NP-MRD: Showing NP-Card for Adenosine 2',3'-cyclic phosphate (NP0091518)

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Record Information

Version

2.0

Created at

2022-05-11 18:40:19 UTC

Updated at

2022-05-11 18:40:19 UTC

NP-MRD ID

NP0091518

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Adenosine 2',3'-cyclic phosphate

Description

Sedoheptulose, also known as D-altro-heptulose or volemulose, belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. The Crassulaceae, or orpine family, is a family of dicotyledons. Sedoheptulose is an extremely weak basic (essentially neutral) compound (based on its pKa). In humans, sedoheptulose is involved in pentose phosphate pathway. They are found worldwide, but mostly occur in the northern hemisphere and southern Africa, typically in dry and/or cold areas where water may be scarce. It also plays an important role as a transitory compound in the cyclic regeneration of D-ribulose for carbon dioxide fixation in plant photosynthesis. Sedoheptulose is a seven-carbon ketose sugar originally found in Sedum spectabile, a common perennial garden plant. As a result, this sugar is often found to be part of the human diet. It is one of the few heptoses found in nature. Later it was shown to be widely distributed in the plants of the Crassulaceae family. Adenosine 2',3'-cyclic phosphate was first documented in 1968 (PMID: 5731228). The family includes about 1,400 species in 33 genera.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 34 37  0  0  0  0  0  0  0  0999 V2000
    5.5401    0.5029   -0.4834 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674   -0.0764   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911   -1.3814    0.0102 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582   -1.9113    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414   -1.1576    0.0862 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976    0.1618   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452    0.7090   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766    2.0080   -0.6789 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590    2.2706   -0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997    1.1320   -0.3799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340    1.0138   -0.2771 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8143    0.9367    1.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948    0.1982    1.1379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0229    0.9733    1.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135    0.2542    2.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035   -0.1046   -0.2450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9146   -1.3371   -0.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771   -1.3594   -2.2085 P   0  0  2  0  0  5  0  0  0  0  0  0
   -3.7292   -0.8527   -2.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -2.8713   -2.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -0.2082   -2.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -0.2212   -0.8647 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0632    0.3105   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9287    1.1158    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115   -2.9736    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    3.2405   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    1.8890   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8098   -0.7709    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287    1.9432    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930    1.2077    2.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728   -0.6355    2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9735    0.6912   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902   -3.5414   -2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667   -1.1558   -0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 20  1  6
 18 19  2  0
 18 21  1  0
 21 22  1  0
  7  2  1  0
 22 11  1  0
 10  6  1  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  9 26  1  0
 11 27  1  6
 13 28  1  1
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  6
 20 33  1  0
 22 34  1  1
M  END


  Mrv0541 02241201472D          

 22 25  0  0  1  0            999 V2000
   14.1400   -5.3913    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.3195   -5.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1400   -4.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8044   -6.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0811   -5.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6686   -5.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9061   -5.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0811   -4.3228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3186   -5.0372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9061   -4.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5291   -6.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7753   -6.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8616   -5.2087    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
   16.1942   -4.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1942   -3.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4095   -4.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9246   -4.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4095   -3.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2380   -2.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4533   -2.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3186   -6.4662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9246   -5.6462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
  6  5  2  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  1  1  0  0  0
 16 14  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21  7  1  0  0  0  0
  3 17  1  0  0  0  0
 22  1  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0091518

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=NC=NC2=C1N=CN2C1OC(CO)C2OP(O)(=O)OC12

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)

> <INCHI_KEY>
KMYWVDDIPVNLME-UHFFFAOYSA-N

> <FORMULA>
C10H12N5O6P

> <MOLECULAR_WEIGHT>
329.2059

> <EXACT_MASS>
329.052519653

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
28.375450838587973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(6-amino-9H-purin-9-yl)-2-hydroxy-6-(hydroxymethyl)-tetrahydro-2H-2λ⁵-furo[3,4-d][1,3,2]dioxaphosphol-2-one

> <ALOGPS_LOGP>
-2.51

> <JCHEM_LOGP>
-3.8298289107849044

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.584307323434835

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7592537911346091

> <JCHEM_PKA_STRONGEST_BASIC>
4.9887015214332004

> <JCHEM_POLAR_SURFACE_AREA>
154.84

> <JCHEM_REFRACTIVITY>
70.2895

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(6-aminopurin-9-yl)-2-hydroxy-6-(hydroxymethyl)-tetrahydro-2λ⁵-furo[3,4-d][1,3,2]dioxaphosphol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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  P   UNK     0      26.395 -10.064   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0      24.863 -10.225   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      26.395  -8.524   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      25.768 -11.471   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      33.751 -10.737   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.981  -9.403   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.291 -10.737   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      33.751  -8.069   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      36.061  -9.403   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      35.291  -8.069   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      32.721 -11.881   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      31.314 -11.255   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      31.475  -9.723   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      30.229  -8.818   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      30.229  -7.278   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      28.764  -9.294   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.859  -8.048   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.764  -6.802   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.444  -5.296   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      26.979  -4.820   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      36.061 -12.070   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      27.859 -10.540   0.000  0.00  0.00           O+0
CONECT    1    2    3    4   22                                             
CONECT    2    1                                                            
CONECT    3    1   17                                                       
CONECT    4    1                                                            
CONECT    5    7   11    6                                                  
CONECT    6    8    5   13                                                  
CONECT    7    5    9   21                                                  
CONECT    8    6   10                                                       
CONECT    9    7   10                                                       
CONECT   10    8    9                                                       
CONECT   11    5   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    6   14                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14   18                                                       
CONECT   16   14   17   22                                                  
CONECT   17   16   18    3                                                  
CONECT   18   15   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21    7                                                            
CONECT   22    1   16                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

View in JSmol

Synonyms

Value	Source
beta-D-Sedoheptulose	ChEBI
D-Altro-heptulose	ChEBI
D-Sedoheptulose	ChEBI
Volemulose	ChEBI
b-D-Sedoheptulose	Generator
Β-D-sedoheptulose	Generator
b-D-Sedoheptulopyranose	HMDB
Β-D-sedoheptulopyranose	HMDB
D-Altroheptulose	HMDB
beta-D-Sedoheptulopyranose	HMDB
beta-D-Altro-2-heptulopyranose	HMDB
Β-D-altro-2-heptulopyranose	HMDB
2',3'-CAMP	HMDB
2',3'-Cyclic adenosine monophosphate	HMDB
Adenosine cyclic 2',3'-monophosphate	HMDB
Cyclic 2',3'-(hydrogen phosphate)-adenosine	HMDB
Cyclic 2',3'-AMP	HMDB
2',3'-Cyclic AMP	MeSH, HMDB
2',3'-Cyclic AMP, monosodium salt	MeSH, HMDB
Adenosine cyclic-2',3'-monophosphate	MeSH, HMDB
2',3'-Cyclic AMP, sodium salt	MeSH, HMDB
Adenosine cyclic 2,3 monophosphate	MeSH, HMDB
Adenosine 2',3'-cyclic phosphoric acid	Generator

Chemical Formula

C₁₀H₁₂N₅O₆P

Average Mass

329.2059 Da

Monoisotopic Mass

329.05252 Da

IUPAC Name

4-(6-amino-9H-purin-9-yl)-2-hydroxy-6-(hydroxymethyl)-tetrahydro-2H-2λ⁵-furo[3,4-d][1,3,2]dioxaphosphol-2-one

Traditional Name

4-(6-aminopurin-9-yl)-2-hydroxy-6-(hydroxymethyl)-tetrahydro-2λ⁵-furo[3,4-d][1,3,2]dioxaphosphol-2-one

CAS Registry Number

Not Available

SMILES

NC1=NC=NC2=C1N=CN2C1OC(CO)C2OP(O)(=O)OC12

InChI Identifier

InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)

InChI Key

KMYWVDDIPVNLME-UHFFFAOYSA-N

Experimental Spectra

Not Available

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

Not Available

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 c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
C-glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

sedoheptulose (CHEBI:27520 )

Physical Properties

State

Not Available

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
logP	-2.5	ALOGPS
logP	-3.8	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.76	ChemAxon
pKa (Strongest Basic)	4.99	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	154.84 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	70.29 m³·mol⁻¹	ChemAxon
Polarizability	28.38 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