Showing metabocard for Tryptophan 2-C-mannoside (BMDB0109687)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-05-05 15:49:56 UTC
Update Date2020-05-05 18:39:08 UTC
BMDB IDBMDB0109687
Secondary Accession NumbersNone
Metabolite Identification
Common NameTryptophan 2-C-mannoside
DescriptionTryptophan 2-C-mannoside, also known as 2'-α-D-mannosyltryptophan or C-man-TRP, belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. Based on a literature review a small amount of articles have been published on Tryptophan 2-C-mannoside.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(1R)-1,5-Anhydro-1-{3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-2-yl}-D-mannitolChEBI
2'-alpha-D-Mannosyl-L-tryptophanChEBI
2'-alpha-D-MannosyltryptophanChEBI
2'-alpha-MannosyltryptophanChEBI
2'-Tryptophan C-mannosideChEBI
C(2)-alpha-D-Mannopyranosyl-L-tryptophanChEBI
2'-a-D-Mannosyl-L-tryptophanGenerator
2'-Α-D-mannosyl-L-tryptophanGenerator
2'-a-D-MannosyltryptophanGenerator
2'-Α-D-mannosyltryptophanGenerator
2'-a-MannosyltryptophanGenerator
2'-Α-mannosyltryptophanGenerator
C(2)-a-D-Mannopyranosyl-L-tryptophanGenerator
C(2)-Α-D-mannopyranosyl-L-tryptophanGenerator
2'-a-Mannosyl-L-tryptophanHMDB
2'-Α-mannosyl-L-tryptophanHMDB
2-(alpha-D-Mannopyranosyl)-L-tryptophanHMDB
2-(Α-D-mannopyranosyl)-L-tryptophanHMDB
2-alpha-D-Mannopyranosyl-L-tryptophanHMDB
2-Α-D-mannopyranosyl-L-tryptophanHMDB
C2-alpha-D-MannopyranosyltryptophanHMDB
C2-Α-D-mannopyranosyltryptophanHMDB
2-(alpha-Mannopyranosyl)-L-tryptophanHMDB
2-(Α-mannopyranosyl)-L-tryptophanHMDB
2-alpha-D-MannopyranosyltryptophanHMDB
2-alpha-D-Mannosyl-L-tryptophanHMDB
2-alpha-D-MannosyltryptophanHMDB
2-Α-D-mannopyranosyltryptophanHMDB
2-Α-D-mannosyl-L-tryptophanHMDB
2-Α-D-mannosyltryptophanHMDB
C-GlycosyltryptophanHMDB
C-Man-TRPHMDB
C-Mannosyl tryptophanHMDB
C-MannosyltryptophanHMDB
L-Tryptophan 2-C-alpha-D-mannopyranosideHMDB
L-Tryptophan 2-C-mannopyranosideHMDB
L-Tryptophan 2-C-α-D-mannopyranosideHMDB
alpha-C-Man-TRPHMDB
Α-C-man-TRPHMDB
2-(Mannopyranosyl)-tryptophanMeSH
2(MP)-L-TMeSH
Tryptophan 2-C-mannosideHMDB
Chemical FormulaC17H22N2O7
Average Molecular Weight366.37
Monoisotopic Molecular Weight366.142701056
IUPAC Name(2S)-2-amino-3-{2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-3-yl}propanoic acid
Traditional Name(2S)-2-amino-3-{2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-3-yl}propanoic acid
CAS Registry NumberNot Available
SMILES
N[C@@H](CC1=C(NC2=CC=CC=C12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O
InChI Identifier
InChI=1S/C17H22N2O7/c18-9(17(24)25)5-8-7-3-1-2-4-10(7)19-12(8)16-15(23)14(22)13(21)11(6-20)26-16/h1-4,9,11,13-16,19-23H,5-6,18H2,(H,24,25)/t9-,11+,13+,14-,15-,16+/m0/s1
InChI KeyCPXSBHKDEPPWIX-RAYCSJGISA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndolyl carboxylic acids and derivatives
Direct ParentIndolyl carboxylic acids and derivatives
Alternative Parents
Substituents
  • Indolyl carboxylic acid derivative
  • Hexose monosaccharide
  • C-glycosyl compound
  • Glycosyl compound
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • L-alpha-amino acid
  • 3-alkylindole
  • Indole
  • Aralkylamine
  • Benzenoid
  • Substituted pyrrole
  • Monosaccharide
  • Oxane
  • Heteroaromatic compound
  • Pyrrole
  • Secondary alcohol
  • Amino acid
  • Amino acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Polyol
  • Organic oxide
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alcohol
  • Primary amine
  • Primary alcohol
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot 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-2ALOGPS
logP-3.9ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)1.96ChemAxon
pKa (Strongest Basic)9.36ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area169.26 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity89.2 m³·mol⁻¹ChemAxon
Polarizability36.57 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - CE-QTOF-MS system (Agilent 7100 CE + 6550 QTOF) 10V, Positivesplash10-014i-0049000000-429d66198fdcf1cabf9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0109000000-fc7c1daf739549f05d41View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gxc-0926000000-eae85b92bb2b9afe0511View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05o0-1930000000-291d7629de2d4ca7d6c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014j-0095000000-c672ca30096473e70993View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0604-3289000000-1081bf67033725b64f12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-7930000000-6cf8b67a0c576645198fView in MoNA
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0240296
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9157171
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10981970
PDB IDNot Available
ChEBI ID19232
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available