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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:29:59 UTC
Update Date2022-03-07 02:55:40 UTC
HMDB IDHMDB0038220
Secondary Accession Numbers
  • HMDB38220
Metabolite Identification
Common NameFast green FCF
DescriptionFDA permitted food colourant used in beverages, desserts, candies, baking goods, dairy products and maraschino cherries Fast Green FCF, also called Food green 3, FD&C Green No. 3, Green 1724, Solid Green FCF, and C.I. 42053, is a sea green triarylmethane food dye. Its E number is E143.
Structure
Data?1563863159
Synonyms
ValueSource
Aizen FOOD green no. 3HMDB
C.I. 42053HMDB
C.I. FOOD green 3HMDB
C.I. FOOD green 3, disodium saltHMDB
FD & C green no. 3HMDB
FD And C green no. 3HMDB
FD&C green no. 3HMDB
FOOD Green 3HMDB
FOOD Green no. 3HMDB
N-Ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](4-hydroxy-2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfobenzenemethanaminium hydroxide inner salt, 9ciHMDB
Solid green FCFHMDB
Zelen potravinarska 3HMDB
Zelen stala FCFHMDB
3-({[4-({3-[dihydroxy(oxo)-λ⁶-sulfanylidene]-4-oxocyclohexa-1,5-dien-1-yl}(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)methylidene)cyclohexa-2,5-dien-1-ylidene](ethyl)azaniumyl}methyl)benzene-1-sulfonic acidGenerator
3-({[4-({3-[dihydroxy(oxo)-λ⁶-sulphanylidene]-4-oxocyclohexa-1,5-dien-1-yl}(4-{ethyl[(3-sulphophenyl)methyl]amino}phenyl)methylidene)cyclohexa-2,5-dien-1-ylidene](ethyl)azaniumyl}methyl)benzene-1-sulphonateGenerator
3-({[4-({3-[dihydroxy(oxo)-λ⁶-sulphanylidene]-4-oxocyclohexa-1,5-dien-1-yl}(4-{ethyl[(3-sulphophenyl)methyl]amino}phenyl)methylidene)cyclohexa-2,5-dien-1-ylidene](ethyl)azaniumyl}methyl)benzene-1-sulphonic acidGenerator
Chemical FormulaC37H36N2O10S3
Average Molecular Weight764.884
Monoisotopic Molecular Weight764.153207452
IUPAC Name3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-hydroxy-3-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene})azaniumyl]methyl}benzene-1-sulfonate
Traditional Name3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-hydroxy-3-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene})ammonio]methyl}benzenesulfonate
CAS Registry Number2353-45-9
SMILES
CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC(=C(O)C=C1)S(O)(=O)=O)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O
InChI Identifier
InChI=1S/C37H36N2O10S3/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)31-16-11-28(12-17-31)37(30-15-20-35(40)36(23-30)52(47,48)49)29-13-18-32(19-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49)
InChI KeyMNEJSIQJOSRAAA-UHFFFAOYSA-N
Chemical Taxonomy
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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylmethylamines
Direct ParentPhenylbenzamines
Alternative Parents
Substituents
  • Phenylbenzamine
  • Diphenylmethane
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Benzenesulfonyl group
  • Tertiary aliphatic/aromatic amine
  • Dialkylarylamine
  • Aniline or substituted anilines
  • Benzylamine
  • Aralkylamine
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Azomethine
  • Secondary ketimine
  • Sulfonyl
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Tertiary amine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Amine
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point290 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility136.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-5.420The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00048 g/LALOGPS
logP0.41ALOGPS
logP2.97ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)3.53ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area192.42 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity223.02 m³·mol⁻¹ChemAxon
Polarizability78.9 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+263.16530932474
DeepCCS[M-H]-261.28530932474
DeepCCS[M-2H]-295.18630932474
DeepCCS[M+Na]+269.01930932474
AllCCS[M+H]+265.632859911
AllCCS[M+H-H2O]+265.132859911
AllCCS[M+NH4]+265.932859911
AllCCS[M+Na]+266.032859911
AllCCS[M-H]-241.932859911
AllCCS[M+Na-2H]-245.332859911
AllCCS[M+HCOO]-249.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Fast green FCFCCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC(=C(O)C=C1)S(O)(=O)=O)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O10828.9Standard polar33892256
Fast green FCFCCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC(=C(O)C=C1)S(O)(=O)=O)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O4117.6Standard non polar33892256
Fast green FCFCCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC(=C(O)C=C1)S(O)(=O)=O)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O6879.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Fast green FCF GC-MS (Non-derivatized) - 70eV, Positivesplash10-007p-4400048900-2a0b377a244f426043752017-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fast green FCF GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fast green FCF GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fast green FCF GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fast green FCF GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fast green FCF GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fast green FCF GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fast green FCF 10V, Positive-QTOFsplash10-014i-0000001900-6cce1074692231b166212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fast green FCF 20V, Positive-QTOFsplash10-014i-0000004900-1d0c3efc282014e7b1542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fast green FCF 40V, Positive-QTOFsplash10-05mp-1010092000-aadcf847abea612216e22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fast green FCF 10V, Negative-QTOFsplash10-03di-0000000900-eb3a62ffaa0a9eb7d3162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fast green FCF 20V, Negative-QTOFsplash10-03di-1000000900-eab8a71b39d9d909735d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fast green FCF 40V, Negative-QTOFsplash10-001i-9000003200-4552ca36d4f571e8d6532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fast green FCF 10V, Negative-QTOFsplash10-03di-0000000900-4105248b4b31315b270c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fast green FCF 20V, Negative-QTOFsplash10-0a4i-0000002900-1444299cffab2015d01c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fast green FCF 40V, Negative-QTOFsplash10-0pc0-2100019400-3be92d8a1e2c1701d94f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fast green FCF 10V, Positive-QTOFsplash10-014j-0000012900-faaf95e7d7947d437cf02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fast green FCF 20V, Positive-QTOFsplash10-0536-2000029200-e7b442b13214b42204f72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fast green FCF 40V, Positive-QTOFsplash10-0a59-0401039200-6ae09df02c7aeb43f5302021-09-25Wishart 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 IDFDB017463
KNApSAcK IDNot Available
Chemspider ID2645075
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFast Green FCF
METLIN IDNot Available
PubChem Compound3400691
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1246791
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.. .