Suillusin (CHEM030881)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:14:08 UTC
Update Date2016-11-09 01:19:09 UTC
Accession NumberCHEM030881
Identification
Common NameSuillusin
ClassSmall Molecule
DescriptionSuillusin is found in mushrooms. Suillusin is isolated from the mushroom Suillus granulatus (granulated bolete).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
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 acidHMDB
SuillusinMeSH
Chemical FormulaC19H14O8
Average Molecular Mass370.310 g/mol
Monoisotopic Mass370.069 g/mol
CAS Registry NumberNot Available
IUPAC Namemethyl 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 Namemethyl 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
SMILESCOC(=O)C12OC3=CC=C(O)C=C3C1C(=O)C(O)=C2C1=CC=C(O)C(O)=C1
InChI IdentifierInChI=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 KeyMWJUVQKVZFIANK-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassCoumarans
Sub ClassNot Available
Direct ParentCoumarans
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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.2 g/LALOGPS
logP2.22ALOGPS
logP1.94ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)7.45ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area133.52 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity92.15 m³·mol⁻¹ChemAxon
Polarizability35.37 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0w90-0905000000-80108ed4fec783a0b135Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-0ufu-2119065000-eabfee72db8fbbe0af16Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0309000000-a9ba31ecfed1e47b1eacSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0619000000-8e06defb5b2239bc1c1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-5910000000-66a5e658d4251c8104c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-9a7b88ab8a6cd99e69a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02t9-0129000000-25172a5a936693fa4ba8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1984000000-d9a51021a5b5cf6658caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-cd46536870899decd8e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03xr-0009000000-0b23e1488ce52665027eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01b9-0819000000-d289f46f0c01d09e027fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0229-0009000000-f5d7560469c3822c7256Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0109000000-fd4590c5873158ee8763Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0912000000-4a7f274b777721095139Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0037371
FooDB IDFDB016404
Phenol Explorer IDNot Available
KNApSAcK IDC00046441
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8492526
ChEBI IDNot Available
PubChem Compound ID131752178
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.