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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2019-10-11 15:38:33 UTC

Update Date

2022-03-07 03:18:18 UTC

HMDB ID

HMDB0240533

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Iberin-cysteine

Description

Iberin-cysteine belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Iberin-cysteine.

Structure

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

HMDB0240533
     RDKit          3D
Iberin-cysteine
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.1060   -1.3835    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796    0.3195    0.9020 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.9064    1.2475    1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.9333   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574    0.5944   -1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107    1.1538   -2.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    0.6639   -1.8867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329    1.2251   -1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052    2.0138   -0.1750 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829   -0.5097   -1.5750 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -0.1312   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -0.3688    0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -0.0078    1.8019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -1.8781    1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692   -2.3601    0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152   -2.6199    1.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419   -1.8297    1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -1.8993    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141   -1.6348    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559    2.0272    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830    0.4472    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -0.4654   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856    1.0990   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    2.2660   -2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071    0.9214   -3.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479    2.8097   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152   -0.7569   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    0.9506   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    0.0532    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7967   -0.3086    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    1.0230    1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435   -3.5948    1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 16 32  1  0
M  END

  Mrv1652310111917382D          

 16 15  0  0  0  0            999 V2000
   -0.3316   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618   -2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1908   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -0.1914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  4  0  0  0
 10  8  2  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  5  1  0  0  0  0
 15  8  1  0  0  0  0
 16  1  1  0  0  0  0
 16  4  1  0  0  0  0
 16 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240533

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)CCCN=C(S)SCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O3S3/c1-16(13)4-2-3-10-8(14)15-5-6(9)7(11)12/h6H,2-5,9H2,1H3,(H,10,14)(H,11,12)

> <INCHI_KEY>
TVMBFSAEYQAFEF-UHFFFAOYSA-N

> <FORMULA>
C8H16N2O3S3

> <MOLECULAR_WEIGHT>
284.41

> <EXACT_MASS>
284.032305905

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
29.19242348993807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-3.2253073186603025

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.272957950616011

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.670483322240786

> <JCHEM_PKA_STRONGEST_BASIC>
8.887428645211296

> <JCHEM_POLAR_SURFACE_AREA>
92.75

> <JCHEM_REFRACTIVITY>
71.50750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240533
     RDKit          3D
Iberin-cysteine
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.1060   -1.3835    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796    0.3195    0.9020 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.9064    1.2475    1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.9333   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574    0.5944   -1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107    1.1538   -2.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    0.6639   -1.8867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329    1.2251   -1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052    2.0138   -0.1750 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829   -0.5097   -1.5750 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -0.1312   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -0.3688    0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -0.0078    1.8019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -1.8781    1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692   -2.3601    0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152   -2.6199    1.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419   -1.8297    1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -1.8993    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141   -1.6348    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559    2.0272    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830    0.4472    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -0.4654   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856    1.0990   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    2.2660   -2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071    0.9214   -3.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479    2.8097   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152   -0.7569   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    0.9506   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    0.0532    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7967   -0.3086    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    1.0230    1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435   -3.5948    1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 16 32  1  0
M  END

HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0      -0.619  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.954  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.286  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.288  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.622  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.956  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.621  -1.897   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0     -12.622  -4.207   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -7.287  -2.667   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0     -15.289  -2.667   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0     -13.956  -0.357   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.953  -4.207   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0      -8.621  -0.357   0.000  0.00  0.00           S+0
HETATM   15  S   UNK     0      -9.955  -2.667   0.000  0.00  0.00           S+0
HETATM   16  S   UNK     0      -1.953  -2.667   0.000  0.00  0.00           S+0
CONECT    1   16                                                            
CONECT    2    3    4                                                       
CONECT    3    2   10                                                       
CONECT    4    2   16                                                       
CONECT    5    6   15                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6   11   12                                                  
CONECT    8   10   14   15                                                  
CONECT    9    6                                                            
CONECT   10    3    8                                                       
CONECT   11    7                                                            
CONECT   12    7                                                            
CONECT   13   16                                                            
CONECT   14    8                                                            
CONECT   15    5    8                                                       
CONECT   16    1    4   13                                                  
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0240533
HETATM    1  C1  UNL     1       4.106  -1.383   0.884  1.00  0.00           C  
HETATM    2  S1  UNL     1       3.780   0.320   0.902  1.00  0.00           S  
HETATM    3  O1  UNL     1       4.906   1.247   1.186  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.445   0.933  -0.028  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.657   0.594  -1.509  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.511   1.154  -2.284  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.230   0.664  -1.887  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.533   1.225  -1.175  1.00  0.00           C  
HETATM    9  S2  UNL     1      -1.605   2.014  -0.175  1.00  0.00           S  
HETATM   10  S3  UNL     1      -1.783  -0.510  -1.575  1.00  0.00           S  
HETATM   11  C6  UNL     1      -3.118  -0.131  -0.488  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.790  -0.369   0.953  1.00  0.00           C  
HETATM   13  N2  UNL     1      -3.921  -0.008   1.802  1.00  0.00           N  
HETATM   14  C8  UNL     1      -2.599  -1.878   1.070  1.00  0.00           C  
HETATM   15  O2  UNL     1      -1.669  -2.360   0.376  1.00  0.00           O  
HETATM   16  O3  UNL     1      -3.415  -2.620   1.892  1.00  0.00           O  
HETATM   17  H1  UNL     1       4.042  -1.830   1.901  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.364  -1.899   0.236  1.00  0.00           H  
HETATM   19  H3  UNL     1       5.114  -1.635   0.461  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.356   2.027   0.085  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.483   0.447   0.225  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.797  -0.465  -1.690  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.586   1.099  -1.843  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.475   2.266  -2.147  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.607   0.921  -3.382  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.548   2.810  -0.867  1.00  0.00           H  
HETATM   27  H11 UNL     1      -4.015  -0.757  -0.778  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.404   0.951  -0.662  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.840   0.053   1.226  1.00  0.00           H  
HETATM   30  H14 UNL     1      -4.797  -0.309   1.331  1.00  0.00           H  
HETATM   31  H15 UNL     1      -3.878   1.023   1.956  1.00  0.00           H  
HETATM   32  H16 UNL     1      -3.544  -3.595   1.758  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3    4
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8    8
CONECT    8    9   10
CONECT    9   26
CONECT   10   11
CONECT   11   12   27   28
CONECT   12   13   14   29
CONECT   13   30   31
CONECT   14   15   15   16
CONECT   16   32
END

HMDB0240533
     RDKit          3D
Iberin-cysteine
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.1060   -1.3835    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796    0.3195    0.9020 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.9064    1.2475    1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.9333   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574    0.5944   -1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107    1.1538   -2.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    0.6639   -1.8867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329    1.2251   -1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052    2.0138   -0.1750 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829   -0.5097   -1.5750 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -0.1312   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -0.3688    0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -0.0078    1.8019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -1.8781    1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692   -2.3601    0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152   -2.6199    1.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419   -1.8297    1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -1.8993    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141   -1.6348    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559    2.0272    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830    0.4472    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -0.4654   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856    1.0990   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    2.2660   -2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071    0.9214   -3.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479    2.8097   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152   -0.7569   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    0.9506   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    0.0532    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7967   -0.3086    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    1.0230    1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435   -3.5948    1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 16 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-3-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoate	HMDB
2-Amino-3-{[(3-methanesulphinylpropyl)thio(carbonoimidyl)]sulphanyl}propanoate	HMDB
2-Amino-3-{[(3-methanesulphinylpropyl)thio(carbonoimidyl)]sulphanyl}propanoic acid	HMDB

Chemical Formula

C₈H₁₆N₂O₃S₃

Average Molecular Weight

284.41

Monoisotopic Molecular Weight

284.032305905

IUPAC Name

2-amino-3-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid

Traditional Name

2-amino-3-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid

CAS Registry Number

Not Available

SMILES

CS(=O)CCCN=C(S)SCC(N)C(O)=O

InChI Identifier

InChI=1S/C8H16N2O3S3/c1-16(13)4-2-3-10-8(14)15-5-6(9)7(11)12/h6H,2-5,9H2,1H3,(H,10,14)(H,11,12)

InChI Key

TVMBFSAEYQAFEF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cysteine and derivatives

Alternative Parents

Substituents

Cysteine or derivatives
Alpha-amino acid
Dithiocarbamic acid ester
Amino acid
Sulfoxide
Carboxylic acid
Monocarboxylic acid or derivatives
Sulfenyl compound
Sulfinyl compound
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0240533)

Food

Vegetable

Cruciferous (HMDB: HMDB0240533)

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
logP	-1.3	ALOGPS
logP	-3.2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	1.67	ChemAxon
pKa (Strongest Basic)	8.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.75 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	71.51 m³·mol⁻¹	ChemAxon
Polarizability	29.19 Å³	ChemAxon
Number of Rings	0	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
DeepCCS	[M+H]+	153.343	30932474
DeepCCS	[M-H]-	149.516	30932474
DeepCCS	[M-2H]-	186.865	30932474
DeepCCS	[M+Na]+	162.528	30932474
AllCCS	[M+H]+	158.7	32859911
AllCCS	[M+H-H2O]+	155.9	32859911
AllCCS	[M+NH4]+	161.2	32859911
AllCCS	[M+Na]+	161.9	32859911
AllCCS	[M-H]-	158.3	32859911
AllCCS	[M+Na-2H]-	159.5	32859911
AllCCS	[M+HCOO]-	160.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Iberin-cysteine	CS(=O)CCCN=C(S)SCC(N)C(O)=O	3753.2	Standard polar	33892256
Iberin-cysteine	CS(=O)CCCN=C(S)SCC(N)C(O)=O	2338.4	Standard non polar	33892256
Iberin-cysteine	CS(=O)CCCN=C(S)SCC(N)C(O)=O	2648.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Iberin-cysteine,1TMS,isomer #1	CS(=O)CCCN=C(S)SCC(N)C(=O)O[Si](C)(C)C	2449.1	Semi standard non polar	33892256
Iberin-cysteine,1TMS,isomer #2	CS(=O)CCCN=C(SCC(N)C(=O)O)S[Si](C)(C)C	2526.1	Semi standard non polar	33892256
Iberin-cysteine,1TMS,isomer #3	CS(=O)CCCN=C(S)SCC(N[Si](C)(C)C)C(=O)O	2463.1	Semi standard non polar	33892256
Iberin-cysteine,2TMS,isomer #1	CS(=O)CCCN=C(SCC(N)C(=O)O[Si](C)(C)C)S[Si](C)(C)C	2523.6	Semi standard non polar	33892256
Iberin-cysteine,2TMS,isomer #1	CS(=O)CCCN=C(SCC(N)C(=O)O[Si](C)(C)C)S[Si](C)(C)C	2807.0	Standard non polar	33892256
Iberin-cysteine,2TMS,isomer #1	CS(=O)CCCN=C(SCC(N)C(=O)O[Si](C)(C)C)S[Si](C)(C)C	3942.3	Standard polar	33892256
Iberin-cysteine,2TMS,isomer #2	CS(=O)CCCN=C(S)SCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2498.8	Semi standard non polar	33892256
Iberin-cysteine,2TMS,isomer #2	CS(=O)CCCN=C(S)SCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2673.7	Standard non polar	33892256
Iberin-cysteine,2TMS,isomer #2	CS(=O)CCCN=C(S)SCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	3443.4	Standard polar	33892256
Iberin-cysteine,2TMS,isomer #3	CS(=O)CCCN=C(SCC(N[Si](C)(C)C)C(=O)O)S[Si](C)(C)C	2559.7	Semi standard non polar	33892256
Iberin-cysteine,2TMS,isomer #3	CS(=O)CCCN=C(SCC(N[Si](C)(C)C)C(=O)O)S[Si](C)(C)C	2809.3	Standard non polar	33892256
Iberin-cysteine,2TMS,isomer #3	CS(=O)CCCN=C(SCC(N[Si](C)(C)C)C(=O)O)S[Si](C)(C)C	3730.3	Standard polar	33892256
Iberin-cysteine,2TMS,isomer #4	CS(=O)CCCN=C(S)SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2611.4	Semi standard non polar	33892256
Iberin-cysteine,2TMS,isomer #4	CS(=O)CCCN=C(S)SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2716.2	Standard non polar	33892256
Iberin-cysteine,2TMS,isomer #4	CS(=O)CCCN=C(S)SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3602.0	Standard polar	33892256
Iberin-cysteine,3TMS,isomer #1	CS(=O)CCCN=C(SCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)S[Si](C)(C)C	2572.8	Semi standard non polar	33892256
Iberin-cysteine,3TMS,isomer #1	CS(=O)CCCN=C(SCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)S[Si](C)(C)C	2975.0	Standard non polar	33892256
Iberin-cysteine,3TMS,isomer #1	CS(=O)CCCN=C(SCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)S[Si](C)(C)C	3241.4	Standard polar	33892256
Iberin-cysteine,3TMS,isomer #2	CS(=O)CCCN=C(S)SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2602.1	Semi standard non polar	33892256
Iberin-cysteine,3TMS,isomer #2	CS(=O)CCCN=C(S)SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2848.9	Standard non polar	33892256
Iberin-cysteine,3TMS,isomer #2	CS(=O)CCCN=C(S)SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3359.7	Standard polar	33892256
Iberin-cysteine,3TMS,isomer #3	CS(=O)CCCN=C(SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	2715.1	Semi standard non polar	33892256
Iberin-cysteine,3TMS,isomer #3	CS(=O)CCCN=C(SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	2998.6	Standard non polar	33892256
Iberin-cysteine,3TMS,isomer #3	CS(=O)CCCN=C(SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	3373.1	Standard polar	33892256
Iberin-cysteine,4TMS,isomer #1	CS(=O)CCCN=C(SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	2699.3	Semi standard non polar	33892256
Iberin-cysteine,4TMS,isomer #1	CS(=O)CCCN=C(SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	3129.9	Standard non polar	33892256
Iberin-cysteine,4TMS,isomer #1	CS(=O)CCCN=C(SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	2989.4	Standard polar	33892256
Iberin-cysteine,1TBDMS,isomer #1	CS(=O)CCCN=C(S)SCC(N)C(=O)O[Si](C)(C)C(C)(C)C	2662.8	Semi standard non polar	33892256
Iberin-cysteine,1TBDMS,isomer #2	CS(=O)CCCN=C(SCC(N)C(=O)O)S[Si](C)(C)C(C)(C)C	2760.4	Semi standard non polar	33892256
Iberin-cysteine,1TBDMS,isomer #3	CS(=O)CCCN=C(S)SCC(N[Si](C)(C)C(C)(C)C)C(=O)O	2683.4	Semi standard non polar	33892256
Iberin-cysteine,2TBDMS,isomer #1	CS(=O)CCCN=C(SCC(N)C(=O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	2987.3	Semi standard non polar	33892256
Iberin-cysteine,2TBDMS,isomer #1	CS(=O)CCCN=C(SCC(N)C(=O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3317.7	Standard non polar	33892256
Iberin-cysteine,2TBDMS,isomer #1	CS(=O)CCCN=C(SCC(N)C(=O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3825.0	Standard polar	33892256
Iberin-cysteine,2TBDMS,isomer #2	CS(=O)CCCN=C(S)SCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2915.8	Semi standard non polar	33892256
Iberin-cysteine,2TBDMS,isomer #2	CS(=O)CCCN=C(S)SCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3170.0	Standard non polar	33892256
Iberin-cysteine,2TBDMS,isomer #2	CS(=O)CCCN=C(S)SCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3588.0	Standard polar	33892256
Iberin-cysteine,2TBDMS,isomer #3	CS(=O)CCCN=C(SCC(N[Si](C)(C)C(C)(C)C)C(=O)O)S[Si](C)(C)C(C)(C)C	3020.4	Semi standard non polar	33892256
Iberin-cysteine,2TBDMS,isomer #3	CS(=O)CCCN=C(SCC(N[Si](C)(C)C(C)(C)C)C(=O)O)S[Si](C)(C)C(C)(C)C	3323.6	Standard non polar	33892256
Iberin-cysteine,2TBDMS,isomer #3	CS(=O)CCCN=C(SCC(N[Si](C)(C)C(C)(C)C)C(=O)O)S[Si](C)(C)C(C)(C)C	3629.7	Standard polar	33892256
Iberin-cysteine,2TBDMS,isomer #4	CS(=O)CCCN=C(S)SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3048.2	Semi standard non polar	33892256
Iberin-cysteine,2TBDMS,isomer #4	CS(=O)CCCN=C(S)SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3151.8	Standard non polar	33892256
Iberin-cysteine,2TBDMS,isomer #4	CS(=O)CCCN=C(S)SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3662.0	Standard polar	33892256
Iberin-cysteine,3TBDMS,isomer #1	CS(=O)CCCN=C(SCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3230.4	Semi standard non polar	33892256
Iberin-cysteine,3TBDMS,isomer #1	CS(=O)CCCN=C(SCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3693.2	Standard non polar	33892256
Iberin-cysteine,3TBDMS,isomer #1	CS(=O)CCCN=C(SCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3345.5	Standard polar	33892256
Iberin-cysteine,3TBDMS,isomer #2	CS(=O)CCCN=C(S)SCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3262.2	Semi standard non polar	33892256
Iberin-cysteine,3TBDMS,isomer #2	CS(=O)CCCN=C(S)SCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3480.6	Standard non polar	33892256
Iberin-cysteine,3TBDMS,isomer #2	CS(=O)CCCN=C(S)SCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3572.2	Standard polar	33892256
Iberin-cysteine,3TBDMS,isomer #3	CS(=O)CCCN=C(SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3375.4	Semi standard non polar	33892256
Iberin-cysteine,3TBDMS,isomer #3	CS(=O)CCCN=C(SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3648.5	Standard non polar	33892256
Iberin-cysteine,3TBDMS,isomer #3	CS(=O)CCCN=C(SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3434.9	Standard polar	33892256
Iberin-cysteine,4TBDMS,isomer #1	CS(=O)CCCN=C(SCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3581.9	Semi standard non polar	33892256
Iberin-cysteine,4TBDMS,isomer #1	CS(=O)CCCN=C(SCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3939.8	Standard non polar	33892256
Iberin-cysteine,4TBDMS,isomer #1	CS(=O)CCCN=C(SCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3247.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Iberin-cysteine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iberin-cysteine 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 - Iberin-cysteine 10V, Negative-QTOF	splash10-01q9-2590000000-13b91abcc47614670ef8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iberin-cysteine 20V, Negative-QTOF	splash10-03fs-2900000000-f270d58962776358e04f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iberin-cysteine 40V, Negative-QTOF	splash10-08fr-9600000000-ab9fc471493500cd149c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iberin-cysteine 10V, Positive-QTOF	splash10-000i-0590000000-de3051f5fbb76e1c45bc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iberin-cysteine 20V, Positive-QTOF	splash10-0a4i-5910000000-8752591e6c87aa277a84	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iberin-cysteine 40V, Positive-QTOF	splash10-0006-9300000000-a303b5f014e3cefd5716	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

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

FDB093726

KNApSAcK ID

Not Available

Chemspider ID

28557609

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78068909

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

Not Available

Showing metabocard for Iberin-cysteine (HMDB0240533)

MOL for HMDB0240533 (Iberin-cysteine)

3D MOL for HMDB0240533 (Iberin-cysteine)

3D SDF for HMDB0240533 (Iberin-cysteine)

3D-SDF for HMDB0240533 (Iberin-cysteine)

PDB for HMDB0240533 (Iberin-cysteine)

3D PDB for HMDB0240533 (Iberin-cysteine)

SMILES for HMDB0240533 (Iberin-cysteine)

INCHI for HMDB0240533 (Iberin-cysteine)

Structure for HMDB0240533 (Iberin-cysteine)

3D Structure for HMDB0240533 (Iberin-cysteine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra