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Showing Compound Laccarin (FDB021391)

Record Information
Version1.0
Creation date2010-04-08 22:15:40 UTC
Update date2019-11-26 03:20:19 UTC
Primary IDFDB021391
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameLaccarin
DescriptionLaccarin belongs to the class of organic compounds known as pyrrolopyridines. Pyrrolopyridines are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. Laccarin has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make laccarin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Laccarin.
CAS Number175669-28-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility1.99 g/LALOGPS
logP0.18ALOGPS
logP-0.55ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)12.19ChemAxon
pKa (Strongest Basic)0.69ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.2 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity52.83 m³·mol⁻¹ChemAxon
Polarizability20.23 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H14N2O2
IUPAC name3-acetyl-7-methyl-1H,2H,4H,5H,6H,7H,7aH-pyrrolo[3,2-b]pyridin-2-one
InChI IdentifierInChI=1S/C10H14N2O2/c1-5-3-4-11-9-7(6(2)13)10(14)12-8(5)9/h5,8,11H,3-4H2,1-2H3,(H,12,14)
InChI KeyDAMBAJDWLIFTNW-UHFFFAOYSA-N
Isomeric SMILESCC1CCNC2=C(C(C)=O)C(=O)NC12
Average Molecular Weight194.2304
Monoisotopic Molecular Weight194.105527702
Classification
Description Belongs to the class of organic compounds known as pyrrolopyridines. Pyrrolopyridines are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolopyridines
Sub ClassNot Available
Direct ParentPyrrolopyridines
Alternative Parents
Substituents
  • Pyrrolopyridine
  • Piperidine
  • Pyridine
  • Pyrroline
  • Vinylogous amide
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Ketone
  • Lactam
  • Azacycle
  • Secondary amine
  • Carboxylic acid derivative
  • Secondary aliphatic amine
  • Enamine
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Carbonyl group
  • Amine
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSLaccarin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0296-3900000000-b8b1c4f15c372966eb3cSpectrum
Predicted GC-MSLaccarin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-0d32a098c82b5add817f2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udj-0900000000-f3a37b2b69bf3d7c51a52015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-9600000000-788b6ba64a925ab29ea42015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udl-0900000000-131902d2fe274fc4e2fc2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2900000000-25acaa9e00e5f329606f2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-2900000000-a6f2d6244ac954184dc02015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-a403fa4aa2b3b838a2822021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-ab362df3243a309c0d6e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-4900000000-01de7c77ce2125c64c992021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-b0c0916f72d8080bf1f22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-bbade47fc092a1ae81692021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00l6-9400000000-2bb4cbbb8c84e15cac552021-09-22View Spectrum
NMRNot Available
ChemSpider ID24604766
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID25263054
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41440
CRC / DFC (Dictionary of Food Compounds) IDNSF20-L:NSF20-L
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference