Np mrd loader

Showing NP-Card for D-erythro-L-galacto-Nonulose (NP0337413)

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Record Information
Version2.0
Created at2024-09-11 10:45:03 UTC
Updated at2024-09-11 10:45:04 UTC
NP-MRD IDNP0337413
Secondary Accession NumbersNone
Natural Product Identification
Common NameD-erythro-L-galacto-Nonulose
DescriptionD-erythro-L-galacto-Nonulose 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. Based on a literature review very few articles have been published on D-erythro-L-galacto-Nonulose.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337413 (D-erythro-L-galacto-Nonulose)


  Mrv2104 05262313172D          

 54 53  0  0  0  0            999 V2000
   -2.6042   -1.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052   -1.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861   -2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3669   -1.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815   -3.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609   -3.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452   -2.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452   -3.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861   -3.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861   -4.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436   -4.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240   -3.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028   -3.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -2.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3290   -2.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6073   -3.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3290   -3.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851   -1.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841   -1.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -1.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219   -1.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078   -3.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290   -3.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -2.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -3.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -4.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457   -4.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655   -3.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867   -3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670   -2.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -2.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -2.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -3.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8411    2.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    2.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9628    2.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    2.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210    1.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1199    2.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2003    3.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052    3.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6840    2.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
Download

3D MOL for NP0337413 (D-erythro-L-galacto-Nonulose)

Download
3D SDF for NP0337413 (D-erythro-L-galacto-Nonulose)

  Mrv2104 05262313172D          

 54 53  0  0  0  0            999 V2000
   -2.6042   -1.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052   -1.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861   -2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3669   -1.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815   -3.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609   -3.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452   -2.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452   -3.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861   -3.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861   -4.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7224   -2.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2457   -4.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655   -3.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867   -3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670   -2.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -2.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0815   -3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -3.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5629    2.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6013    2.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199    2.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2003    3.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052    3.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    3.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840    2.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052    2.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 11 12  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 35  1  0  0  0  0
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 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 46  1  0  0  0  0
 39 52  1  0  0  0  0
 41 42  1  0  0  0  0
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 45 53  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
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 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337413

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC(O)C(O)C(O)C(O)C(O)C(O)C(=O)CO.OCC(O)C(O)C(O)C1OC(O)(CO)C(O)C1O.OCC(O)C(O)C1OC(O)(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/3C9H18O9/c10-1-3(12)4(13)7-5(14)6(15)8(16)9(17,2-11)18-7;10-1-3(12)4(13)5(14)7-6(15)8(16)9(17,2-11)18-7;10-1-3(12)5(14)7(16)9(18)8(17)6(15)4(13)2-11/h2*3-8,10-17H,1-2H2;3,5-12,14-18H,1-2H2

> <INCHI_KEY>
DKEWTUYUAFDQSI-UHFFFAOYNA-N

> <FORMULA>
C27H54O27

> <MOLECULAR_WEIGHT>
810.702

> <EXACT_MASS>
810.285246479

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
24.42152323895904

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,4,5,6,7,8,9-octahydroxynonan-2-one; 1-[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]butane-1,2,3,4-tetrol; 2-(hydroxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2,3,4,5-tetrol

> <JCHEM_LOGP>
-4.649004144

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.394283712721888

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.282247537207034

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974219058507387

> <JCHEM_POLAR_SURFACE_AREA>
171.07

> <JCHEM_REFRACTIVITY>
54.24829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,3,4,5,6,7,8,9-octahydroxynonan-2-one; 1-[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]butane-1,2,3,4-tetrol; 2-(hydroxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337413 (D-erythro-L-galacto-Nonulose)
Download
PDB for NP0337413 (D-erythro-L-galacto-Nonulose)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0      -4.861  -2.393   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.356  -2.393   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.254  -3.739   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.152  -2.393   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.019  -6.881   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.674  -6.133   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -6.058  -4.637   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.058  -6.133   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.254  -6.881   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -7.254  -8.377   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -4.561  -8.377   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.711  -6.881   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.365  -6.133   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.215  -4.637   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -9.947  -4.038   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.451  -4.487   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.600  -6.133   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.947  -6.731   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.759  -2.093   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.264  -2.093   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.366  -3.440   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.468  -2.093   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.601  -6.582   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.947  -5.833   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.563  -4.338   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.563  -5.833   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.366  -6.582   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.366  -8.077   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.059  -8.077   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.909  -6.582   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.255  -5.833   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.405  -4.338   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.673  -3.739   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.169  -4.188   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.019  -5.833   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.673  -6.432   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.271   8.377   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.766   8.377   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.664   7.031   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.561   8.377   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.570   3.889   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.917   4.637   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.318   1.047   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.065   2.992   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.664   3.889   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.766   5.236   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -0.973   2.393   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.122   3.889   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.224   4.637   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.374   6.133   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -6.356   6.731   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.861   6.282   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.010   4.637   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -6.356   4.038   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7   16                                             
CONECT    4    3                                                            
CONECT    5    6   13                                                       
CONECT    6    5                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12    8   11   13                                                  
CONECT   13    5   12   14                                                  
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16    3   15   17                                                  
CONECT   17    9   16   18                                                  
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   19   21                                                       
CONECT   21   20   22   34                                                  
CONECT   22   21                                                            
CONECT   23   24   31                                                       
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   25   27   30                                                  
CONECT   27   26   28   35                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   26   29   31                                                  
CONECT   31   23   30   32                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   21   33   35                                                  
CONECT   35   27   34   36                                                  
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38   37   39                                                       
CONECT   39   38   40   46   52                                             
CONECT   40   39                                                            
CONECT   41   42   49                                                       
CONECT   42   41                                                            
CONECT   43   44                                                            
CONECT   44   43   45   48                                                  
CONECT   45   44   46   53                                                  
CONECT   46   39   45                                                       
CONECT   47   48                                                            
CONECT   48   44   47   49                                                  
CONECT   49   41   48   50                                                  
CONECT   50   49                                                            
CONECT   51   52                                                            
CONECT   52   39   51   53                                                  
CONECT   53   45   52   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END

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3D PDB for NP0337413 (D-erythro-L-galacto-Nonulose)
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SMILES for NP0337413 (D-erythro-L-galacto-Nonulose)
OCC(O)C(O)C(O)C(O)C(O)C(O)C(=O)CO.OCC(O)C(O)C(O)C1OC(O)(CO)C(O)C1O.OCC(O)C(O)C1OC(O)(CO)C(O)C(O)C1O
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INCHI for NP0337413 (D-erythro-L-galacto-Nonulose)
InChI=1/3C9H18O9/c10-1-3(12)4(13)7-5(14)6(15)8(16)9(17,2-11)18-7;10-1-3(12)4(13)5(14)7-6(15)8(16)9(17,2-11)18-7;10-1-3(12)5(14)7(16)9(18)8(17)6(15)4(13)2-11/h2*3-8,10-17H,1-2H2;3,5-12,14-18H,1-2H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC27H54O27
Average Mass810.7020 Da
Monoisotopic Mass810.28525 Da
IUPAC Name1,3,4,5,6,7,8,9-octahydroxynonan-2-one; 1-[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]butane-1,2,3,4-tetrol; 2-(hydroxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2,3,4,5-tetrol
Traditional Name1,3,4,5,6,7,8,9-octahydroxynonan-2-one; 1-[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]butane-1,2,3,4-tetrol; 2-(hydroxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2,3,4,5-tetrol
CAS Registry NumberNot Available
SMILES
OCC(O)C(O)C(O)C(O)C(O)C(O)C(=O)CO.OCC(O)C(O)C(O)C1OC(O)(CO)C(O)C1O.OCC(O)C(O)C1OC(O)(CO)C(O)C(O)C1O
InChI Identifier
InChI=1/3C9H18O9/c10-1-3(12)4(13)7-5(14)6(15)8(16)9(17,2-11)18-7;10-1-3(12)4(13)5(14)7-6(15)8(16)9(17,2-11)18-7;10-1-3(12)5(14)7(16)9(18)8(17)6(15)4(13)2-11/h2*3-8,10-17H,1-2H2;3,5-12,14-18H,1-2H2
InChI KeyDKEWTUYUAFDQSI-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentC-glycosyl compounds  
Alternative Parents
Substituents
  • C-glycosyl compound
    • 

  • Acyloin
    • 

  • Beta-hydroxy ketone
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Sugar alcohol
    • 

  • Alpha-hydroxy ketone
    • 

  • Tetrahydrofuran
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Hemiacetal
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Primary alcohol
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-4.6ChemAxon
pKa (Strongest Acidic)10.28ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area171.07 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity54.25 m³·mol⁻¹ChemAxon
Polarizability24.42 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available