MiMeDB: Showing metabocard for Cadystin B (MMDBc0003703)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 21:37:16 UTC

Update Date

2022-08-31 06:21:22 UTC

Metabolite ID

MMDBc0003703

Metabolite Identification

Common Name

Cadystin B

Description

phytochelatin 2, also known as PC2 or (g-glu-cys)2-gly, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review a significant number of articles have been published on phytochelatin 2.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142123372D          

 39 38  0  0  1  0            999 V2000
   -1.6204   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9059    0.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375   -3.1895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1914   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -3.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.7605    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -4.4270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -2.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.9355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
  8 19  1  1  0  0  0
 20  5  1  4  0  0  0
 20 15  2  0  0  0  0
 10 21  1  1  0  0  0
 21 13  2  0  0  0  0
 11 22  1  1  0  0  0
 22 12  2  0  0  0  0
  9 23  1  6  0  0  0
 23 16  2  0  0  0  0
 12 24  1  4  0  0  0
 13 25  1  4  0  0  0
 26 14  2  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 16 29  1  4  0  0  0
 30 17  2  0  0  0  0
 31 17  1  0  0  0  0
 32 18  2  0  0  0  0
 33 18  1  0  0  0  0
 34  6  1  0  0  0  0
 35  7  1  0  0  0  0
  8 36  1  1  0  0  0
  9 37  1  6  0  0  0
 10 38  1  1  0  0  0
 11 39  1  1  0  0  0
M  END


  Mrv1652305142123372D          

 39 38  0  0  1  0            999 V2000
   -1.6204   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9059    0.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375   -3.1895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1914   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -3.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.7605    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -4.4270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -2.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.9355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
  8 19  1  1  0  0  0
 20  5  1  4  0  0  0
 20 15  2  0  0  0  0
 10 21  1  1  0  0  0
 21 13  2  0  0  0  0
 11 22  1  1  0  0  0
 22 12  2  0  0  0  0
  9 23  1  6  0  0  0
 23 16  2  0  0  0  0
 12 24  1  4  0  0  0
 13 25  1  4  0  0  0
 26 14  2  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 16 29  1  4  0  0  0
 30 17  2  0  0  0  0
 31 17  1  0  0  0  0
 32 18  2  0  0  0  0
 33 18  1  0  0  0  0
 34  6  1  0  0  0  0
 35  7  1  0  0  0  0
  8 36  1  1  0  0  0
  9 37  1  6  0  0  0
 10 38  1  1  0  0  0
 11 39  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0003703

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](N)(CCC(O)=N[C@@]([H])(CS)C(O)=N[C@@]([H])(CCC(O)=N[C@@]([H])(CS)C(O)=NCC(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H29N5O10S2/c19-8(17(30)31)1-3-12(24)22-11(7-35)16(29)23-9(18(32)33)2-4-13(25)21-10(6-34)15(28)20-5-14(26)27/h8-11,34-35H,1-7,19H2,(H,20,28)(H,21,25)(H,22,24)(H,23,29)(H,26,27)(H,30,31)(H,32,33)/t8-,9-,10-,11-/m0/s1

> <INCHI_KEY>
CGZITCMVSSNQPE-NAKRPEOUSA-N

> <FORMULA>
C18H29N5O10S2

> <MOLECULAR_WEIGHT>
539.58

> <EXACT_MASS>
539.135584502

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
52.069156336046305

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-3.0953012366130697

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9623111206299972

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8413817771600822

> <JCHEM_PKA_STRONGEST_BASIC>
9.536201316119222

> <JCHEM_POLAR_SURFACE_AREA>
268.28

> <JCHEM_REFRACTIVITY>
124.3132

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-sulfanylethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0      -3.025  -5.954   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.691  -6.724   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.692   0.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.691   2.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.644  -6.724   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.358  -6.724   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.691   0.976   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.310  -5.954   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.357  -5.954   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.357  -1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.026   0.976   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.025   0.206   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.310  -4.414   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.692  -5.954   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -4.358  -8.264   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      -4.358   0.976   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -0.357   0.206   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       0.976  -6.724   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       3.644  -3.644   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      -0.357  -4.414   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.691  -2.104   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.359   0.206   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -7.026   2.516   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.025  -1.334   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.976  -3.644   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -7.026  -6.724   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.692  -4.414   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.977   0.206   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.311  -2.104   0.000  0.00  0.00           O+0
HETATM   34  S   UNK     0      -0.357   3.286   0.000  0.00  0.00           S+0
HETATM   35  S   UNK     0       3.644  -8.264   0.000  0.00  0.00           S+0
HETATM   36  H   UNK     0      -4.358  -5.184   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.644  -0.564   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.025   1.746   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.644  -5.184   0.000  0.00  0.00           H+0
CONECT    1    3    8                                                       
CONECT    2    4    9                                                       
CONECT    3    1   12                                                       
CONECT    4    2   13                                                       
CONECT    5   14   20                                                       
CONECT    6   10   34                                                       
CONECT    7   11   35                                                       
CONECT    8    1   17   19   36                                             
CONECT    9    2   18   23   37                                             
CONECT   10    6   15   21   38                                             
CONECT   11    7   16   22   39                                             
CONECT   12    3   22   24                                                  
CONECT   13    4   21   25                                                  
CONECT   14    5   26   27                                                  
CONECT   15   10   20   28                                                  
CONECT   16   11   23   29                                                  
CONECT   17    8   30   31                                                  
CONECT   18    9   32   33                                                  
CONECT   19    8                                                            
CONECT   20    5   15                                                       
CONECT   21   10   13                                                       
CONECT   22   11   12                                                       
CONECT   23    9   16                                                       
CONECT   24   12                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   14                                                            
CONECT   28   15                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   17                                                            
CONECT   32   18                                                            
CONECT   33   18                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   76    0
END

Synonyms

Value	Source
(gamma-Glu-cys)2-gly	ChEBI
GammaGlu-cys-gammaglu-cys-gly	ChEBI
H-(gamma-Glu-cys)2-gly-OH	ChEBI
H-gamma-L-Glu-L-cys-gamma-L-glu-L-cys-gly-OH	ChEBI
PC2	ChEBI
(g-Glu-cys)2-gly	Generator
(Γ-glu-cys)2-gly	Generator
H-(g-Glu-cys)2-gly-OH	Generator
H-(Γ-glu-cys)2-gly-OH	Generator
H-g-L-Glu-L-cys-g-L-glu-L-cys-gly-OH	Generator
H-Γ-L-glu-L-cys-γ-L-glu-L-cys-gly-OH	Generator

Molecular Formula

C₁₈H₂₉N₅O₁₀S₂

Average Mass

539.58

Monoisotopic Mass

539.135584502

IUPAC Name

(2S)-2-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl]-C-hydroxycarbonimidoyl}butanoic acid

Traditional Name

(2S)-2-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-sulfanylethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CCC(O)=N[C@@]([H])(CS)C(O)=N[C@@]([H])(CCC(O)=N[C@@]([H])(CS)C(O)=NCC(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C18H29N5O10S2/c19-8(17(30)31)1-3-12(24)22-11(7-35)16(29)23-9(18(32)33)2-4-13(25)21-10(6-34)15(28)20-5-14(26)27/h8-11,34-35H,1-7,19H2,(H,20,28)(H,21,25)(H,22,24)(H,23,29)(H,26,27)(H,30,31)(H,32,33)/t8-,9-,10-,11-/m0/s1

InChI Key

CGZITCMVSSNQPE-NAKRPEOUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Gamma-glutamyl alpha peptide
N-acylglutathione
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Tricarboxylic acid or derivatives
N-acyl-amine
Fatty acyl
Fatty amide
Amino acid
Carboxamide group
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxylic acid
Alkylthiol
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Primary amine
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

phytochelatin (CHEBI:64744 )
pentapeptide (CHEBI:64744 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.052 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-3.1	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	1.84	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	268.28 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	124.31 m³·mol⁻¹	ChemAxon
Polarizability	52.07 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28184670

KEGG Compound ID

C02755

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14704021

PDB ID

Not Available

ChEBI ID

64744

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Cadystin B (MMDBc0003703)

MOL for #<Metabolite:0x00007fecaf508b80>

3D MOL for #<Metabolite:0x00007fecaf508b80>

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3D-SDF for #<Metabolite:0x00007fecaf508b80>

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Structure for #<Metabolite:0x00007fecaf508b80>

3D Structure for #<Metabolite:0x00007fecaf508b80>