ContaminantDB: Flavidulol C

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:25:38 UTC

Update Date

2016-11-09 01:20:43 UTC

Accession Number

CHEM032483

Identification

Common Name

Flavidulol C

Class

Small Molecule

Description

Flavidulol C is found in mushrooms. Flavidulol C is isolated from the edible, but bitter tasting Japanese kihatsudake mushroom (Lactarius flavidulus).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5,5',8,8',9,9',12,12'-octahydro-4,4'-Dimethoxy-7,7',11,11'-tetramethyl[2,2'-bibenzocyclodecene]-1,1'-diol, 9ci	HMDB

Chemical Formula

C₃₄H₄₂O₄

Average Molecular Mass

514.695 g/mol

Monoisotopic Mass

514.308 g/mol

CAS Registry Number

117568-34-0

IUPAC Name

2-{1-hydroxy-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-2-yl}-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-ol

Traditional Name

2-{1-hydroxy-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-2-yl}-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-ol

SMILES

COC1=CC(=C(O)C2=C1C\C=C(C)/CC\C=C(C)/C2)C1=C(O)C2=C(C\C=C(C)/CC\C=C(C)/C2)C(OC)=C1

InChI Identifier

InChI=1S/C34H42O4/c1-21-9-7-11-23(3)17-27-25(15-13-21)31(37-5)19-29(33(27)35)30-20-32(38-6)26-16-14-22(2)10-8-12-24(4)18-28(26)34(30)36/h11-14,19-20,35-36H,7-10,15-18H2,1-6H3/b21-13-,22-14-,23-11-,24-12-

InChI Key

FFUHECWLQYKEQO-SISZSTKXSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Anisole
Alkyl aryl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.00043 g/L	ALOGPS
logP	7.2	ALOGPS
logP	8.68	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	8.85	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	161.45 m³·mol⁻¹	ChemAxon
Polarizability	61.1 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-0002-0000930000-dfb667dc83a959ef5702	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0006-2000119000-3f77e2f30009be79c9c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000190000-1bc294b5c275d375165d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-1131950000-b12cde491b2243a023ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006t-4120900000-9f845cd0090830719eeb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000090000-a7bf61e23434d5af3f3f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0080390000-bbd94c68c99ce1d43d96	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-0090300000-32fa42f318088f416be2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000090000-0500301324d8faace840	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000090000-0500301324d8faace840	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01p2-0130910000-3b39955c3731cf418f43	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000090000-c92c636f5c6d201a95ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03e9-0000890000-905f6fa96bff09406ef4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03xr-0160960000-41d36ceda26412d0d72e	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0039150

FooDB ID

FDB018670

Phenol Explorer ID

Not Available

KNApSAcK ID

C00056560

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

30777331

ChEBI ID

176200

PubChem Compound ID

131752564

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Flavidulol C (CHEM032483)

Structure for CHEM032483: Flavidulol C