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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:40:24 UTC

Update Date

2022-03-07 02:54:13 UTC

HMDB ID

HMDB0034767

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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0034767
     RDKit          3D
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-...
 39 42  0  0  0  0  0  0  0  0999 V2000
   -1.3855    4.2047   -0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    3.7719   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    4.6047   -0.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    2.4357    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253    1.6709   -0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    0.3665   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079   -0.2438    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588   -1.4093    1.0183 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -1.5147    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051   -2.4749    0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736   -2.3643    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048   -1.2358   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -0.2832   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689   -0.4085   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    0.3798    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302   -0.3039   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405   -1.7937    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -2.1142   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3643   -0.8884   -0.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129    0.1269    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626    1.4414    1.0898 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619    1.7758    0.5257 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749    5.2357   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    2.6035    1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609    2.2462   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479    1.5769   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -2.0813    1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824   -3.3615    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0396   -3.1242    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5944   -1.1541   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    0.5937   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544    0.1628    1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -0.1758   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587   -1.9010    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -2.3702   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -2.3250   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0480   -2.9261    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3776   -0.7645   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718    2.0214   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22  4  1  0
 14  6  1  0
 20 16  1  0
 14  9  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  8 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 22 39  1  0
M  END


  Mrv0541 02241209022D          

 22 25  0  0  0  0            999 V2000
   -2.8563    1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    1.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -0.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258    0.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258    1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    1.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116   -1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673   -1.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995   -2.2861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -1.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489   -2.0565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409    1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    1.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    2.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  3  20  21  22
M  SBL   1  1  23
M  SMT   1 COOH
M  END
> <DATABASE_ID>
HMDB0034767

> <DATABASE_NAME>
hmdb

> <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_KEY>
YHAYSIGUKKXZJH-UHFFFAOYSA-N

> <FORMULA>
C16H17N3O2S

> <MOLECULAR_WEIGHT>
315.39

> <EXACT_MASS>
315.104147493

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.49041965843427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-sulfanylidenepyrrolidin-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
-1.0378000065015505

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.857202152750558

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.063556196276565

> <JCHEM_PKA_STRONGEST_BASIC>
8.84885672583132

> <JCHEM_POLAR_SURFACE_AREA>
77.15

> <JCHEM_REFRACTIVITY>
87.4164

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-sulfanylidenepyrrolidin-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034767
     RDKit          3D
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-...
 39 42  0  0  0  0  0  0  0  0999 V2000
   -1.3855    4.2047   -0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    3.7719   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    4.6047   -0.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    2.4357    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253    1.6709   -0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    0.3665   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079   -0.2438    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588   -1.4093    1.0183 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -1.5147    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051   -2.4749    0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736   -2.3643    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048   -1.2358   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -0.2832   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689   -0.4085   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    0.3798    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302   -0.3039   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405   -1.7937    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -2.1142   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3643   -0.8884   -0.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129    0.1269    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626    1.4414    1.0898 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619    1.7758    0.5257 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749    5.2357   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    2.6035    1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609    2.2462   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479    1.5769   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -2.0813    1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824   -3.3615    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0396   -3.1242    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5944   -1.1541   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    0.5937   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544    0.1628    1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -0.1758   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587   -1.9010    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -2.3702   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -2.3250   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0480   -2.9261    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3776   -0.7645   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718    2.0214   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22  4  1  0
 14  6  1  0
 20 16  1  0
 14  9  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  8 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 22 39  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.332   1.955   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.332   0.415   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.000  -0.355   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.670   0.415   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.670   1.955   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.000   2.722   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.338  -0.358   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.000   0.415   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000   1.955   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.332  -0.355   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.661   0.415   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.661   1.955   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.332   2.722   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.332  -1.896   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.208  -1.896   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.686  -3.361   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.559  -4.267   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.802  -3.361   0.000  0.00  0.00           C+0
HETATM   19  S   UNK     0       3.265  -3.839   0.000  0.00  0.00           S+0
HETATM   20  C   COOH     1       3.996   2.725   0.000  0.00  0.00           C+0
HETATM   21  O   COOH     1       5.332   1.953   0.000  0.00  0.00           O+0
HETATM   22  O   COOH     1       3.997   4.267   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6    9                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    5    8   13                                                  
CONECT   10    8   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13    9   12                                                       
CONECT   14   10   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   14   17   19                                                  
CONECT   19   18                                                            
CONECT   20   21   22   12                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0034767
HETATM    1  O1  UNL     1      -1.385   4.205  -0.559  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.214   3.772  -0.400  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.820   4.605  -0.805  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.059   2.436   0.193  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.925   1.671  -0.771  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.210   0.366  -0.146  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.208  -0.244   0.567  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.759  -1.409   1.018  1.00  0.00           N  
HETATM    9  C6  UNL     1       2.032  -1.515   0.606  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.005  -2.475   0.786  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.274  -2.364   0.254  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.605  -1.236  -0.503  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.628  -0.283  -0.676  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.369  -0.408  -0.140  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.115   0.380   0.706  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.130  -0.304  -0.180  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.240  -1.794   0.177  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.581  -2.114  -0.498  1.00  0.00           C  
HETATM   19  N2  UNL     1      -4.364  -0.888  -0.282  1.00  0.00           N  
HETATM   20  C16 UNL     1      -3.513   0.127   0.238  1.00  0.00           C  
HETATM   21  S1  UNL     1      -3.963   1.441   1.090  1.00  0.00           S  
HETATM   22  N3  UNL     1      -1.162   1.776   0.526  1.00  0.00           N  
HETATM   23  H1  UNL     1       1.275   5.236  -0.156  1.00  0.00           H  
HETATM   24  H2  UNL     1       0.659   2.603   1.113  1.00  0.00           H  
HETATM   25  H3  UNL     1       1.861   2.246  -0.912  1.00  0.00           H  
HETATM   26  H4  UNL     1       0.448   1.577  -1.776  1.00  0.00           H  
HETATM   27  H5  UNL     1       0.216  -2.081   1.597  1.00  0.00           H  
HETATM   28  H6  UNL     1       2.782  -3.361   1.366  1.00  0.00           H  
HETATM   29  H7  UNL     1       5.040  -3.124   0.398  1.00  0.00           H  
HETATM   30  H8  UNL     1       5.594  -1.154  -0.915  1.00  0.00           H  
HETATM   31  H9  UNL     1       3.849   0.594  -1.251  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.454   0.163   1.764  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.955  -0.176  -1.250  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.359  -1.901   1.260  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.422  -2.370  -0.260  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.462  -2.325  -1.567  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.048  -2.926   0.077  1.00  0.00           H  
HETATM   38  H16 UNL     1      -5.378  -0.765  -0.473  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.872   2.021  -0.217  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   23
CONECT    4    5   22   24
CONECT    5    6   25   26
CONECT    6    7    7   14
CONECT    7    8   15
CONECT    8    9   27
CONECT    9   10   10   14
CONECT   10   11   28
CONECT   11   12   12   29
CONECT   12   13   30
CONECT   13   14   14   31
CONECT   15   16   22   32
CONECT   16   17   20   33
CONECT   17   18   34   35
CONECT   18   19   36   37
CONECT   19   20   38
CONECT   20   21   21
CONECT   22   39
END

HMDB0034767
     RDKit          3D
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-...
 39 42  0  0  0  0  0  0  0  0999 V2000
   -1.3855    4.2047   -0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    3.7719   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    4.6047   -0.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    2.4357    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253    1.6709   -0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    0.3665   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079   -0.2438    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588   -1.4093    1.0183 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -1.5147    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051   -2.4749    0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736   -2.3643    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048   -1.2358   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -0.2832   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689   -0.4085   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    0.3798    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302   -0.3039   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405   -1.7937    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -2.1142   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3643   -0.8884   -0.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129    0.1269    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626    1.4414    1.0898 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619    1.7758    0.5257 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749    5.2357   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    2.6035    1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609    2.2462   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479    1.5769   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -2.0813    1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824   -3.3615    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0396   -3.1242    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5944   -1.1541   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    0.5937   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544    0.1628    1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -0.1758   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587   -1.9010    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -2.3702   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -2.3250   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0480   -2.9261    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3776   -0.7645   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718    2.0214   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22  4  1  0
 14  6  1  0
 20 16  1  0
 14  9  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  8 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 22 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(1R,3R,3's*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-b-carboline-3-carboxylate	Generator
(1R,3R,3's*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-b-carboline-3-carboxylic acid	Generator
(1R,3R,3's*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylate	Generator
(1R,3R,3's*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-β-carboline-3-carboxylate	Generator
(1R,3R,3's*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-β-carboline-3-carboxylic acid	Generator
1-(5-Sulfanyl-3,4-dihydro-2H-pyrrol-4-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate	HMDB
1-(5-Sulphanyl-3,4-dihydro-2H-pyrrol-4-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate	HMDB
1-(5-Sulphanyl-3,4-dihydro-2H-pyrrol-4-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid	HMDB
(1R,3S,3'r*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-b-carboline-3-carboxylate	HMDB
(1R,3S,3'r*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-b-carboline-3-carboxylic acid	HMDB
(1R,3S,3'r*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylate	HMDB
(1R,3S,3'r*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-β-carboline-3-carboxylate	HMDB
(1R,3S,3'r*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-β-carboline-3-carboxylic acid	HMDB

Chemical Formula

C₁₆H₁₇N₃O₂S

Average Molecular Weight

315.39

Monoisotopic Molecular Weight

315.104147493

IUPAC Name

1-(2-sulfanylidenepyrrolidin-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Traditional Name

1-(2-sulfanylidenepyrrolidin-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

CAS Registry Number

Not 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 Key

YHAYSIGUKKXZJH-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.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Harmala alkaloids

Sub Class

Not Available

Direct Parent

Harmala 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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034767)
Cytoplasm (HMDB: HMDB0034767)

Source

Exogenous

Exogenous (HMDB: HMDB0034767)

Food

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	1.04	ALOGPS
logP	-1	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.06	ChemAxon
pKa (Strongest Basic)	8.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	77.15 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	87.42 m³·mol⁻¹	ChemAxon
Polarizability	33.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	171.621	31661259
DarkChem	[M-H]-	165.16	31661259
DeepCCS	[M+H]+	166.077	30932474
DeepCCS	[M-H]-	163.72	30932474
DeepCCS	[M-2H]-	197.245	30932474
DeepCCS	[M+Na]+	172.472	30932474
AllCCS	[M+H]+	173.3	32859911
AllCCS	[M+H-H2O]+	170.0	32859911
AllCCS	[M+NH4]+	176.4	32859911
AllCCS	[M+Na]+	177.3	32859911
AllCCS	[M-H]-	177.1	32859911
AllCCS	[M+Na-2H]-	176.7	32859911
AllCCS	[M+HCOO]-	176.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	3.1 minutes	32390414
Predicted by Siyang on May 30, 2022	9.934 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.38 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	491.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	234.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	75.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	105.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	314.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	281.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	920.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	566.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	130.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	664.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	170.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	219.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	665.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	476.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	316.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid	OC(=O)C1CC2=C(NC3=C2C=CC=C3)C(N1)C1CCNC1=S	5278.8	Standard polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid	OC(=O)C1CC2=C(NC3=C2C=CC=C3)C(N1)C1CCNC1=S	3050.5	Standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid	OC(=O)C1CC2=C(NC3=C2C=CC=C3)C(N1)C1CCNC1=S	3533.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCNC2=S)N1	3284.2	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,1TMS,isomer #2	C[Si](C)(C)N1C2=C(CC(C(=O)O)NC2C2CCNC2=S)C2=CC=CC=C21	3287.6	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,1TMS,isomer #3	C[Si](C)(C)N1C(C(=O)O)CC2=C([NH]C3=CC=CC=C23)C1C1CCNC1=S	3282.5	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,1TMS,isomer #4	C[Si](C)(C)N1CCC(C2NC(C(=O)O)CC3=C2[NH]C2=CC=CC=C32)C1=S	3339.3	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2=C(C(C3CCNC3=S)N1)N([Si](C)(C)C)C1=CC=CC=C21	3187.3	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2=C(C(C3CCNC3=S)N1)N([Si](C)(C)C)C1=CC=CC=C21	2879.6	Standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCN([Si](C)(C)C)C2=S)N1	3241.1	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCN([Si](C)(C)C)C2=S)N1	2947.3	Standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCNC2=S)N1[Si](C)(C)C	3187.9	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCNC2=S)N1[Si](C)(C)C	2923.9	Standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #4	C[Si](C)(C)N1C(C(=O)O)CC2=C(C1C1CCNC1=S)N([Si](C)(C)C)C1=CC=CC=C21	3182.4	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #4	C[Si](C)(C)N1C(C(=O)O)CC2=C(C1C1CCNC1=S)N([Si](C)(C)C)C1=CC=CC=C21	2941.0	Standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #5	C[Si](C)(C)N1CCC(C2NC(C(=O)O)CC3=C2N([Si](C)(C)C)C2=CC=CC=C32)C1=S	3212.5	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #5	C[Si](C)(C)N1CCC(C2NC(C(=O)O)CC3=C2N([Si](C)(C)C)C2=CC=CC=C32)C1=S	2980.2	Standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #6	C[Si](C)(C)N1CCC(C2C3=C(CC(C(=O)O)N2[Si](C)(C)C)C2=CC=CC=C2[NH]3)C1=S	3181.6	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #6	C[Si](C)(C)N1CCC(C2C3=C(CC(C(=O)O)N2[Si](C)(C)C)C2=CC=CC=C2[NH]3)C1=S	2997.8	Standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2=C(C(C3CCN([Si](C)(C)C)C3=S)N1)N([Si](C)(C)C)C1=CC=CC=C21	3138.2	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2=C(C(C3CCN([Si](C)(C)C)C3=S)N1)N([Si](C)(C)C)C1=CC=CC=C21	3025.4	Standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CC2=C(C(C3CCNC3=S)N1[Si](C)(C)C)N([Si](C)(C)C)C1=CC=CC=C21	3148.9	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CC2=C(C(C3CCNC3=S)N1[Si](C)(C)C)N([Si](C)(C)C)C1=CC=CC=C21	2987.7	Standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCN([Si](C)(C)C)C2=S)N1[Si](C)(C)C	3144.1	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCN([Si](C)(C)C)C2=S)N1[Si](C)(C)C	3037.3	Standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TMS,isomer #4	C[Si](C)(C)N1CCC(C2C3=C(CC(C(=O)O)N2[Si](C)(C)C)C2=CC=CC=C2N3[Si](C)(C)C)C1=S	3126.4	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TMS,isomer #4	C[Si](C)(C)N1CCC(C2C3=C(CC(C(=O)O)N2[Si](C)(C)C)C2=CC=CC=C2N3[Si](C)(C)C)C1=S	3091.2	Standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,4TMS,isomer #1	C[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=C21	3121.4	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,4TMS,isomer #1	C[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=C21	3123.9	Standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCNC2=S)N1	3512.5	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=C(CC(C(=O)O)NC2C2CCNC2=S)C2=CC=CC=C21	3500.2	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(C(=O)O)CC2=C([NH]C3=CC=CC=C23)C1C1CCNC1=S	3517.7	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCC(C2NC(C(=O)O)CC3=C2[NH]C2=CC=CC=C32)C1=S	3555.0	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C(C(C3CCNC3=S)N1)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3574.8	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C(C(C3CCNC3=S)N1)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3371.1	Standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #2	CC(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	3633.7	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #2	CC(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	3432.9	Standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCNC2=S)N1[Si](C)(C)C(C)(C)C	3609.9	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCNC2=S)N1[Si](C)(C)C(C)(C)C	3413.6	Standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(C(=O)O)CC2=C(C1C1CCNC1=S)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3594.4	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(C(=O)O)CC2=C(C1C1CCNC1=S)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3422.0	Standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCC(C2NC(C(=O)O)CC3=C2N([Si](C)(C)C(C)(C)C)C2=CC=CC=C32)C1=S	3592.6	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCC(C2NC(C(=O)O)CC3=C2N([Si](C)(C)C(C)(C)C)C2=CC=CC=C32)C1=S	3450.8	Standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #6	CC(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=S	3662.4	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #6	CC(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=S	3468.1	Standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TBDMS,isomer #1	CC(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=C21	3655.7	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TBDMS,isomer #1	CC(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=C21	3689.4	Standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TBDMS,isomer #2	CC(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=C21	3693.3	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TBDMS,isomer #2	CC(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=C21	3652.6	Standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TBDMS,isomer #3	CC(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)C	3740.1	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TBDMS,isomer #3	CC(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)C	3726.5	Standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TBDMS,isomer #4	CC(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=S	3725.5	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TBDMS,isomer #4	CC(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=S	3748.8	Standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,4TBDMS,isomer #1	CC(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=C21	3821.6	Semi standard non polar	33892256
(1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,4TBDMS,isomer #1	CC(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=C21	3939.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted 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, Positive	splash10-01bc-3970000000-9b86c453c717e8e5dca0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted 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, Positive	splash10-00di-3390000000-da04167ef1d726b80c51	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted 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, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted 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, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted 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-QTOF	splash10-014i-0098000000-cc895fde64c013d12762	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted 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-QTOF	splash10-01x9-0390000000-09e5616dc9a04049286b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted 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-QTOF	splash10-001i-3950000000-cec9bbe8e2516427043f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted 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-QTOF	splash10-001i-1092000000-372294c670e45f359743	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted 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-QTOF	splash10-01qi-1092000000-4569a54b49cccbb5f882	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted 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-QTOF	splash10-001i-9380000000-3fbde585b6f6a4127019	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted 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-QTOF	splash10-03di-0009000000-cdbbbc2632caf39848ae	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted 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-QTOF	splash10-0229-1496000000-b3b70d71238b5aeff9fe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted 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-QTOF	splash10-05mo-7790000000-35c064793ff9101f90ad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted 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-QTOF	splash10-014i-0019000000-2507f9ae49ca44f31806	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted 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-QTOF	splash10-014i-0069000000-094d16baeb2bf9620f76	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted 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-QTOF	splash10-03mi-0970000000-f8702b4c299c20340fb3	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013320

KNApSAcK ID

Not Available

Chemspider ID

2274658

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3004297

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid (HMDB0034767)

MOL for HMDB0034767 ((1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid)

3D MOL for HMDB0034767 ((1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid)

3D SDF for HMDB0034767 ((1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid)

3D-SDF for HMDB0034767 ((1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid)

PDB for HMDB0034767 ((1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid)

3D PDB for HMDB0034767 ((1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid)

SMILES for HMDB0034767 ((1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid)

INCHI for HMDB0034767 ((1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid)

Structure for HMDB0034767 ((1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid)

3D Structure for HMDB0034767 ((1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Showing metabocard for (1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid (HMDB0034767)

MOL for HMDB0034767 ((1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid)

3D MOL for HMDB0034767 ((1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid)

3D SDF for HMDB0034767 ((1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid)

3D-SDF for HMDB0034767 ((1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid)

PDB for HMDB0034767 ((1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid)

3D PDB for HMDB0034767 ((1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid)

SMILES for HMDB0034767 ((1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid)

INCHI for HMDB0034767 ((1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid)

Structure for HMDB0034767 ((1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid)

3D Structure for HMDB0034767 ((1R,3R,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid)