Np mrd loader

Record Information
Version2.0
Created at2024-09-11 13:46:43 UTC
Updated at2024-09-11 13:46:44 UTC
NP-MRD IDNP0338087
Secondary Accession NumbersNone
Natural Product Identification
Common NameAmaranth
DescriptionAmaranth, also known as bordeaux S or c.I. 16185, 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. 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. Its seeds are a good source of protein. 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. Amaranth is an extremely weak basic (essentially neutral) compound (based on its pKa). Several species are raised for amaranth "grain" in Asia and the Americas. Approximately 60 species are recognized, with inflorescences and foliage ranging from purple and red to green or gold. It is used in food colouring, banned by FDA for use in food, drugs and cosmetics. Catkin-like cymes of densely packed flowers are borne in summer or autumn. 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.
Structure
Thumb
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 Mass538.5280 Da
Monoisotopic Mass537.98106 Da
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
CAS Registry NumberNot Available
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
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 KeyIRPXADUBAQAOKL-QURGRASLSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032885
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010867
KNApSAcK IDNot Available
Chemspider ID11200994
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAmaranth
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available