Np mrd loader

Showing NP-Card for Invertin (NP0047130)

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Record Information
Version2.0
Created at2022-03-17 20:35:08 UTC
Updated at2022-03-17 20:35:08 UTC
NP-MRD IDNP0047130
Secondary Accession NumbersNone
Natural Product Identification
Common NameInvertin
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047130 (Invertin)


  Mrv1533007131513482D          

 38 40  0  0  1  0            999 V2000
    1.4869   -1.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855   -1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303   -0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158   -0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    0.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869   -0.7470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2013   -0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -0.3345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2013    0.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724    0.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855    0.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -0.3345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3710   -0.7470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4869    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579   -0.7470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0855   -0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565    0.4905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5144    0.4905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710   -1.5720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158    1.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    1.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579   -1.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000   -0.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579    1.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710    1.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000    1.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565    1.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013   -1.1595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579    0.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710    0.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855   -1.1595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -1.1595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  6  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  2  0  0  0  0
 18 15  1  0  0  0  0
 19 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 15 24  1  6  0  0  0
 25  9  1  0  0  0  0
 26 16  2  0  0  0  0
 17 27  1  6  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  2  0  0  0  0
 31 21  1  0  0  0  0
 22 32  1  6  0  0  0
  7 34  1  1  0  0  0
 10 35  1  6  0  0  0
 14 36  1  6  0  0  0
 15 37  1  1  0  0  0
 17 38  1  1  0  0  0
M  END
Download

3D MOL for NP0047130 (Invertin)

Download
3D SDF for NP0047130 (Invertin)

  Mrv1533007131513482D          

 38 40  0  0  1  0            999 V2000
    1.4869   -1.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855   -1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303   -0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158   -0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    0.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869   -0.7470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2013   -0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -0.3345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2013    0.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724    0.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855    0.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -0.3345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3710   -0.7470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4869    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579   -0.7470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0855   -0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565    0.4905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5144    0.4905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710   -1.5720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158    1.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    1.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579   -1.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000   -0.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579    1.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710    1.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000    1.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565    1.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013   -1.1595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579    0.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710    0.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855   -1.1595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -1.1595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  6  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  2  0  0  0  0
 18 15  1  0  0  0  0
 19 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 15 24  1  6  0  0  0
 25  9  1  0  0  0  0
 26 16  2  0  0  0  0
 17 27  1  6  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  2  0  0  0  0
 31 21  1  0  0  0  0
 22 32  1  6  0  0  0
  7 34  1  1  0  0  0
 10 35  1  6  0  0  0
 14 36  1  6  0  0  0
 15 37  1  1  0  0  0
 17 38  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0047130

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O.[H][C@]1(C)C2=C(C(O)=CC=C2)C(=O)C2=C(O)[C@]3(O)C(=O)C(C(O)=N)=C(O)[C@@]([H])(N(C)C)[C@]3([H])[C@@]([H])(O)[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2/t7-,10+,14+,15-,17-,22-;/m0./s1

> <INCHI_KEY>
XQTWDDCIUJNLTR-CVHRZJFOSA-N

> <FORMULA>
C22H26N2O9

> <MOLECULAR_WEIGHT>
462.455

> <EXACT_MASS>
462.163830425

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.2070733757908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidic acid hydrate

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-5.219303978494502

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.6410315317430682

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7224942559404264

> <JCHEM_PKA_STRONGEST_BASIC>
13.835224252857259

> <JCHEM_POLAR_SURFACE_AREA>
182.61

> <JCHEM_REFRACTIVITY>
124.82849999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-doxycycline hydrate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047130 (Invertin)
Download
PDB for NP0047130 (Invertin)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       2.775  -2.934   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.893  -3.704   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.226  -3.704   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.777  -0.624   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.443  -1.394   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.777   0.916   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.775  -1.394   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.109  -0.624   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.443   1.686   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.442  -0.624   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.109   0.916   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.442   0.916   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.893   0.916   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.226  -0.624   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.559  -1.394   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.775   1.686   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.108  -1.394   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.893  -0.624   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.108   1.686   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.559   1.686   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.227   1.686   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.226   0.916   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -6.560   0.916   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      -2.559  -2.934   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       5.443   3.226   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.775   3.226   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.108  -2.934   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.227  -1.394   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.108   3.226   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.559   3.226   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.227   3.226   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.226   2.456   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.177   0.000   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0       4.109  -2.164   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.108   0.146   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.559   0.146   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.893  -2.164   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.226  -2.164   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   24                                                            
CONECT    3   24                                                            
CONECT    4    5    6                                                       
CONECT    5    4    8                                                       
CONECT    6    4    9                                                       
CONECT    7    1    8   10   34                                             
CONECT    8    5    7   11                                                  
CONECT    9    6   11   25                                                  
CONECT   10    7   12   17   35                                             
CONECT   11    8    9   16                                                  
CONECT   12   10   16   19                                                  
CONECT   13   18   20   21                                                  
CONECT   14   15   17   22   36                                             
CONECT   15   14   18   24   37                                             
CONECT   16   11   12   26                                                  
CONECT   17   10   14   27   38                                             
CONECT   18   13   15   28                                                  
CONECT   19   12   22   29                                                  
CONECT   20   13   22   30                                                  
CONECT   21   13   23   31                                                  
CONECT   22   14   19   20   32                                             
CONECT   23   21                                                            
CONECT   24    2    3   15                                                  
CONECT   25    9                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   34    7                                                            
CONECT   35   10                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   17                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

Download
3D PDB for NP0047130 (Invertin)
Download
SMILES for NP0047130 (Invertin)
O.[H][C@]1(C)C2=C(C(O)=CC=C2)C(=O)C2=C(O)[C@]3(O)C(=O)C(C(O)=N)=C(O)[C@@]([H])(N(C)C)[C@]3([H])[C@@]([H])(O)[C@]12[H]
Download
INCHI for NP0047130 (Invertin)
InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2/t7-,10+,14+,15-,17-,22-;/m0./s1
Download
View in JSmol
Synonyms
ValueSource
DoxycyclineChEBI
Doxycycline hydrateChEBI
DOXYKegg
MonodoxKegg
OraceaKegg
Doxycycline hydric acidGenerator
Chemical FormulaC22H26N2O9
Average Mass462.4550 Da
Monoisotopic Mass462.16383 Da
IUPAC Name(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidic acid hydrate
Traditional Nameα-doxycycline hydrate
CAS Registry Number17086-28-1
SMILES
O.[H][C@]1(C)C2=C(C(O)=CC=C2)C(=O)C2=C(O)[C@]3(O)C(=O)C(C(O)=N)=C(O)[C@@]([H])(N(C)C)[C@]3([H])[C@@]([H])(O)[C@]12[H]
InChI Identifier
InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2/t7-,10+,14+,15-,17-,22-;/m0./s1
InChI KeyXQTWDDCIUJNLTR-CVHRZJFOSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Verbena officinalisFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassTetracyclines  
Sub ClassNot Available
Direct ParentTetracyclines  
Alternative Parents
Substituents
  • Tetracycline
    • 

  • Naphthacene
    • 

  • Tetracene
    • 

  • Tetralin
    • 

  • Aryl ketone
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Cyclohexenone
    • 

  • Aralkylamine
    • 

  • Benzenoid
    • 

  • Tertiary alcohol
    • 

  • Vinylogous acid
    • 

  • Ketone
    • 

  • Secondary alcohol
    • 

  • Tertiary amine
    • 

  • Tertiary aliphatic amine
    • 

  • Polyol
    • 

  • Enol
    • 

  • Carboximidic acid derivative
    • 

  • Carboximidic acid
    • 

  • Organopnictogen compound
    • 

  • Amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
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
logP0.13ALOGPS
logP-5.2ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)-2.7ChemAxon
pKa (Strongest Basic)13.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area182.61 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity124.83 m³·mol⁻¹ChemAxon
Polarizability43.21 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDBSALT001956  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB007474  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkInvertase  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID60648  
Good Scents IDNot Available
References
General ReferencesNot Available