Record Information
Version1.0
Creation date2010-04-08 22:12:01 UTC
Update date2017-04-03 04:55:52 UTC
Primary IDFDB015727
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameErioglaucine A
DescriptionErioglaucine A belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine. Based on a literature review a small amount of articles have been published on Erioglaucine A.
CAS Number7664-41-7
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.00037 g/LALOGPS
logP-0.1ALOGPS
logP2.65ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)3.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area169.36 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity222.17 m³·mol⁻¹ChemAxon
Polarizability77.26 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC37H37N2O9S3
IUPAC nameN-ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(2-sulfophenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium
InChI IdentifierInChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1
InChI KeyCTRXDTYTAAKVSM-UHFFFAOYSA-O
Isomeric SMILESCCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=CC=C1S(O)(=O)=O
Average Molecular Weight749.893
Monoisotopic Molecular Weight749.166117862
Classification
Description Belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylmethylamines
Direct ParentPhenylbenzamines
Alternative Parents
Substituents
  • Phenylbenzamine
  • Diphenylmethane
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Benzenesulfonyl group
  • Tertiary aliphatic/aromatic amine
  • Benzylamine
  • Dialkylarylamine
  • Aniline or substituted anilines
  • Aralkylamine
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid
  • Azomethine
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Secondary ketimine
  • Tertiary amine
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic cation
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSErioglaucine A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01e9-1200049800-970da46445403245c932Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000900-dc38047e5e35cc12124c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ufr-0000001900-d7bfe9cc9fa8af850a9c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056c-0010009100-165b8e68a6a272cdeefd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000000900-1c71721c640f375427fe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000000900-2d163ad5e595ae63db022016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003r-9000011300-d021eb5957c78326e38e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01bm-0000075900-ddeff1a203269ed378612021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014u-2000069200-d4744183f11b108dd0f12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001c-0400179100-995b0c178c6211d924302021-09-24View Spectrum
NMRNot Available
ChemSpider ID16603
ChEMBL IDCHEMBL3305988
KEGG Compound IDNot Available
Pubchem Compound ID17560
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36785
CRC / DFC (Dictionary of Food Compounds) IDKGS88-L:KGS88-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