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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:03:34 UTC
Update Date2022-03-07 02:54:22 UTC
HMDB IDHMDB0035115
Secondary Accession Numbers
  • HMDB35115
Metabolite Identification
Common Name(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid
Description(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid, also known as 1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1,3-dicarboxylate, belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid has been detected, but not quantified in, alcoholic beverages. This could make (1XI,3S)-1,2,3,4-tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid.
Structure
Data?1563862668
Synonyms
ValueSource
(1XI,3S)-1,2,3,4-tetrahydro-1-methyl-b-carboline-1,3-dicarboxylateGenerator
(1XI,3S)-1,2,3,4-tetrahydro-1-methyl-b-carboline-1,3-dicarboxylic acidGenerator
(1XI,3S)-1,2,3,4-tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylateGenerator
(1XI,3S)-1,2,3,4-tetrahydro-1-methyl-β-carboline-1,3-dicarboxylateGenerator
(1XI,3S)-1,2,3,4-tetrahydro-1-methyl-β-carboline-1,3-dicarboxylic acidGenerator
1-Methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1,3-dicarboxylateHMDB
Chemical FormulaC14H14N2O4
Average Molecular Weight274.272
Monoisotopic Molecular Weight274.095356946
IUPAC Name1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1,3-dicarboxylic acid
Traditional Name1-methyl-2H,3H,4H,9H-pyrido[3,4-b]indole-1,3-dicarboxylic acid
CAS Registry NumberNot Available
SMILES
CC1(NC(CC2=C1NC1=CC=CC=C21)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C14H14N2O4/c1-14(13(19)20)11-8(6-10(16-14)12(17)18)7-4-2-3-5-9(7)15-11/h2-5,10,15-16H,6H2,1H3,(H,17,18)(H,19,20)
InChI KeyZKGAKYZRRFOFGK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassHarmala alkaloids
Sub ClassNot Available
Direct ParentHarmala alkaloids
Alternative Parents
Substituents
  • Harman
  • Beta-carboline
  • Pyridoindole
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Aralkylamine
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Secondary aliphatic amine
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point225 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.47 g/LALOGPS
logP0.31ALOGPS
logP-0.96ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)2.67ChemAxon
pKa (Strongest Basic)7.08ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area102.42 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity69.95 m³·mol⁻¹ChemAxon
Polarizability27.75 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+162.7231661259
DarkChem[M-H]-158.52631661259
DeepCCS[M-2H]-196.06330932474
DeepCCS[M+Na]+171.62830932474
AllCCS[M+H]+162.232859911
AllCCS[M+H-H2O]+158.632859911
AllCCS[M+NH4]+165.632859911
AllCCS[M+Na]+166.532859911
AllCCS[M-H]-164.332859911
AllCCS[M+Na-2H]-163.932859911
AllCCS[M+HCOO]-163.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acidCC1(NC(CC2=C1NC1=CC=CC=C21)C(O)=O)C(O)=O3933.3Standard polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acidCC1(NC(CC2=C1NC1=CC=CC=C21)C(O)=O)C(O)=O2225.5Standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acidCC1(NC(CC2=C1NC1=CC=CC=C21)C(O)=O)C(O)=O2727.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,1TMS,isomer #1CC1(C(=O)O)NC(C(=O)O[Si](C)(C)C)CC2=C1[NH]C1=CC=CC=C212665.0Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,1TMS,isomer #2CC1(C(=O)O[Si](C)(C)C)NC(C(=O)O)CC2=C1[NH]C1=CC=CC=C212687.1Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,1TMS,isomer #3CC1(C(=O)O)C2=C(CC(C(=O)O)N1[Si](C)(C)C)C1=CC=CC=C1[NH]22701.9Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,1TMS,isomer #4CC1(C(=O)O)NC(C(=O)O)CC2=C1N([Si](C)(C)C)C1=CC=CC=C212659.8Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,2TMS,isomer #1CC1(C(=O)O[Si](C)(C)C)NC(C(=O)O[Si](C)(C)C)CC2=C1[NH]C1=CC=CC=C212627.6Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,2TMS,isomer #2CC1(C(=O)O)C2=C(CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C)C1=CC=CC=C1[NH]22675.4Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,2TMS,isomer #3CC1(C(=O)O)NC(C(=O)O[Si](C)(C)C)CC2=C1N([Si](C)(C)C)C1=CC=CC=C212618.7Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,2TMS,isomer #4CC1(C(=O)O[Si](C)(C)C)C2=C(CC(C(=O)O)N1[Si](C)(C)C)C1=CC=CC=C1[NH]22672.3Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,2TMS,isomer #5CC1(C(=O)O[Si](C)(C)C)NC(C(=O)O)CC2=C1N([Si](C)(C)C)C1=CC=CC=C212641.7Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,2TMS,isomer #6CC1(C(=O)O)C2=C(CC(C(=O)O)N1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C2624.7Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TMS,isomer #1CC1(C(=O)O[Si](C)(C)C)C2=C(CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C)C1=CC=CC=C1[NH]22660.2Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TMS,isomer #1CC1(C(=O)O[Si](C)(C)C)C2=C(CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C)C1=CC=CC=C1[NH]22529.3Standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TMS,isomer #2CC1(C(=O)O[Si](C)(C)C)NC(C(=O)O[Si](C)(C)C)CC2=C1N([Si](C)(C)C)C1=CC=CC=C212640.6Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TMS,isomer #2CC1(C(=O)O[Si](C)(C)C)NC(C(=O)O[Si](C)(C)C)CC2=C1N([Si](C)(C)C)C1=CC=CC=C212463.2Standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TMS,isomer #3CC1(C(=O)O)C2=C(CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C2647.6Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TMS,isomer #3CC1(C(=O)O)C2=C(CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C2540.8Standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TMS,isomer #4CC1(C(=O)O[Si](C)(C)C)C2=C(CC(C(=O)O)N1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C2639.3Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TMS,isomer #4CC1(C(=O)O[Si](C)(C)C)C2=C(CC(C(=O)O)N1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C2557.3Standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,4TMS,isomer #1CC1(C(=O)O[Si](C)(C)C)C2=C(CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C2670.9Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,4TMS,isomer #1CC1(C(=O)O[Si](C)(C)C)C2=C(CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C2609.1Standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,1TBDMS,isomer #1CC1(C(=O)O)NC(C(=O)O[Si](C)(C)C(C)(C)C)CC2=C1[NH]C1=CC=CC=C212961.8Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,1TBDMS,isomer #2CC1(C(=O)O[Si](C)(C)C(C)(C)C)NC(C(=O)O)CC2=C1[NH]C1=CC=CC=C212969.4Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,1TBDMS,isomer #3CC1(C(=O)O)C2=C(CC(C(=O)O)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1[NH]22995.9Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,1TBDMS,isomer #4CC1(C(=O)O)NC(C(=O)O)CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C212932.5Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,2TBDMS,isomer #1CC1(C(=O)O[Si](C)(C)C(C)(C)C)NC(C(=O)O[Si](C)(C)C(C)(C)C)CC2=C1[NH]C1=CC=CC=C213135.2Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,2TBDMS,isomer #2CC1(C(=O)O)C2=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1[NH]23194.1Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,2TBDMS,isomer #3CC1(C(=O)O)NC(C(=O)O[Si](C)(C)C(C)(C)C)CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C213111.6Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,2TBDMS,isomer #4CC1(C(=O)O[Si](C)(C)C(C)(C)C)C2=C(CC(C(=O)O)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1[NH]23186.4Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,2TBDMS,isomer #5CC1(C(=O)O[Si](C)(C)C(C)(C)C)NC(C(=O)O)CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C213121.2Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,2TBDMS,isomer #6CC1(C(=O)O)C2=C(CC(C(=O)O)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C3137.8Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TBDMS,isomer #1CC1(C(=O)O[Si](C)(C)C(C)(C)C)C2=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1[NH]23356.4Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TBDMS,isomer #1CC1(C(=O)O[Si](C)(C)C(C)(C)C)C2=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1[NH]23167.4Standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TBDMS,isomer #2CC1(C(=O)O[Si](C)(C)C(C)(C)C)NC(C(=O)O[Si](C)(C)C(C)(C)C)CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C213231.5Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TBDMS,isomer #2CC1(C(=O)O[Si](C)(C)C(C)(C)C)NC(C(=O)O[Si](C)(C)C(C)(C)C)CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C213048.7Standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TBDMS,isomer #3CC1(C(=O)O)C2=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C3311.0Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TBDMS,isomer #3CC1(C(=O)O)C2=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C3151.4Standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TBDMS,isomer #4CC1(C(=O)O[Si](C)(C)C(C)(C)C)C2=C(CC(C(=O)O)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C3293.8Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TBDMS,isomer #4CC1(C(=O)O[Si](C)(C)C(C)(C)C)C2=C(CC(C(=O)O)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C3176.9Standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,4TBDMS,isomer #1CC1(C(=O)O[Si](C)(C)C(C)(C)C)C2=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C3429.3Semi standard non polar33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,4TBDMS,isomer #1CC1(C(=O)O[Si](C)(C)C(C)(C)C)C2=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C3383.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-2590000000-817ba92e5554a02a24252017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid GC-MS (2 TMS) - 70eV, Positivesplash10-0fg9-9224200000-fea23e084ce194300d452017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid 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 - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid 10V, Negative-QTOFsplash10-00b9-0090000000-bc7bb7dc3b82da518a392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid 20V, Negative-QTOFsplash10-004i-0390000000-39ba9855837105da47262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid 40V, Negative-QTOFsplash10-0040-1920000000-5b82623a42286b5503682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid 10V, Negative-QTOFsplash10-00gi-0290000000-f6e5d462834bc25572732021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid 20V, Negative-QTOFsplash10-01u9-0790000000-411cc06c65cd4d12245d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid 40V, Negative-QTOFsplash10-00kf-1900000000-de43406fd5eb47833a612021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid 10V, Positive-QTOFsplash10-004i-0090000000-03cc60b58b14aa1d6a632016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid 20V, Positive-QTOFsplash10-0059-0890000000-5fc00a01e727215daada2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid 40V, Positive-QTOFsplash10-001i-0910000000-7d7360c3cec01b61e6d52016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid 10V, Positive-QTOFsplash10-056r-0090000000-5eb310dabdb40011ff632021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid 20V, Positive-QTOFsplash10-004r-0490000000-7427ad55c44a3dcc4ac32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid 40V, Positive-QTOFsplash10-053r-0910000000-138880c9aec133f172ba2021-09-24Wishart 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 IDFDB013746
KNApSAcK IDNot Available
Chemspider ID231414
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound263426
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .