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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:05:56 UTC
Update Date2021-10-13 06:32:25 UTC
HMDB IDHMDB0033383
Secondary Accession Numbers
  • HMDB33383
Metabolite Identification
Common NameC.I. Food Red 1
DescriptionC.I. Food Red 1 belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. Based on a literature review very few articles have been published on C.I. Food Red 1.
Structure
Data?1563862397
Synonyms
ValueSource
3-[(2,4-Dimethyl-5-sulfophenyl)azo]-4-hydroxy-1-naphthalenesulfonic acid, 9ciHMDB
C.I. 14700HMDB
FD And C red no. 4HMDB
Ponceau red SXHMDB
Ponceau SXHMDB
3-[(e)-2-(2,4-Dimethyl-5-sulfophenyl)diazen-1-yl]-4-hydroxynaphthalene-1-sulfonateGenerator
3-[(e)-2-(2,4-Dimethyl-5-sulphophenyl)diazen-1-yl]-4-hydroxynaphthalene-1-sulphonateGenerator
3-[(e)-2-(2,4-Dimethyl-5-sulphophenyl)diazen-1-yl]-4-hydroxynaphthalene-1-sulphonic acidGenerator
Chemical FormulaC18H16N2O7S2
Average Molecular Weight436.459
Monoisotopic Molecular Weight436.039892256
IUPAC Name3-[(E)-2-(2,4-dimethyl-5-sulfophenyl)diazen-1-yl]-4-hydroxynaphthalene-1-sulfonic acid
Traditional Name3-[(E)-2-(2,4-dimethyl-5-sulfophenyl)diazen-1-yl]-4-hydroxynaphthalene-1-sulfonic acid
CAS Registry Number4548-53-2
SMILES
CC1=CC(C)=C(C=C1\N=N\C1=C(O)C2=CC=CC=C2C(=C1)S(O)(=O)=O)S(O)(=O)=O
InChI Identifier
InChI=1S/C18H16N2O7S2/c1-10-7-11(2)16(28(22,23)24)8-14(10)19-20-15-9-17(29(25,26)27)12-5-3-4-6-13(12)18(15)21/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+
InChI KeyDZCOAQKTFAIFRV-FMQUCBEESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalene sulfonic acids and derivatives
Direct Parent1-naphthalene sulfonates
Alternative Parents
Substituents
  • 1-naphthalene sulfonic acid or derivatives
  • 1-naphthalene sulfonate
  • P-methylbenzenesulfonate
  • 1-naphthol
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Benzenesulfonyl group
  • Xylene
  • M-xylene
  • Monocyclic benzene moiety
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Azo compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1580 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.772 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.02 g/LALOGPS
logP10(-0.38) g/LALOGPS
logP10(0.5) g/LChemAxon
logS10(-4.3) g/LALOGPS
pKa (Strongest Acidic)-3.1ChemAxon
pKa (Strongest Basic)-0.027ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area153.69 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity110.14 m³·mol⁻¹ChemAxon
Polarizability42.37 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+192.07930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
C.I. Food Red 1CC1=CC(C)=C(C=C1\N=N\C1=C(O)C2=CC=CC=C2C(=C1)S(O)(=O)=O)S(O)(=O)=O5973.5Standard polar33892256
C.I. Food Red 1CC1=CC(C)=C(C=C1\N=N\C1=C(O)C2=CC=CC=C2C(=C1)S(O)(=O)=O)S(O)(=O)=O2673.9Standard non polar33892256
C.I. Food Red 1CC1=CC(C)=C(C=C1\N=N\C1=C(O)C2=CC=CC=C2C(=C1)S(O)(=O)=O)S(O)(=O)=O4006.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
C.I. Food Red 1,1TMS,isomer #1CC1=CC(C)=C(S(=O)(=O)O)C=C1/N=N/C1=CC(S(=O)(=O)O)=C2C=CC=CC2=C1O[Si](C)(C)C3972.3Semi standard non polar33892256
C.I. Food Red 1,1TMS,isomer #2CC1=CC(C)=C(S(=O)(=O)O)C=C1/N=N/C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C=CC=CC2=C1O3826.2Semi standard non polar33892256
C.I. Food Red 1,1TMS,isomer #3CC1=CC(C)=C(S(=O)(=O)O[Si](C)(C)C)C=C1/N=N/C1=CC(S(=O)(=O)O)=C2C=CC=CC2=C1O3811.9Semi standard non polar33892256
C.I. Food Red 1,2TMS,isomer #1CC1=CC(C)=C(S(=O)(=O)O[Si](C)(C)C)C=C1/N=N/C1=CC(S(=O)(=O)O)=C2C=CC=CC2=C1O[Si](C)(C)C3782.6Semi standard non polar33892256
C.I. Food Red 1,2TMS,isomer #1CC1=CC(C)=C(S(=O)(=O)O[Si](C)(C)C)C=C1/N=N/C1=CC(S(=O)(=O)O)=C2C=CC=CC2=C1O[Si](C)(C)C3763.4Standard non polar33892256
C.I. Food Red 1,2TMS,isomer #2CC1=CC(C)=C(S(=O)(=O)O)C=C1/N=N/C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C=CC=CC2=C1O[Si](C)(C)C3795.4Semi standard non polar33892256
C.I. Food Red 1,2TMS,isomer #2CC1=CC(C)=C(S(=O)(=O)O)C=C1/N=N/C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C=CC=CC2=C1O[Si](C)(C)C3798.2Standard non polar33892256
C.I. Food Red 1,2TMS,isomer #3CC1=CC(C)=C(S(=O)(=O)O[Si](C)(C)C)C=C1/N=N/C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C=CC=CC2=C1O3622.0Semi standard non polar33892256
C.I. Food Red 1,2TMS,isomer #3CC1=CC(C)=C(S(=O)(=O)O[Si](C)(C)C)C=C1/N=N/C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C=CC=CC2=C1O3766.5Standard non polar33892256
C.I. Food Red 1,3TMS,isomer #1CC1=CC(C)=C(S(=O)(=O)O[Si](C)(C)C)C=C1/N=N/C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C=CC=CC2=C1O[Si](C)(C)C3665.1Semi standard non polar33892256
C.I. Food Red 1,3TMS,isomer #1CC1=CC(C)=C(S(=O)(=O)O[Si](C)(C)C)C=C1/N=N/C1=CC(S(=O)(=O)O[Si](C)(C)C)=C2C=CC=CC2=C1O[Si](C)(C)C3883.6Standard non polar33892256
C.I. Food Red 1,1TBDMS,isomer #1CC1=CC(C)=C(S(=O)(=O)O)C=C1/N=N/C1=CC(S(=O)(=O)O)=C2C=CC=CC2=C1O[Si](C)(C)C(C)(C)C4238.5Semi standard non polar33892256
C.I. Food Red 1,1TBDMS,isomer #2CC1=CC(C)=C(S(=O)(=O)O)C=C1/N=N/C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1O4083.5Semi standard non polar33892256
C.I. Food Red 1,1TBDMS,isomer #3CC1=CC(C)=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1/N=N/C1=CC(S(=O)(=O)O)=C2C=CC=CC2=C1O4073.4Semi standard non polar33892256
C.I. Food Red 1,2TBDMS,isomer #1CC1=CC(C)=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1/N=N/C1=CC(S(=O)(=O)O)=C2C=CC=CC2=C1O[Si](C)(C)C(C)(C)C4264.3Semi standard non polar33892256
C.I. Food Red 1,2TBDMS,isomer #1CC1=CC(C)=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1/N=N/C1=CC(S(=O)(=O)O)=C2C=CC=CC2=C1O[Si](C)(C)C(C)(C)C4265.5Standard non polar33892256
C.I. Food Red 1,2TBDMS,isomer #2CC1=CC(C)=C(S(=O)(=O)O)C=C1/N=N/C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1O[Si](C)(C)C(C)(C)C4271.7Semi standard non polar33892256
C.I. Food Red 1,2TBDMS,isomer #2CC1=CC(C)=C(S(=O)(=O)O)C=C1/N=N/C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1O[Si](C)(C)C(C)(C)C4314.5Standard non polar33892256
C.I. Food Red 1,2TBDMS,isomer #3CC1=CC(C)=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1/N=N/C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1O4122.8Semi standard non polar33892256
C.I. Food Red 1,2TBDMS,isomer #3CC1=CC(C)=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1/N=N/C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1O4317.9Standard non polar33892256
C.I. Food Red 1,3TBDMS,isomer #1CC1=CC(C)=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1/N=N/C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1O[Si](C)(C)C(C)(C)C4328.6Semi standard non polar33892256
C.I. Food Red 1,3TBDMS,isomer #1CC1=CC(C)=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1/N=N/C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=C1O[Si](C)(C)C(C)(C)C4676.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - C.I. Food Red 1 GC-MS (Non-derivatized) - 70eV, Positivesplash10-1000-1965100000-6ea7b90ee67a8ec64c512017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - C.I. Food Red 1 GC-MS (1 TMS) - 70eV, Positivesplash10-01dm-5972700000-271d5985f631b7b2d71e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - C.I. Food Red 1 GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - C.I. Food Red 1 GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Food Red 1 10V, Positive-QTOFsplash10-000i-0021900000-2782adde4275eb5124f62016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Food Red 1 20V, Positive-QTOFsplash10-0a4r-0359600000-c35ff57eb1c359c0b0562016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Food Red 1 40V, Positive-QTOFsplash10-0fb9-3493000000-1a9d9c571a9edf9f60772016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Food Red 1 10V, Negative-QTOFsplash10-000i-0221900000-0265e02697854cc3b3392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Food Red 1 20V, Negative-QTOFsplash10-052s-2935500000-26df43782db20d8731622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Food Red 1 40V, Negative-QTOFsplash10-067s-2930000000-60d2a0b4ed8f5b68920a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Food Red 1 10V, Negative-QTOFsplash10-000i-0000900000-f47089757c504da393f42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Food Red 1 20V, Negative-QTOFsplash10-0019-2001900000-fb140f37a690b0d1461b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Food Red 1 40V, Negative-QTOFsplash10-001i-9272100000-cacfc6b7a7a445b007932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Food Red 1 10V, Positive-QTOFsplash10-000i-0000900000-1a904ebffdf2511447a02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Food Red 1 20V, Positive-QTOFsplash10-052r-0139500000-871b63c442046af4b87b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Food Red 1 40V, Positive-QTOFsplash10-00di-2392000000-aee2dde4034c063ac0aa2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011413
KNApSAcK IDNot Available
Chemspider ID11606096
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1300041
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .