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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:05:59 UTC
Update Date2019-07-23 06:24:56 UTC
HMDB IDHMDB0037841
Secondary Accession Numbers
  • HMDB37841
Metabolite Identification
Common NameN-(1-Deoxy-1-fructosyl)methionine
DescriptionN-(1-Deoxy-1-fructosyl)methionine belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-(1-Deoxy-1-fructosyl)methionine is a very strong basic compound (based on its pKa). Fructose aminoacids are naturally occurring compounds derived from D-fructose and L-aminoacids.
Structure
Data?1563863096
Synonyms
ValueSource
1-[[1-Carboxy-3-(methylthio)propyl]amino]-1-deoxyfructose, 9ciHMDB
(2S)-4-(Methylsulfanyl)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)butanoateGenerator
(2S)-4-(Methylsulphanyl)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)butanoateGenerator
(2S)-4-(Methylsulphanyl)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)butanoic acidGenerator
1-[[1-Carboxy-2-(1H-imidazol-4-yl)ethyl]amino]-1-deoxyfructose, 9ciHMDB
4-[(2-Hydroxy-1-naphthalenyl)azo]benzenesulfonateGenerator
4-[(2-Hydroxy-1-naphthalenyl)azo]benzenesulphonateGenerator
4-[(2-Hydroxy-1-naphthalenyl)azo]benzenesulphonic acidGenerator
1-(4-Sulfophenylazo)-2-naphtholHMDB
4-((2-Hydroxy-1-naphthyl)azo)benzenesulphonic acidHMDB
Acid orange 7HMDB
Acid orange aHMDB
Acid orange IIHMDB
C.I. 15510 acid orange 7HMDB
C.I. 15510 pigment orange 17HMDB
DFC Orange 4HMDB
Mandarin gHMDB
Orange IIHMDB
Tropaeolin oooHMDB
Wool orange aHMDB
4-[(2-Hydroxy-1-naphthalenyl)azo]benzenesulfonateGenerator
4-[(2-Hydroxy-1-naphthalenyl)azo]benzenesulphonateGenerator
4-[(2-Hydroxy-1-naphthalenyl)azo]benzenesulphonic acidGenerator
1-(4-Sulfophenylazo)-2-naphtholHMDB
4-((2-Hydroxy-1-naphthyl)azo)benzenesulphonic acidHMDB
Acid orange 7HMDB
Acid orange aHMDB
Acid orange IIHMDB
C.I. 15510 acid orange 7HMDB
C.I. 15510 pigment orange 17HMDB
DFC Orange 4HMDB
Mandarin gHMDB
Orange IIHMDB
Tropaeolin oooHMDB
Wool orange aHMDB
4-[(2-Hydroxy-1-naphthalenyl)azo]benzenesulfonateGenerator
4-[(2-Hydroxy-1-naphthalenyl)azo]benzenesulphonateGenerator
4-[(2-Hydroxy-1-naphthalenyl)azo]benzenesulphonic acidGenerator
1-(4-Sulfophenylazo)-2-naphtholHMDB
4-((2-Hydroxy-1-naphthyl)azo)benzenesulphonic acidHMDB
Acid orange 7HMDB
Acid orange aHMDB
Acid orange IIHMDB
C.I. 15510 acid orange 7HMDB
C.I. 15510 pigment orange 17HMDB
DFC Orange 4HMDB
Mandarin gHMDB
Orange IIHMDB
Tropaeolin oooHMDB
Wool orange aHMDB
4-[(2-Hydroxy-1-naphthalenyl)azo]benzenesulfonateGenerator
4-[(2-Hydroxy-1-naphthalenyl)azo]benzenesulphonateGenerator
4-[(2-Hydroxy-1-naphthalenyl)azo]benzenesulphonic acidGenerator
1-(4-Sulfophenylazo)-2-naphtholHMDB
4-((2-Hydroxy-1-naphthyl)azo)benzenesulphonic acidHMDB
Acid orange 7HMDB
Acid orange aHMDB
Acid orange IIHMDB
C.I. 15510 acid orange 7HMDB
C.I. 15510 pigment orange 17HMDB
DFC Orange 4HMDB
Mandarin gHMDB
Orange IIHMDB
Tropaeolin oooHMDB
Wool orange aHMDB
4-[(2-Hydroxy-1-naphthalenyl)azo]benzenesulfonateGenerator
4-[(2-Hydroxy-1-naphthalenyl)azo]benzenesulphonateGenerator
4-[(2-Hydroxy-1-naphthalenyl)azo]benzenesulphonic acidGenerator
1-(4-Sulfophenylazo)-2-naphtholHMDB
4-((2-Hydroxy-1-naphthyl)azo)benzenesulphonic acidHMDB
Acid orange 7HMDB
Acid orange aHMDB
Acid orange IIHMDB
C.I. 15510 acid orange 7HMDB
C.I. 15510 pigment orange 17HMDB
DFC Orange 4HMDB
Mandarin gHMDB
Orange IIHMDB
Tropaeolin oooHMDB
Wool orange aHMDB
Chemical FormulaC11H21NO7S
Average Molecular Weight311.352
Monoisotopic Molecular Weight311.103872721
IUPAC Name(2S)-4-(methylsulfanyl)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)butanoic acid
Traditional Name(2S)-4-(methylsulfanyl)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)butanoic acid
CAS Registry Number20638-92-0
SMILES
CSCC[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O
InChI Identifier
InChI=1S/C11H21NO7S/c1-20-3-2-6(10(16)17)12-5-11(18)9(15)8(14)7(4-13)19-11/h6-9,12-15,18H,2-5H2,1H3,(H,16,17)/t6-,7+,8+,9-,11?/m0/s1
InChI KeyKEGDHFMPWJTRFP-ZVSNZSLMSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentHistidine and derivatives
Alternative Parents
Substituents
  • Histidine or derivatives
  • C-glycosyl compound
  • Glycosyl compound
  • Alpha-amino acid
  • Pentose monosaccharide
  • L-alpha-amino acid
  • Imidazolyl carboxylic acid derivative
  • Aralkylamine
  • Monosaccharide
  • Azole
  • Imidazole
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Secondary alcohol
  • Amino acid
  • Hemiacetal
  • Oxacycle
  • Secondary amine
  • Azacycle
  • Polyol
  • Organoheterocyclic compound
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Amine
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Primary alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point95 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility62.2 g/LALOGPS
logP-2.3ALOGPS
logP-4.2ChemAxon
logS-0.7ALOGPS
pKa (Strongest Acidic)1.58ChemAxon
pKa (Strongest Basic)8.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area139.48 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity70.46 m³·mol⁻¹ChemAxon
Polarizability30 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-9660000000-63d9943ff0fdbf66e9f4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positivesplash10-0a4i-9411147000-2046d21ec1249bec6869Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2975000000-fc782f3880b71363d7baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02ta-5791000000-10f214e7952f11904c0eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02t9-6900000000-b9f78c1ee7f6e0d03244Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ot-9335000000-d93cd123c3ffb7e50f40Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9130000000-8dfbb52f718e5d8aa3b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-9000000000-6b408bd2cd378edaf80fSpectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB016992
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10859892
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .