Showing Compound Erioglaucine A (FDB015727)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:01 UTC

Update date

2017-04-03 04:55:52 UTC

Primary ID

FDB015727

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Erioglaucine A

Description

Erioglaucine 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 Number

7664-41-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
Acid blue 9	MeSH
Alphazurine	HMDB
Blue 4	MeSH
Blue no. 1	MeSH
Brilliant blue	MeSH
Brilliant blue 9	HMDB
Brilliant blue al (3:1) salt	MeSH
Brilliant blue diammonium salt	MeSH
Brilliant blue dipotassium salt	MeSH
Brilliant blue FCF	MeSH

Showing 1 to 10 of 37 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.00037 g/L	ALOGPS
logP	-0.1	ALOGPS
logP	2.65	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	169.36 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	222.17 m³·mol⁻¹	ChemAxon
Polarizability	77.26 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C37H37N2O9S3

IUPAC name

N-ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(2-sulfophenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium

InChI Identifier

InChI=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 Key

CTRXDTYTAAKVSM-UHFFFAOYSA-O

Isomeric SMILES

CCN(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 Weight

749.893

Monoisotopic Molecular Weight

749.166117862

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylbenzamines

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 Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 59.26%; H 4.97%; N 3.74%; O 19.20%; S 12.83%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Erioglaucine A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01e9-1200049800-970da46445403245c932	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000900-dc38047e5e35cc12124c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ufr-0000001900-d7bfe9cc9fa8af850a9c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056c-0010009100-165b8e68a6a272cdeefd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000000900-1c71721c640f375427fe	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0000000900-2d163ad5e595ae63db02	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003r-9000011300-d021eb5957c78326e38e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01bm-0000075900-ddeff1a203269ed37861	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014u-2000069200-d4744183f11b108dd0f1	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001c-0400179100-995b0c178c6211d92430	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

16603

ChEMBL ID

CHEMBL3305988

KEGG Compound ID

Not Available

Pubchem Compound ID

17560

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36785

CRC / DFC (Dictionary of Food Compounds) ID

KGS88-L:KGS88-L

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Erioglaucine A (FDB015727)

Structure for FDB015727 (Erioglaucine A)