ContaminantDB: 1b-Furanoeudesm-4(15)-en-1-ol acetate

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:27:17 UTC

Update Date

2016-11-09 01:18:23 UTC

Accession Number

CHEM027035

Identification

Common Name

1b-Furanoeudesm-4(15)-en-1-ol acetate

Class

Small Molecule

Description

1b-Furanoeudesm-4(15)-en-1-ol acetate is found in green vegetables. 1b-Furanoeudesm-4(15)-en-1-ol acetate is a constituent of Smyrnium olusatrum (alexanders)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
1b-Furanoeudesm-4(15)-en-1-ol acetic acid	Generator
3,8a-Dimethyl-5-methylidene-4H,4ah,5H,6H,7H,8H,8ah,9H-naphtho[2,3-b]furan-8-yl acetic acid	HMDB

Chemical Formula

C₁₇H₂₂O₃

Average Molecular Mass

274.355 g/mol

Monoisotopic Mass

274.157 g/mol

CAS Registry Number

97456-36-5

IUPAC Name

3,8a-dimethyl-5-methylidene-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-8-yl acetate

Traditional Name

3,8a-dimethyl-5-methylidene-4H,4aH,6H,7H,8H,9H-naphtho[2,3-b]furan-8-yl acetate

SMILES

CC(=O)OC1CCC(=C)C2CC3=C(CC12C)OC=C3C

InChI Identifier

InChI=1S/C17H22O3/c1-10-5-6-16(20-12(3)18)17(4)8-15-13(7-14(10)17)11(2)9-19-15/h9,14,16H,1,5-8H2,2-4H3

InChI Key

RVODLNSWAHTRAO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids

Alternative Parents

Substituents

Furoeremophilane sesquiterpenoid
Naphthofuran
Benzofuran
Furan
Heteroaromatic compound
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen 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	0.025 g/L	ALOGPS
logP	3.92	ALOGPS
logP	3.29	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.44 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	77.09 m³·mol⁻¹	ChemAxon
Polarizability	30.82 Å³	ChemAxon
Number of Rings	3	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	splash10-052o-5940000000-73394485f539adbab890	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	splash10-004i-0090000000-0bdc68de3d288c89f75e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-017i-2790000000-61db7d6a5a9d13c91054	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxv-9610000000-4bb7df0e97e4c9f66bae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00e9-1090000000-f823f71f1245d1ac3c18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0089-2090000000-d9651ce48fa9cff8f777	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ku7-7590000000-28c3d9777b578c29a758	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1090000000-43ba586c81a55f8436f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9010000000-e80d8c160e3a90c1d201	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-8dcb876bd2956f6e0a27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-07vj-2950000000-7b4ad97e41fac34e569b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052b-2910000000-85ba7d16f0e64e3edf3f	Spectrum