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Showing NP-Card for N-Acetylgalactosaminyl lactose (NP0338668)

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Record Information
Version2.0
Created at2024-09-11 16:51:30 UTC
Updated at2024-09-11 16:51:31 UTC
NP-MRD IDNP0338668
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-Acetylgalactosaminyl lactose
DescriptionN-Acetylgalactosaminyl lactose belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Based on a literature review a small amount of articles have been published on N-Acetylgalactosaminyl lactose.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338668 (N-Acetylgalactosaminyl lactose)


  Mrv2104 05262319232D          

 37 39  0  0  0  0            999 V2000
    0.3830    1.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314    0.7072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3314   -0.1179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3830   -0.5304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0975   -0.1179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0975    0.7072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8120   -0.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -1.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459   -0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    3.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    3.1822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0976    2.3571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8120    1.9446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5265    2.3571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5265    3.1822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8120    1.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    1.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    3.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314    3.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    1.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699    5.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555    4.8322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9555    4.0071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6699    3.5946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3844    4.0071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3844    4.8322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0989    5.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699    2.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    3.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    5.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265    4.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989    3.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 21  1  6  0  0  0
  5  7  1  6  0  0  0
  4  8  1  1  0  0  0
  3  9  1  1  0  0  0
  2 10  1  1  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 34  1  1  0  0  0
 18 21  1  1  0  0  0
 17 22  1  1  0  0  0
 16 23  1  1  0  0  0
 23 24  1  0  0  0  0
 19 25  1  6  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 29 33  1  1  0  0  0
 28 34  1  6  0  0  0
 27 35  1  1  0  0  0
 35 36  1  0  0  0  0
 30 37  1  6  0  0  0
M  END
Download

3D MOL for NP0338668 (N-Acetylgalactosaminyl lactose)

Download
3D SDF for NP0338668 (N-Acetylgalactosaminyl lactose)

  Mrv2104 05262319232D          

 37 39  0  0  0  0            999 V2000
    0.3830    1.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314    0.7072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3314   -0.1179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3830   -0.5304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0975   -0.1179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0975    0.7072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8120   -0.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -1.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459   -0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    3.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    3.1822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0976    2.3571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8120    1.9446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5265    2.3571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5265    3.1822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8120    1.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    1.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    3.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314    3.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    1.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699    5.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555    4.8322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9555    4.0071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6699    3.5946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3844    4.0071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3844    4.8322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0989    5.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699    2.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    3.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    5.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265    4.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989    3.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 21  1  6  0  0  0
  5  7  1  6  0  0  0
  4  8  1  1  0  0  0
  3  9  1  1  0  0  0
  2 10  1  1  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 34  1  1  0  0  0
 18 21  1  1  0  0  0
 17 22  1  1  0  0  0
 16 23  1  1  0  0  0
 23 24  1  0  0  0  0
 19 25  1  6  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 29 33  1  1  0  0  0
 28 34  1  6  0  0  0
 27 35  1  1  0  0  0
 35 36  1  0  0  0  0
 30 37  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0338668

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C20H35NO16/c1-5(25)21-9-12(28)10(26)6(2-22)34-19(9)37-17-11(27)7(3-23)35-20(15(17)31)36-16-8(4-24)33-18(32)14(30)13(16)29/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15-,16-,17+,18-,19-,20+/s2

> <INCHI_KEY>
CRTJRHPGCOAOQC-OSRKWDACNA-N

> <FORMULA>
C20H35NO16

> <MOLECULAR_WEIGHT>
545.491

> <EXACT_MASS>
545.195584051

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
51.84469906249761

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,5R,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <JCHEM_LOGP>
-6.762245703000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.86385180217082

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.188653176663143

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5178949358789793

> <JCHEM_POLAR_SURFACE_AREA>
277.54999999999995

> <JCHEM_REFRACTIVITY>
111.85129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
αGalNAc(1->3)βGal(1->4)βGlc

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338668 (N-Acetylgalactosaminyl lactose)
Download
PDB for NP0338668 (N-Acetylgalactosaminyl lactose)
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       0.715   2.090   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.619   1.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.619  -0.220   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.715  -0.990   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.049  -0.220   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.049   1.320   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       3.382  -0.990   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       0.715  -2.530   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.952  -0.990   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.952   2.090   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.286   1.320   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.716  -0.220   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.050  -0.990   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.716   1.320   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.382   6.710   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.049   5.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.049   4.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.382   3.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.716   4.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.716   5.940   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.382   2.090   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.715   3.630   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.715   6.710   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.619   5.940   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.050   3.630   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.717   9.790   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.384   9.020   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.384   7.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.717   6.710   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.051   7.480   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.051   9.020   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.385   9.790   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.717   5.170   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.050   6.710   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.050   9.790   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.716   9.020   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      11.385   6.710   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    1    5   21                                                  
CONECT    7    5   12                                                       
CONECT    8    4                                                            
CONECT    9    3                                                            
CONECT   10    2   11                                                       
CONECT   11   10                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   16   20                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20   25                                                  
CONECT   20   15   19   34                                                  
CONECT   21    6   18                                                       
CONECT   22   17                                                            
CONECT   23   16   24                                                       
CONECT   24   23                                                            
CONECT   25   19                                                            
CONECT   26   27   31                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29   34                                                  
CONECT   29   28   30   33                                                  
CONECT   30   29   31   37                                                  
CONECT   31   26   30   32                                                  
CONECT   32   31                                                            
CONECT   33   29                                                            
CONECT   34   20   28                                                       
CONECT   35   27   36                                                       
CONECT   36   35                                                            
CONECT   37   30                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

Download
3D PDB for NP0338668 (N-Acetylgalactosaminyl lactose)
Download
SMILES for NP0338668 (N-Acetylgalactosaminyl lactose)
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O
Download
INCHI for NP0338668 (N-Acetylgalactosaminyl lactose)
InChI=1/C20H35NO16/c1-5(25)21-9-12(28)10(26)6(2-22)34-19(9)37-17-11(27)7(3-23)35-20(15(17)31)36-16-8(4-24)33-18(32)14(30)13(16)29/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15-,16-,17+,18-,19-,20+/s2
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC20H35NO16
Average Mass545.4910 Da
Monoisotopic Mass545.19558 Da
IUPAC NameN-[(2R,3R,4R,5R,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Traditional NameαGalNAc(1->3)βGal(1->4)βGlc
CAS Registry NumberNot Available
SMILES
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O
InChI Identifier
InChI=1/C20H35NO16/c1-5(25)21-9-12(28)10(26)6(2-22)34-19(9)37-17-11(27)7(3-23)35-20(15(17)31)36-16-8(4-24)33-18(32)14(30)13(16)29/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15-,16-,17+,18-,19-,20+/s2
InChI KeyCRTJRHPGCOAOQC-OSRKWDACNA-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 oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentOligosaccharides  
Alternative Parents
Substituents
  • Oligosaccharide
    • 

  • N-acyl-alpha-hexosamine
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Oxane
    • 

  • Acetamide
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Secondary alcohol
    • 

  • Hemiacetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Acetal
    • 

  • Polyol
    • 

  • Organopnictogen compound
    • 

  • Primary alcohol
    • 

  • Organic nitrogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
  • alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp (CHEBI:62336  )
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-6.8ChemAxon
pKa (Strongest Acidic)11.19ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area277.55 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity111.85 m³·mol⁻¹ChemAxon
Polarizability51.84 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 References