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Showing NP-Card for dTDP-D-galactose (NP0334770)

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Record Information
Version2.0
Created at2024-09-10 19:53:14 UTC
Updated at2024-09-10 19:53:14 UTC
NP-MRD IDNP0334770
Secondary Accession NumbersNone
Natural Product Identification
Common NamedTDP-D-galactose
DescriptionDTDP-D-galactose belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. DTDP-D-galactose is an extremely weak basic (essentially neutral) compound (based on its pKa). DTDP-D-galactose exists in all living organisms, ranging from bacteria to humans.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334770 (dTDP-D-galactose)


  Mrv0541 02231220542D          

 36 38  0  0  1  0            999 V2000
   16.6934  -10.0705    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.4080   -8.8330    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.9231   -6.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2645  -10.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7622   -8.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6934  -10.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2645  -13.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8355  -12.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6934  -12.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1225   -8.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8355  -10.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6934   -9.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5185  -10.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3711   -6.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9955   -8.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8684  -10.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8205   -9.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0724   -3.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0657   -5.4372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2218   -4.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5906   -7.5185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8369   -7.1830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1427   -6.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7302   -6.1910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2645  -12.5456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5500  -12.1331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9789  -12.1331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5500  -11.3080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9789  -11.3080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1225   -7.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8355  -10.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5807   -4.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8861   -5.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9164   -4.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7368   -3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4314   -3.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 16  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
 21  5  1  6  0  0  0
 29  6  1  6  0  0  0
 25  7  1  1  0  0  0
 26  8  1  1  0  0  0
 27  9  1  6  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 14 33  2  0  0  0  0
 18 35  2  0  0  0  0
 24 19  1  1  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 33  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 30  1  1  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  1  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
Download

3D MOL for NP0334770 (dTDP-D-galactose)

Download
3D SDF for NP0334770 (dTDP-D-galactose)

  Mrv0541 02231220542D          

 36 38  0  0  1  0            999 V2000
   16.6934  -10.0705    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.4080   -8.8330    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.9231   -6.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2645  -10.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7622   -8.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6934  -10.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2645  -13.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8355  -12.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6934  -12.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1225   -8.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8355  -10.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6934   -9.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5185  -10.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3711   -6.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9955   -8.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8684  -10.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8205   -9.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0724   -3.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0657   -5.4372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2218   -4.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5906   -7.5185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8369   -7.1830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1427   -6.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7302   -6.1910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2645  -12.5456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5500  -12.1331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9789  -12.1331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5500  -11.3080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9789  -11.3080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1225   -7.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8355  -10.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5807   -4.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8861   -5.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9164   -4.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7368   -3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4314   -3.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 16  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
 21  5  1  6  0  0  0
 29  6  1  6  0  0  0
 25  7  1  1  0  0  0
 26  8  1  1  0  0  0
 27  9  1  6  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 14 33  2  0  0  0  0
 18 35  2  0  0  0  0
 24 19  1  1  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 33  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 30  1  1  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  1  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334770

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11-,12-,13+,15+/m0/s1

> <INCHI_KEY>
YSYKRGRSMLTJNL-OAOVJFGZSA-N

> <FORMULA>
C16H26N2O16P2

> <MOLECULAR_WEIGHT>
564.329

> <EXACT_MASS>
564.075755818

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
47.085173578867696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy}({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-3.700419526333333

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.156333402286776

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326050330379106

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810995834520586

> <JCHEM_POLAR_SURFACE_AREA>
271.30999999999995

> <JCHEM_REFRACTIVITY>
109.30219999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy({hydroxy[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334770 (dTDP-D-galactose)
Download
PDB for NP0334770 (dTDP-D-galactose)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  P   UNK     0      31.161 -18.798   0.000  0.00  0.00           P+0
HETATM    2  P   UNK     0      32.495 -16.488   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0      35.323 -11.877   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      28.494 -20.338   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      36.889 -15.541   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      31.161 -20.338   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      28.494 -24.958   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      25.826 -23.418   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      31.161 -23.418   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      33.829 -15.718   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      25.826 -18.798   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      31.161 -17.258   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      32.701 -18.798   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      39.893 -11.234   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      31.725 -15.155   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      29.621 -18.798   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      33.265 -17.822   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      39.335  -5.929   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      37.456 -10.149   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      39.614  -8.581   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      36.569 -14.035   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      35.162 -13.408   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.600 -12.890   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.830 -11.557   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.494 -23.418   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.160 -22.648   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.827 -22.648   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.160 -21.108   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.827 -21.108   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.829 -14.178   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.826 -20.338   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      36.551  -8.903   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      38.987  -9.989   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.177  -7.497   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      38.709  -7.336   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      36.272  -6.251   0.000  0.00  0.00           C+0
CONECT    1    6   12   13   16                                             
CONECT    2   10   12   15   17                                             
CONECT    3   22   24                                                       
CONECT    4   28   29                                                       
CONECT    5   21                                                            
CONECT    6    1   29                                                       
CONECT    7   25                                                            
CONECT    8   26                                                            
CONECT    9   27                                                            
CONECT   10    2   30                                                       
CONECT   11   31                                                            
CONECT   12    1    2                                                       
CONECT   13    1                                                            
CONECT   14   33                                                            
CONECT   15    2                                                            
CONECT   16    1                                                            
CONECT   17    2                                                            
CONECT   18   35                                                            
CONECT   19   24   32   33                                                  
CONECT   20   33   35                                                       
CONECT   21    5   22   23                                                  
CONECT   22    3   21   30                                                  
CONECT   23   21   24                                                       
CONECT   24    3   19   23                                                  
CONECT   25    7   26   27                                                  
CONECT   26    8   25   28                                                  
CONECT   27    9   25   29                                                  
CONECT   28    4   26   31                                                  
CONECT   29    4    6   27                                                  
CONECT   30   10   22                                                       
CONECT   31   11   28                                                       
CONECT   32   19   34                                                       
CONECT   33   14   19   20                                                  
CONECT   34   32   35   36                                                  
CONECT   35   18   20   34                                                  
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

Download
3D PDB for NP0334770 (dTDP-D-galactose)
Download
SMILES for NP0334770 (dTDP-D-galactose)
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O
Download
INCHI for NP0334770 (dTDP-D-galactose)
InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11-,12-,13+,15+/m0/s1
Download
View in JSmol
Synonyms
ValueSource
Deoxythymidine diphosphate-D-galactoseHMDB
Thymidine 5'-[3-(D-galactopyranosyl) dihydrogen diphosphate]HMDB
dTDP-D-GalactoseKEGG
Chemical FormulaC16H26N2O16P2
Average Mass564.3290 Da
Monoisotopic Mass564.07576 Da
IUPAC Name{[hydroxy({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy}({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid
Traditional Name[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy({hydroxy[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl}oxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O
InChI Identifier
InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11-,12-,13+,15+/m0/s1
InChI KeyYSYKRGRSMLTJNL-OAOVJFGZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassCholestane steroids  
Direct ParentCholesterols and derivatives  
Alternative Parents
Substituents
  • Cholesterol-skeleton
    • 

  • 3-oxosteroid
    • 

  • 12-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Oxosteroid
    • 

  • 7-hydroxysteroid
    • 

  • Cyclic alcohol
    • 

  • Ketone
    • 

  • Secondary alcohol
    • 

  • Cyclic ketone
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
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-1.2ALOGPS
logP-3.7ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)1.73ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area271.31 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity109.3 m³·mol⁻¹ChemAxon
Polarizability47.09 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0006876  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB024130  
KNApSAcK IDNot Available
Chemspider ID388722  
KEGG Compound IDC02097  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439651  
PDB IDNot Available
ChEBI ID14086  
Good Scents IDNot Available
References
General ReferencesNot Available