ContaminantDB: Suillusin

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:14:08 UTC

Update Date

2016-11-09 01:19:09 UTC

Accession Number

CHEM030881

Identification

Common Name

Suillusin

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Methyl 5-(3,4-dihydroxyphenyl)-4,11-dihydroxy-3-oxo-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(8),4,9,11-tetraene-6-carboxylic acid	Generator
Suillusin	MeSH

Chemical Formula

C₁₉H₁₄O₈

Average Molecular Mass

370.310 g/mol

Monoisotopic Mass

370.069 g/mol

CAS Registry Number

Not Available

IUPAC Name

methyl 5-(3,4-dihydroxyphenyl)-4,11-dihydroxy-3-oxo-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),4,8,10-tetraene-6-carboxylate

Traditional Name

methyl 5-(3,4-dihydroxyphenyl)-4,11-dihydroxy-3-oxo-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),4,8,10-tetraene-6-carboxylate

SMILES

COC(=O)C12OC3=CC=C(O)C=C3C1C(=O)C(O)=C2C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C19H14O8/c1-26-18(25)19-14(8-2-4-11(21)12(22)6-8)16(23)17(24)15(19)10-7-9(20)3-5-13(10)27-19/h2-7,15,20-23H,1H3

InChI Key

MWJUVQKVZFIANK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Coumarans

Sub Class

Not Available

Direct Parent

Coumarans

Alternative Parents

Substituents

Coumaran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Methyl ester
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Ether
Enol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
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	0.2 g/L	ALOGPS
logP	2.22	ALOGPS
logP	1.94	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	7.45	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.15 m³·mol⁻¹	ChemAxon
Polarizability	35.37 Å³	ChemAxon
Number of Rings	4	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	splash10-0w90-0905000000-80108ed4fec783a0b135	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-0ufu-2119065000-eabfee72db8fbbe0af16	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	splash10-00di-0309000000-a9ba31ecfed1e47b1eac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0619000000-8e06defb5b2239bc1c1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-5910000000-66a5e658d4251c8104c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-9a7b88ab8a6cd99e69a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02t9-0129000000-25172a5a936693fa4ba8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-1984000000-d9a51021a5b5cf6658ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-cd46536870899decd8e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03xr-0009000000-0b23e1488ce52665027e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01b9-0819000000-d289f46f0c01d09e027f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0229-0009000000-f5d7560469c3822c7256	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0109000000-fd4590c5873158ee8763	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0912000000-4a7f274b777721095139	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

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

C00046441

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

8492526

ChEBI ID

Not Available

PubChem Compound ID

10317061

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Suillusin (CHEM030881)

Structure for CHEM030881: Suillusin