ContaminantDB: Isogermafurene

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:43:24 UTC

Update Date

2016-11-09 01:19:17 UTC

Accession Number

CHEM031534

Identification

Common Name

Isogermafurene

Class

Small Molecule

Description

Isogermafurene is found in herbs and spices. Isogermafurene is isolated from Curcuma zedoaria (zedoary), present to some extent in nearly all Curcuma species.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Curzerene	HMDB
Isofuranogermacrene	HMDB
Isogermafuren	HMDB
Neocurzerene	HMDB

Chemical Formula

C₁₅H₂₀O

Average Molecular Mass

216.319 g/mol

Monoisotopic Mass

216.151 g/mol

CAS Registry Number

17910-09-7

IUPAC Name

6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-4,5,6,7-tetrahydro-1-benzofuran

Traditional Name

6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-5,7-dihydro-4H-1-benzofuran

SMILES

CC(=C)C1CC2=C(CC1(C)C=C)OC=C2C

InChI Identifier

InChI=1S/C15H20O/c1-6-15(5)8-14-12(11(4)9-16-14)7-13(15)10(2)3/h6,9,13H,1-2,7-8H2,3-5H3

InChI Key

HICAMHOOTMOHPA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Menthofuran monoterpenoid
Bicyclic monoterpenoid
Aromatic monoterpenoid
Benzofuran
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	0.019 g/L	ALOGPS
logP	4.35	ALOGPS
logP	4.24	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	13.14 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	68.27 m³·mol⁻¹	ChemAxon
Polarizability	25.61 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	splash10-0w4l-7930000000-876c78ed37e0b56ed6ac	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	splash10-014i-0290000000-6dc4d823c513098c1aea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gb9-7930000000-b330c0088dbf855caf66	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-9200000000-0a80a989cb205805708f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-32e45468f9bd723289af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0190000000-d1e4a6eed174cfbd0bf6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05nk-0900000000-059af7b17c78f271e2fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-016r-0940000000-84cf3a9415f52363cbd3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052b-7920000000-685f9dd7937c879c49fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kr-9510000000-b034ed8346207fdbd78d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-93c59166c81b3b7c46b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-0690000000-38d5eb74939c6a611dcb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0592-0900000000-a9d7e2fd39c1cfd8393b	Spectrum