Showing Compound Amaranth (FDB010867)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:20 UTC

Update date

2018-05-28 23:29:02 UTC

Primary ID

FDB010867

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Amaranth

Description

Amaranth belongs to the class of organic compounds known as 1,1'-azonaphthalenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to the 1-position of a naphthalene ring system. Naphthalene is a compound made up of two fused benzene rings. Based on a literature review a significant number of articles have been published on Amaranth.

CAS Number

642-59-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
3-Hydroxy-4-[(4-sulfO-1-naphthalenyl)azo]-2,7-naphthalenedisulfonic acid, 9ci	HMDB
3-Hydroxy-4-[(4-sulfo-1-naphthalenyl)azo]-2,7-naphthalenedisulfonic acid, 9CI	db_source
3-Hydroxy-4-[(e)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate	Generator
3-Hydroxy-4-[(e)-2-(4-sulphonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulphonate	Generator
3-Hydroxy-4-[(e)-2-(4-sulphonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulphonic acid	Generator
Amaranth R	HMDB
Amaranth S	HMDB
Azorubine S	db_source
Bordeaux S	HMDB
C.I. 16185	HMDB

Showing 1 to 10 of 18 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.028 g/L	ALOGPS
logP	-0.98	ALOGPS
logP	-2	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-3.4	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	208.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	127.13 m³·mol⁻¹	ChemAxon
Polarizability	50.11 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C20H14N2O10S3

IUPAC name

3-hydroxy-4-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonic acid

InChI Identifier

InChI=1S/C20H14N2O10S3/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)/b22-21+

InChI Key

IRPXADUBAQAOKL-QURGRASLSA-N

Isomeric SMILES

OC1=C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)C2=CC=C(C=C2C=C1S(O)(=O)=O)S(O)(=O)=O

Average Molecular Weight

538.528

Monoisotopic Molecular Weight

537.981056748

Classification

Description

Belongs to the class of organic compounds known as 1,1'-azonaphthalenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to the 1-position of a naphthalene ring system. Naphthalene is a compound made up of two fused benzene rings.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

1,1'-azonaphthalene
2-naphthalene sulfonate
1-naphthalene sulfonate
Naphthalene sulfonic acid or derivatives
2-naphthalene sulfonic acid or derivatives
1-naphthalene sulfonic acid or derivatives
Naphthalene sulfonate
2-naphthol
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Azo compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Industrial application:

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 44.61%; H 2.62%; N 5.20%; O 29.71%; S 17.86%	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	Amaranth, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0abi-0192630000-17f8c82f944218592e21	Spectrum
Predicted GC-MS	Amaranth, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-2042290000-c59bda7f4f73b9457925	Spectrum
Predicted GC-MS	Amaranth, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Amaranth, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Amaranth, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Amaranth, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Amaranth, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Amaranth, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Amaranth, TBDMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Amaranth, "Amaranth,1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0079-0001290000-fbbc131a46401e4108f4	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0012930000-cacb2a64c53048caa40f	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-0559300000-ab882aef588e6ea8469a	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0022190000-55bdfbe7499b6f9aaedb	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05tr-3175970000-5f0ee5004f2a80420e27	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0083-2391000000-7fa0c11859c7fb4f2e54	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0079-0000190000-7791a626e1be6e9c5314	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0197480000-067a19802072fc2b8ca6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a70-0984100000-d9584389f4100a51b72e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1000090000-230ab5e60e5c5329084f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001r-7000190000-ec01f9ffc1ebfadb5f46	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0059-8439200000-18da63d7dbf8ef27a976	2021-09-22	View Spectrum