NP-MRD: Showing NP-Card for (R)-2-Benzylsuccinate (NP0000726)

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Record Information

Version

2.0

Created at

2009-04-06 16:19:40 UTC

Updated at

2024-09-03 04:18:15 UTC

NP-MRD ID

NP0000726

Natural Product DOI

https://doi.org/10.57994/1337

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(R)-2-Benzylsuccinate

Description

(R)-2-Benzylsuccinate is an aromatic compounds that is an intermediate in Benzoate degradation via CoA ligation. Biodegradation of aromatic compounds is a common process in anoxic environments. The many natural and synthetic aromatic compounds found in the environment are usually degraded by anaerobic microorganisms into only few central intermediates, prior to ring cleavage. Benzoyl-CoA is the most important of these intermediates since a large number of compounds, including chloro-, nitro-, and aminobenzoates, aromatic hydrocarbons, and phenolic compounds, are initially converted to benzoyl-CoA prior to ring reduction and cleavage. (R)-2-Benzylsuccinate can be generated from toluene via the enzyme benzylsuccinate synthase (EC 4.1.99.11). It is then converted to Benzylsuccinyl-CoA via the enzyme benzylsuccinate CoA-transferase BbsE subunit (EC 2.8.3.15).

Structure

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


     RDKit          2D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -1.6583    3.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622    1.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294    2.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1990    0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358   -0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091   -0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176   -0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    1.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9710    0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588   -0.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321   -1.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2725   -2.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456   -2.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764   -3.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926    3.6452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962    0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257    0.0165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624   -1.4102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779    0.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -1.8433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    2.4506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686    3.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976    1.3692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733   -1.5651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -2.4916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   -4.9149    0.0000 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
 12  7  1  0
  3 16  1  0
  4 17  1  6
  4 18  1  0
  5 19  1  1
  6 20  1  1
  6 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 15 27  1  0
M  END
> <DATABASE_ID>
NP0000726

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@]([H])(C(=O)O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1

> <INCHI_KEY>
GTOFKXZQQDSVFH-VIFPVBQESA-N

> <FORMULA>
C11H12O4

> <MOLECULAR_WEIGHT>
208.2106

> <EXACT_MASS>
208.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.520240094295538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-benzylbutanedioic acid

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.7228759486666667

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.7683640440259465

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2465078579795295

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
52.807500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
l-benzylsuccinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0      -3.654   0.598  -1.417  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.511   1.095  -1.289  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.398   2.492  -1.363  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.325   0.236  -1.066  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.294  -0.168   0.407  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.099  -1.049   0.689  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.183  -0.417   0.402  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.761  -0.524  -0.837  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.976   0.065  -1.139  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.631   0.783  -0.174  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.076   0.905   1.071  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.842   0.303   1.367  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.507  -0.976   0.669  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.329  -0.580   1.531  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.795  -2.161   0.008  0.00  0.00           O+0
HETATM   16  H   UNK     0      -2.431   2.991  -0.464  0.00  0.00           H+0
HETATM   17  H   UNK     0      -0.380   0.717  -1.328  0.00  0.00           H+0
HETATM   18  H   UNK     0      -1.464  -0.676  -1.691  0.00  0.00           H+0
HETATM   19  H   UNK     0      -1.317   0.730   1.037  0.00  0.00           H+0
HETATM   20  H   UNK     0      -0.184  -1.357   1.760  0.00  0.00           H+0
HETATM   21  H   UNK     0      -0.249  -1.980   0.068  0.00  0.00           H+0
HETATM   22  H   UNK     0       1.279  -1.082  -1.634  0.00  0.00           H+0
HETATM   23  H   UNK     0       3.428  -0.024  -2.123  0.00  0.00           H+0
HETATM   24  H   UNK     0       4.585   1.271  -0.339  0.00  0.00           H+0
HETATM   25  H   UNK     0       3.580   1.464   1.832  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.410   0.403   2.349  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.813  -3.060   0.461  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2   16                                                       
CONECT    4    2    5   17   18                                             
CONECT    5    4    6   13   19                                             
CONECT    6    5    7   20   21                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9   11   24                                                  
CONECT   11   10   12   25                                                  
CONECT   12   11    7   26                                                  
CONECT   13    5   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   27                                                       
CONECT   16    3                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19    5                                                            
CONECT   20    6                                                            
CONECT   21    6                                                            
CONECT   22    8                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   12                                                            
CONECT   27   15                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

COMPND    HMDB0012127
HETATM    1  O1  UNL     1       2.782  -1.619   0.646  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.565  -1.083  -0.460  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.053  -1.749  -1.598  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.851   0.171  -0.694  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.333   0.821   0.563  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.363  -0.026   1.311  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.846  -0.376   0.549  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.967   0.445   0.564  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.109   0.126  -0.142  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.195  -1.024  -0.897  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.090  -1.844  -0.918  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.936  -1.521  -0.204  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.829   2.170   0.253  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.854   2.641  -0.910  1.00  0.00           O  
HETATM   15  O4  UNL     1       0.307   2.953   1.267  1.00  0.00           O  
HETATM   16  H1  UNL     1       3.859  -1.319  -2.039  1.00  0.00           H  
HETATM   17  H2  UNL     1       0.987  -0.070  -1.378  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.505   0.895  -1.237  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.258   0.986   1.196  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.052   0.563   2.231  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.877  -0.910   1.738  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.936   1.369   1.154  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.977   0.778  -0.120  1.00  0.00           H  
HETATM   24  H9  UNL     1      -4.090  -1.285  -1.457  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.121  -2.764  -1.506  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.076  -2.180  -0.228  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.130   3.853   1.107  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   16
CONECT    4    5   17   18
CONECT    5    6   13   19
CONECT    6    7   20   21
CONECT    7    8    8   12
CONECT    8    9   22
CONECT    9   10   10   23
CONECT   10   11   24
CONECT   11   12   12   25
CONECT   12   26
CONECT   13   14   14   15
CONECT   15   27
END

View in JSmol

Synonyms

Value	Source
(R)-2-Benzylsuccinic acid	Generator
(2R)-2-Benzylsuccinic acid	HMDB
L-Benzylsuccinate	HMDB
L-Benzylsuccinic acid	HMDB
(2S)-2-Benzylbutanedioate	HMDB

Chemical Formula

C₁₁H₁₂O₄

Average Mass

208.2106 Da

Monoisotopic Mass

208.07356 Da

IUPAC Name

(2S)-2-benzylbutanedioic acid

Traditional Name

l-benzylsuccinic acid

CAS Registry Number

884-33-3

SMILES

[H]OC(=O)C([H])([H])[C@@]([H])(C(=O)O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1

InChI Key

GTOFKXZQQDSVFH-VIFPVBQESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-05-03	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-05-03	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-05-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, CD3OD, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-05-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-05-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, ethanol, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, ethanol, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, ethanol, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.133705802, CD₃OD, simulated)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-05-03	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Solid

Experimental 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

Predicted Properties

Property	Value	Source
Water Solubility	1.47 g/L	ALOGPS
logP	1.43	ALOGPS
logP	1.72	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	4.25	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	52.81 m³·mol⁻¹	ChemAxon
Polarizability	20.52 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon