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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:40:24 UTC
Update Date2022-03-07 02:54:13 UTC
HMDB IDHMDB0034767
Secondary Accession Numbers
  • HMDB34767
Metabolite Identification
Common Name(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid
Description(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid, also known as 1-(5-sulfanyl-3,4-dihydro-2H-pyrrol-4-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate, 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 (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid has been detected, but not quantified in, root vegetables. This could make (1R*,3R*,3's*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid.
Structure
Data?1563862615
Synonyms
ValueSource
(1R*,3R*,3's*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-b-carboline-3-carboxylateGenerator
(1R*,3R*,3's*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-b-carboline-3-carboxylic acidGenerator
(1R*,3R*,3's*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylateGenerator
(1R*,3R*,3's*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-β-carboline-3-carboxylateGenerator
(1R*,3R*,3's*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-β-carboline-3-carboxylic acidGenerator
1-(5-Sulfanyl-3,4-dihydro-2H-pyrrol-4-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylateHMDB
1-(5-Sulphanyl-3,4-dihydro-2H-pyrrol-4-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylateHMDB
1-(5-Sulphanyl-3,4-dihydro-2H-pyrrol-4-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acidHMDB
(1R*,3S*,3'r*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-b-carboline-3-carboxylateHMDB
(1R*,3S*,3'r*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-b-carboline-3-carboxylic acidHMDB
(1R*,3S*,3'r*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylateHMDB
(1R*,3S*,3'r*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-β-carboline-3-carboxylateHMDB
(1R*,3S*,3'r*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-β-carboline-3-carboxylic acidHMDB
Chemical FormulaC16H17N3O2S
Average Molecular Weight315.39
Monoisotopic Molecular Weight315.104147493
IUPAC Name1-(2-sulfanylidenepyrrolidin-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
Traditional Name1-(2-sulfanylidenepyrrolidin-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1CC2=C(NC3=C2C=CC=C3)C(N1)C1CCNC1=S
InChI Identifier
InChI=1S/C16H17N3O2S/c20-16(21)12-7-10-8-3-1-2-4-11(8)18-14(10)13(19-12)9-5-6-17-15(9)22/h1-4,9,12-13,18-19H,5-7H2,(H,17,22)(H,20,21)
InChI KeyYHAYSIGUKKXZJH-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
  • Benzenoid
  • Heteroaromatic compound
  • Thiolactam
  • Pyrrole
  • Pyrrolidine
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Secondary aliphatic amine
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Thiocarbonyl group
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.024 g/LALOGPS
logP1.04ALOGPS
logP-1ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)2.06ChemAxon
pKa (Strongest Basic)8.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area77.15 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity87.42 m³·mol⁻¹ChemAxon
Polarizability33.49 ųChemAxon
Number of Rings4ChemAxon
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]+171.62131661259
DarkChem[M-H]-165.1631661259
DeepCCS[M+H]+166.07730932474
DeepCCS[M-H]-163.7230932474
DeepCCS[M-2H]-197.24530932474
DeepCCS[M+Na]+172.47230932474
AllCCS[M+H]+173.332859911
AllCCS[M+H-H2O]+170.032859911
AllCCS[M+NH4]+176.432859911
AllCCS[M+Na]+177.332859911
AllCCS[M-H]-177.132859911
AllCCS[M+Na-2H]-176.732859911
AllCCS[M+HCOO]-176.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acidOC(=O)C1CC2=C(NC3=C2C=CC=C3)C(N1)C1CCNC1=S5278.8Standard polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acidOC(=O)C1CC2=C(NC3=C2C=CC=C3)C(N1)C1CCNC1=S3050.5Standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acidOC(=O)C1CC2=C(NC3=C2C=CC=C3)C(N1)C1CCNC1=S3533.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCNC2=S)N13284.2Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,1TMS,isomer #2C[Si](C)(C)N1C2=C(CC(C(=O)O)NC2C2CCNC2=S)C2=CC=CC=C213287.6Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,1TMS,isomer #3C[Si](C)(C)N1C(C(=O)O)CC2=C([NH]C3=CC=CC=C23)C1C1CCNC1=S3282.5Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,1TMS,isomer #4C[Si](C)(C)N1CCC(C2NC(C(=O)O)CC3=C2[NH]C2=CC=CC=C32)C1=S3339.3Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1CC2=C(C(C3CCNC3=S)N1)N([Si](C)(C)C)C1=CC=CC=C213187.3Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1CC2=C(C(C3CCNC3=S)N1)N([Si](C)(C)C)C1=CC=CC=C212879.6Standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCN([Si](C)(C)C)C2=S)N13241.1Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCN([Si](C)(C)C)C2=S)N12947.3Standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #3C[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCNC2=S)N1[Si](C)(C)C3187.9Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #3C[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCNC2=S)N1[Si](C)(C)C2923.9Standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #4C[Si](C)(C)N1C(C(=O)O)CC2=C(C1C1CCNC1=S)N([Si](C)(C)C)C1=CC=CC=C213182.4Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #4C[Si](C)(C)N1C(C(=O)O)CC2=C(C1C1CCNC1=S)N([Si](C)(C)C)C1=CC=CC=C212941.0Standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #5C[Si](C)(C)N1CCC(C2NC(C(=O)O)CC3=C2N([Si](C)(C)C)C2=CC=CC=C32)C1=S3212.5Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #5C[Si](C)(C)N1CCC(C2NC(C(=O)O)CC3=C2N([Si](C)(C)C)C2=CC=CC=C32)C1=S2980.2Standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #6C[Si](C)(C)N1CCC(C2C3=C(CC(C(=O)O)N2[Si](C)(C)C)C2=CC=CC=C2[NH]3)C1=S3181.6Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #6C[Si](C)(C)N1CCC(C2C3=C(CC(C(=O)O)N2[Si](C)(C)C)C2=CC=CC=C2[NH]3)C1=S2997.8Standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1CC2=C(C(C3CCN([Si](C)(C)C)C3=S)N1)N([Si](C)(C)C)C1=CC=CC=C213138.2Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1CC2=C(C(C3CCN([Si](C)(C)C)C3=S)N1)N([Si](C)(C)C)C1=CC=CC=C213025.4Standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C1CC2=C(C(C3CCNC3=S)N1[Si](C)(C)C)N([Si](C)(C)C)C1=CC=CC=C213148.9Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C1CC2=C(C(C3CCNC3=S)N1[Si](C)(C)C)N([Si](C)(C)C)C1=CC=CC=C212987.7Standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCN([Si](C)(C)C)C2=S)N1[Si](C)(C)C3144.1Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCN([Si](C)(C)C)C2=S)N1[Si](C)(C)C3037.3Standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TMS,isomer #4C[Si](C)(C)N1CCC(C2C3=C(CC(C(=O)O)N2[Si](C)(C)C)C2=CC=CC=C2N3[Si](C)(C)C)C1=S3126.4Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TMS,isomer #4C[Si](C)(C)N1CCC(C2C3=C(CC(C(=O)O)N2[Si](C)(C)C)C2=CC=CC=C2N3[Si](C)(C)C)C1=S3091.2Standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1CC2=C(C(C3CCN([Si](C)(C)C)C3=S)N1[Si](C)(C)C)N([Si](C)(C)C)C1=CC=CC=C213121.4Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1CC2=C(C(C3CCN([Si](C)(C)C)C3=S)N1[Si](C)(C)C)N([Si](C)(C)C)C1=CC=CC=C213123.9Standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCNC2=S)N13512.5Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C2=C(CC(C(=O)O)NC2C2CCNC2=S)C2=CC=CC=C213500.2Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(C(=O)O)CC2=C([NH]C3=CC=CC=C23)C1C1CCNC1=S3517.7Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1CCC(C2NC(C(=O)O)CC3=C2[NH]C2=CC=CC=C32)C1=S3555.0Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C(C(C3CCNC3=S)N1)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C213574.8Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C(C(C3CCNC3=S)N1)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C213371.1Standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCN([Si](C)(C)C(C)(C)C)C2=S)N13633.7Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCN([Si](C)(C)C(C)(C)C)C2=S)N13432.9Standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCNC2=S)N1[Si](C)(C)C(C)(C)C3609.9Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCNC2=S)N1[Si](C)(C)C(C)(C)C3413.6Standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(C(=O)O)CC2=C(C1C1CCNC1=S)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C213594.4Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(C(=O)O)CC2=C(C1C1CCNC1=S)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C213422.0Standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N1CCC(C2NC(C(=O)O)CC3=C2N([Si](C)(C)C(C)(C)C)C2=CC=CC=C32)C1=S3592.6Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N1CCC(C2NC(C(=O)O)CC3=C2N([Si](C)(C)C(C)(C)C)C2=CC=CC=C32)C1=S3450.8Standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1CCC(C2C3=C(CC(C(=O)O)N2[Si](C)(C)C(C)(C)C)C2=CC=CC=C2[NH]3)C1=S3662.4Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1CCC(C2C3=C(CC(C(=O)O)N2[Si](C)(C)C(C)(C)C)C2=CC=CC=C2[NH]3)C1=S3468.1Standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C(C(C3CCN([Si](C)(C)C(C)(C)C)C3=S)N1)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C213655.7Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C(C(C3CCN([Si](C)(C)C(C)(C)C)C3=S)N1)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C213689.4Standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C(C(C3CCNC3=S)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C213693.3Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C(C(C3CCNC3=S)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C213652.6Standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCN([Si](C)(C)C(C)(C)C)C2=S)N1[Si](C)(C)C(C)(C)C3740.1Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCN([Si](C)(C)C(C)(C)C)C2=S)N1[Si](C)(C)C(C)(C)C3726.5Standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1CCC(C2C3=C(CC(C(=O)O)N2[Si](C)(C)C(C)(C)C)C2=CC=CC=C2N3[Si](C)(C)C(C)(C)C)C1=S3725.5Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1CCC(C2C3=C(CC(C(=O)O)N2[Si](C)(C)C(C)(C)C)C2=CC=CC=C2N3[Si](C)(C)C(C)(C)C)C1=S3748.8Standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C(C(C3CCN([Si](C)(C)C(C)(C)C)C3=S)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C213821.6Semi standard non polar33892256
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C(C(C3CCN([Si](C)(C)C(C)(C)C)C3=S)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C213939.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-01bc-3970000000-9b86c453c717e8e5dca02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00di-3390000000-da04167ef1d726b80c512017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic 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 - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid 10V, Positive-QTOFsplash10-014i-0098000000-cc895fde64c013d127622016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid 20V, Positive-QTOFsplash10-01x9-0390000000-09e5616dc9a04049286b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid 40V, Positive-QTOFsplash10-001i-3950000000-cec9bbe8e2516427043f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid 10V, Negative-QTOFsplash10-001i-1092000000-372294c670e45f3597432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid 20V, Negative-QTOFsplash10-01qi-1092000000-4569a54b49cccbb5f8822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid 40V, Negative-QTOFsplash10-001i-9380000000-3fbde585b6f6a41270192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid 10V, Negative-QTOFsplash10-03di-0009000000-cdbbbc2632caf39848ae2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid 20V, Negative-QTOFsplash10-0229-1496000000-b3b70d71238b5aeff9fe2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid 40V, Negative-QTOFsplash10-05mo-7790000000-35c064793ff9101f90ad2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid 10V, Positive-QTOFsplash10-014i-0019000000-2507f9ae49ca44f318062021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid 20V, Positive-QTOFsplash10-014i-0069000000-094d16baeb2bf9620f762021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid 40V, Positive-QTOFsplash10-03mi-0970000000-f8702b4c299c20340fb32021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H 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 IDFDB013320
KNApSAcK IDNot Available
Chemspider ID2274658
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3004297
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.. .