Amaranth (CHEM027194)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:33:52 UTC
Update Date2016-11-09 01:18:24 UTC
Accession NumberCHEM027194
Identification
Common NameAmaranth
ClassSmall Molecule
DescriptionAmaranthus, collectively known as amaranth, is a cosmopolitan genus of annual or short-lived perennial plants. Catkin-like cymes of densely packed flowers are borne in summer or autumn. Approximately 60 species are recognized, with inflorescences and foliage ranging from purple and red to green or gold. Members of this genus share many characteristics and uses with members of the closely related genus Celosia. Several species are raised for amaranth "grain" in Asia and the Americas. Its seeds are a good source of protein. Compared to other grains, amaranth is unusually rich in the essential amino acid lysine. Common grains such as wheat and corn are comparatively rich in amino acids that amaranth lacks; thus, amaranth and other grains can complement each other.Cooked amaranth leaves are a good source of vitamin A, vitamin C, and folate; they are also a complementing source of other vitamins such as thiamine, niacin, and riboflavin, plus some dietary minerals including calcium, iron, potassium, zinc, copper, and manganese. Cooked amaranth grains are a complementing source of thiamine, niacin, riboflavin, and folate, and dietary minerals including calcium, iron, magnesium, phosphorus, zinc, copper, and manganese - comparable to common grains such as wheat germ, oats and others.Amaranth may be a promising source of protein to those who are gluten sensitive, because unlike the protein found in grains such as wheat and rye, its protein does not contain gluten. According to a 2007 report, amaranth compares well in nutrient content with gluten-free vegetarian options such as buckwheat, corn, millet, wild rice, oats and quinoa. (Wikipedia).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-Hydroxy-4-[(4-sulfO-1-naphthalenyl)azo]-2,7-naphthalenedisulfonic acid, 9ciHMDB
Amaranth RHMDB
Amaranth SHMDB
Bordeaux SHMDB
C.I. 16185HMDB
C.I. acid red 27, 8ciHMDB
C.I. FOOD red 9HMDB
e123HMDB
FD And C red no. 2HMDB
3-Hydroxy-4-[(e)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonateGenerator
3-Hydroxy-4-[(e)-2-(4-sulphonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulphonateGenerator
3-Hydroxy-4-[(e)-2-(4-sulphonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulphonic acidGenerator
Chemical FormulaC20H14N2O10S3
Average Molecular Mass538.528 g/mol
Monoisotopic Mass537.981 g/mol
CAS Registry Number642-59-1
IUPAC Name3-hydroxy-4-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonic acid
Traditional Name3-hydroxy-4-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonic acid
SMILESOC1=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
InChI IdentifierInChI=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 KeyIRPXADUBAQAOKL-QURGRASLSA-N
Chemical Taxonomy
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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub Class1,1'-azonaphthalenes
Direct Parent1,1'-azonaphthalenes
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 FrameworkAromatic homopolycyclic 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 Solubility0.028 g/LALOGPS
logP-0.98ALOGPS
logP-2ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)-3.4ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area208.06 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity127.13 m³·mol⁻¹ChemAxon
Polarizability50.11 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0abi-0192630000-17f8c82f944218592e21Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-2042290000-c59bda7f4f73b9457925Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("Amaranth,1TMS,#1" TMS) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-0001290000-fbbc131a46401e4108f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0012930000-cacb2a64c53048caa40fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-0559300000-ab882aef588e6ea8469aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0022190000-55bdfbe7499b6f9aaedbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05tr-3175970000-5f0ee5004f2a80420e27Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0083-2391000000-7fa0c11859c7fb4f2e54Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-0000190000-7791a626e1be6e9c5314Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0197480000-067a19802072fc2b8ca6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a70-0984100000-d9584389f4100a51b72eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1000090000-230ab5e60e5c5329084fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001r-7000190000-ec01f9ffc1ebfadb5f46Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0059-8439200000-18da63d7dbf8ef27a976Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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 IDHMDB0032885
FooDB IDFDB010867
Phenol Explorer IDNot Available
KNApSAcK IDC00000356
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkAmaranth
Chemspider ID11200994
ChEBI IDNot Available
PubChem Compound IDNot Available
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.