40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0903000000-9581c4961ca73aea0ef9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-1900000000-aa7e558ae6913e497d97	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01q9-0609000000-41feb38c7715bd28f139	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0916000000-90efee619f3bfea2a8bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0159-0900000000-9eaeebdd9e7d9912eeed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0349000000-4c2dd41cc8eeec694195	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dj-0945000000-49f416ed6764befe94d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-3910000000-71a87f8fcf68d29a334c	Spectrum