ContaminantDB: 6-Acetylfuranofukinol

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:46:34 UTC

Update Date

2016-11-09 01:18:46 UTC

Accession Number

CHEM028889

Identification

Common Name

6-Acetylfuranofukinol

Class

Small Molecule

Description

(3beta,6beta)-Furanoeremophilane-3,6-diol 6-acetate is found in giant butterbur. (3beta,6beta)-Furanoeremophilane-3,6-diol 6-acetate is a constituent of Petasites japonicus (sweet coltsfoot)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3b,6b)-Furanoeremophilane-3,6-diol 6-acetate	Generator
(3b,6b)-Furanoeremophilane-3,6-diol 6-acetic acid	Generator
(3beta,6beta)-Furanoeremophilane-3,6-diol 6-acetic acid	Generator
(3Β,6β)-furanoeremophilane-3,6-diol 6-acetate	Generator
(3Β,6β)-furanoeremophilane-3,6-diol 6-acetic acid	Generator
6-Acetylfuranofukinol	HMDB
6-Hydroxy-3,4a,5-trimethyl-4H,4ah,5H,6H,7H,8H,8ah,9H-naphtho[2,3-b]furan-4-yl acetic acid	Generator

Chemical Formula

C₁₇H₂₄O₄

Average Molecular Mass

292.370 g/mol

Monoisotopic Mass

292.167 g/mol

CAS Registry Number

34335-95-0

IUPAC Name

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

Traditional Name

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

SMILES

CC1C(O)CCC2CC3=C(C(OC(C)=O)C12C)C(C)=CO3

InChI Identifier

InChI=1S/C17H24O4/c1-9-8-20-14-7-12-5-6-13(19)10(2)17(12,4)16(15(9)14)21-11(3)18/h8,10,12-13,16,19H,5-7H2,1-4H3

InChI Key

CXZIQFLLAXJLDS-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
Cyclic alcohol
Heteroaromatic compound
Furan
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
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	0.056 g/L	ALOGPS
logP	2.73	ALOGPS
logP	2.49	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.94	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	78.75 m³·mol⁻¹	ChemAxon
Polarizability	32.07 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	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00c3-5590000000-12437cfd3de3af50856c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-007d-9456000000-15e86743450662cb7820	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	splash10-004l-0090000000-0ca1b9f04c754e1dd2e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-003r-1490000000-a335864744bac28f06d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-100s-8940000000-179d88daf1e6e12785b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-7b2f9d74f667a74f49d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0537-2090000000-0d8324a9daefc5b5b93d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0apl-4390000000-11106f5285d98464705b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-bc513b44cc71645c05e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ng-0290000000-4e8923e6d25c7f1e3f97	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05nb-5950000000-28171af4c4989b787e84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000x-2090000000-bde5696fae9b61d576af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9060000000-0515f875aae548e7f721	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9130000000-185c9bb908293d7aabcc	Spectrum