Np mrd loader

Showing NP-Card for Malvidin 3-arabinoside (NP0048987)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 21:05:21 UTC
Updated at2022-03-17 21:05:21 UTC
NP-MRD IDNP0048987
Secondary Accession NumbersNone
Natural Product Identification
Common NameMalvidin 3-arabinoside
Description Malvidin 3-arabinoside is found in Gaylussacia spp., Lagerstroemia indica , Senecio nudicaulis and Vaccinium padifolium.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048987 (Malvidin 3-arabinoside)


  Mrv0541 02241220162D          

 33 36  0  0  0  0            999 V2000
    0.7150   -0.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    3.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    2.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    2.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    1.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    2.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    0.9374    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5720    0.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    0.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -2.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025   -2.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1275   -2.8070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3824   -2.0223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7150   -1.5374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1670   -1.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124   -3.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824   -3.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -4.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  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
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 29  1  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  1  0  0  0
 27 31  1  6  0  0  0
 26 32  1  1  0  0  0
 32 33  1  0  0  0  0
M  CHG  1  21   1
M  END
Download

3D MOL for NP0048987 (Malvidin 3-arabinoside)

Download
3D SDF for NP0048987 (Malvidin 3-arabinoside)

  Mrv0541 02241220162D          

 33 36  0  0  0  0            999 V2000
    0.7150   -0.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    3.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    2.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    2.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    1.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    2.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    0.9374    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5720    0.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    0.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -2.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025   -2.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1275   -2.8070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3824   -2.0223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7150   -1.5374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1670   -1.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124   -3.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824   -3.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -4.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  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
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 29  1  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  1  0  0  0
 27 31  1  6  0  0  0
 26 32  1  1  0  0  0
 32 33  1  0  0  0  0
M  CHG  1  21   1
M  END
> <DATABASE_ID>
NP0048987

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O11/c1-29-14-3-9(4-15(30-2)18(14)26)21-16(32-22-20(28)19(27)17(8-23)33-22)7-11-12(25)5-10(24)6-13(11)31-21/h3-7,17,19-20,22-23,27-28H,8H2,1-2H3,(H2-,24,25,26)/p+1/t17-,19-,20+,22+/m1/s1

> <INCHI_KEY>
WNKBGLOGIZOFFU-PBVWOCPUSA-O

> <FORMULA>
C22H23O11

> <MOLECULAR_WEIGHT>
463.4114

> <EXACT_MASS>
463.124036578

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
45.18764102749314

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
0.8384999999999996

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.4212633198912155

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.382928090395653

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811524252368704

> <JCHEM_POLAR_SURFACE_AREA>
171.44

> <JCHEM_REFRACTIVITY>
121.24049999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048987 (Malvidin 3-arabinoside)
Download
PDB for NP0048987 (Malvidin 3-arabinoside)
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  O   UNK     0       1.335  -1.330   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001   6.369   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667   5.600   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667   4.060   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.335   3.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.335   1.750   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.980   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   1.750   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.290   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.336   4.060   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -4.001  -2.870   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.001  -1.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.333  -0.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.333   0.980   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   1.750   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.666   0.980   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.666  -0.560   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.332  -1.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -0.560   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.980   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.332   1.750   0.000  0.00  0.00           O+1
HETATM   22  O   UNK     0      -6.668   1.750   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.336   0.980   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668   1.750   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.089  -3.775   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.565  -5.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.105  -5.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.580  -3.775   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.335  -2.870   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.045  -3.299   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.010  -6.486   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.340  -6.486   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.286  -7.892   0.000  0.00  0.00           O+0
CONECT    1   19   29                                                       
CONECT    2    3                                                            
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    4    8   10                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19    1   18   20                                                  
CONECT   20    6   19   21                                                  
CONECT   21   16   20                                                       
CONECT   22   14                                                            
CONECT   23    8   24                                                       
CONECT   24   23                                                            
CONECT   25   26   29                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29    1   28   25                                                  
CONECT   30   28                                                            
CONECT   31   27                                                            
CONECT   32   26   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

Download
3D PDB for NP0048987 (Malvidin 3-arabinoside)
Download
SMILES for NP0048987 (Malvidin 3-arabinoside)
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=CC(O)=C2
Download
INCHI for NP0048987 (Malvidin 3-arabinoside)
InChI=1S/C22H22O11/c1-29-14-3-9(4-15(30-2)18(14)26)21-16(32-22-20(28)19(27)17(8-23)33-22)7-11-12(25)5-10(24)6-13(11)31-21/h3-7,17,19-20,22-23,27-28H,8H2,1-2H3,(H2-,24,25,26)/p+1/t17-,19-,20+,22+/m1/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC22H23O11
Average Mass463.4114 Da
Monoisotopic Mass463.12404 Da
IUPAC Name3-{[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1λ⁴-chromen-1-ylium
Traditional Name3-{[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1λ⁴-chromen-1-ylium
CAS Registry Number28500-04-1
SMILES
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=CC(O)=C2
InChI Identifier
InChI=1S/C22H22O11/c1-29-14-3-9(4-15(30-2)18(14)26)21-16(32-22-20(28)19(27)17(8-23)33-22)7-11-12(25)5-10(24)6-13(11)31-21/h3-7,17,19-20,22-23,27-28H,8H2,1-2H3,(H2-,24,25,26)/p+1/t17-,19-,20+,22+/m1/s1
InChI KeyWNKBGLOGIZOFFU-PBVWOCPUSA-O
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Empetrum nigrumFooDB
Fragaria x ananassaFooDB
Gaylussacia spp.Plant
Lagerstroemia indicaPlant
Photinia melanocarpaFooDB
Prunus aviumFooDB
Ribes nigrumFooDB
Rubus idaeusFooDB
Senecio nudicaulisPlant
Vaccinium angustifoliumFooDB
Vaccinium arboreumFooDB
Vaccinium corymbosumFooDB
    • Kader, F., Rove, B., Girardin, M., and Metche, M. (1996). Fractionation and identification of the...
Vaccinium macrocarponFooDB
Vaccinium myrtilloidesFooDB
Vaccinium myrtillusFooDB
Vaccinium padifoliumPlant
Vaccinium vitis-idaeaFooDB
Vitis aestivalisFooDB
Vitis vinifera L.FooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentAnthocyanidin-3-O-glycosides  
Alternative Parents
Substituents
  • Anthocyanidin-3-o-glycoside
    • 

  • Flavonoid-3-o-glycoside
    • 

  • 3p-methoxyflavonoid-skeleton
    • 

  • Hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Anthocyanidin
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Benzopyran
    • 

  • Methoxyphenol
    • 

  • Pentose monosaccharide
    • 

  • 1-benzopyran
    • 

  • M-dimethoxybenzene
    • 

  • Dimethoxybenzene
    • 

  • Anisole
    • 

  • Phenol ether
    • 

  • Phenoxy compound
    • 

  • Methoxybenzene
    • 

  • Phenol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Monosaccharide
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Heteroaromatic compound
    • 

  • Tetrahydrofuran
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Acetal
    • 

  • Ether
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic cation
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP1.71ALOGPS
logP0.84ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)6.38ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area171.44 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity121.24 m³·mol⁻¹ChemAxon
Polarizability45.19 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017210  
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