Np mrd loader

Showing NP-Card for Mascaroside (NP0048263)

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Record Information
Version2.0
Created at2022-03-17 20:53:41 UTC
Updated at2022-03-17 20:53:41 UTC
NP-MRD IDNP0048263
Secondary Accession NumbersNone
Natural Product Identification
Common NameMascaroside
DescriptionMascaroside belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Mascaroside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, mascaroside has been detected, but not quantified in, coffee and coffee products. Mascaroside is found in Coffea vanneyi and Coffea vianneyi. This could make mascaroside a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048263 (Mascaroside)


  Mrv0541 05061308352D          

 37 42  0  0  0  0            999 V2000
    3.2852    1.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368   -0.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675   -0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561    1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    1.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -2.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466   -0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1969    0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575   -0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326   -0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345    1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -2.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735   -3.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486   -3.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -2.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584    0.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767   -1.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622   -0.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068   -0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -0.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232   -3.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355    2.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719   -3.7630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222   -3.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -2.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568   -1.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850    0.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1680    0.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783   -0.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015   -1.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 13  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 12  2  0  0  0  0
 20 15  1  0  0  0  0
 21 14  1  0  0  0  0
 22 19  1  0  0  0  0
 24  1  1  0  0  0  0
 24  8  1  0  0  0  0
 24 13  1  0  0  0  0
 24 21  1  0  0  0  0
 25  4  1  0  0  0  0
 25  7  1  0  0  0  0
 25 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 10  1  0  0  0  0
 26 11  1  0  0  0  0
 26 23  1  0  0  0  0
 27  9  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  2  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 23  1  0  0  0  0
 34 26  1  0  0  0  0
 35  5  1  0  0  0  0
 35 20  1  0  0  0  0
 36 10  1  0  0  0  0
 36 22  1  0  0  0  0
 37 16  1  0  0  0  0
 37 22  1  0  0  0  0
M  END
Download

3D MOL for NP0048263 (Mascaroside)

Download
3D SDF for NP0048263 (Mascaroside)

  Mrv0541 05061308352D          

 37 42  0  0  0  0            999 V2000
    3.2852    1.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368   -0.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675   -0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561    1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    1.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -2.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466   -0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1969    0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575   -0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326   -0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345    1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -2.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735   -3.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486   -3.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -2.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584    0.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767   -1.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622   -0.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068   -0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -0.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232   -3.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355    2.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719   -3.7630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222   -3.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -2.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568   -1.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850    0.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1680    0.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783   -0.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015   -1.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 13  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 12  2  0  0  0  0
 20 15  1  0  0  0  0
 21 14  1  0  0  0  0
 22 19  1  0  0  0  0
 24  1  1  0  0  0  0
 24  8  1  0  0  0  0
 24 13  1  0  0  0  0
 24 21  1  0  0  0  0
 25  4  1  0  0  0  0
 25  7  1  0  0  0  0
 25 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 10  1  0  0  0  0
 26 11  1  0  0  0  0
 26 23  1  0  0  0  0
 27  9  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  2  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 23  1  0  0  0  0
 34 26  1  0  0  0  0
 35  5  1  0  0  0  0
 35 20  1  0  0  0  0
 36 10  1  0  0  0  0
 36 22  1  0  0  0  0
 37 16  1  0  0  0  0
 37 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048263

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O)C(O)C1O)C3O

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O11/c1-24-8-15(29)20-12(3-5-35-20)13(24)2-4-25-7-11(6-14(28)21(24)25)26(34,23(25)33)10-36-22-19(32)18(31)17(30)16(9-27)37-22/h3,5,11,13-14,16-19,21-23,27-28,30-34H,2,4,6-10H2,1H3

> <INCHI_KEY>
SJBDVPKAXKLGPV-UHFFFAOYSA-N

> <FORMULA>
C26H36O11

> <MOLECULAR_WEIGHT>
524.5574

> <EXACT_MASS>
524.225761994

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
52.80147167778891

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14,17,18-trihydroxy-12-methyl-17-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5(9),6-dien-10-one

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-2.310036698999999

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.737824436471136

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.10596425278201

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8444740672894335

> <JCHEM_POLAR_SURFACE_AREA>
190.27999999999997

> <JCHEM_REFRACTIVITY>
124.39589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14,17,18-trihydroxy-12-methyl-17-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5(9),6-dien-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048263 (Mascaroside)
Download
PDB for NP0048263 (Mascaroside)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.132   2.499   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.975  -1.504   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.303  -1.247   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.419  -1.538   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.699  -0.598   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.091   2.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.418   0.578   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.671   2.523   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.086  -4.388   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.020  -1.600   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.234   1.294   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.254  -0.119   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.714  -0.144   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.687   2.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.211   2.548   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.546  -4.358   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.751  -5.676   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.211  -5.646   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.467  -4.297   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.002   1.227   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.363   1.155   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.263  -2.979   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.103  -1.184   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.923   1.177   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.493  -0.243   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.764  -0.251   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.830  -5.736   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.535   3.916   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.960   3.894   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.494  -7.024   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.415  -6.964   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.073  -4.267   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.093  -2.724   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.345   0.348   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      11.514   0.931   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.519  -1.630   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.803  -3.009   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2    4   13                                                       
CONECT    3    5   12                                                       
CONECT    4    2   25                                                       
CONECT    5    3   35                                                       
CONECT    6   11   14                                                       
CONECT    7   11   25                                                       
CONECT    8   15   24                                                       
CONECT    9   16   27                                                       
CONECT   10   26   36                                                       
CONECT   11    6    7   26                                                  
CONECT   12    3   13   20                                                  
CONECT   13    2   12   24                                                  
CONECT   14    6   21   28                                                  
CONECT   15    8   20   29                                                  
CONECT   16    9   17   37                                                  
CONECT   17   16   18   30                                                  
CONECT   18   17   19   31                                                  
CONECT   19   18   22   32                                                  
CONECT   20   12   15   35                                                  
CONECT   21   14   24   25                                                  
CONECT   22   19   36   37                                                  
CONECT   23   25   26   33                                                  
CONECT   24    1    8   13   21                                             
CONECT   25    4    7   21   23                                             
CONECT   26   10   11   23   34                                             
CONECT   27    9                                                            
CONECT   28   14                                                            
CONECT   29   15                                                            
CONECT   30   17                                                            
CONECT   31   18                                                            
CONECT   32   19                                                            
CONECT   33   23                                                            
CONECT   34   26                                                            
CONECT   35    5   20                                                       
CONECT   36   10   22                                                       
CONECT   37   16   22                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

Download
3D PDB for NP0048263 (Mascaroside)
Download
SMILES for NP0048263 (Mascaroside)
CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O)C(O)C1O)C3O
Download
INCHI for NP0048263 (Mascaroside)
InChI=1S/C26H36O11/c1-24-8-15(29)20-12(3-5-35-20)13(24)2-4-25-7-11(6-14(28)21(24)25)26(34,23(25)33)10-36-22-19(32)18(31)17(30)16(9-27)37-22/h3,5,11,13-14,16-19,21-23,27-28,30-34H,2,4,6-10H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC26H36O11
Average Mass524.5574 Da
Monoisotopic Mass524.22576 Da
IUPAC Name14,17,18-trihydroxy-12-methyl-17-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5(9),6-dien-10-one
Traditional Name14,17,18-trihydroxy-12-methyl-17-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5(9),6-dien-10-one
CAS Registry Number55465-97-9
SMILES
CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O)C(O)C1O)C3O
InChI Identifier
InChI=1S/C26H36O11/c1-24-8-15(29)20-12(3-5-35-20)13(24)2-4-25-7-11(6-14(28)21(24)25)26(34,23(25)33)10-36-22-19(32)18(31)17(30)16(9-27)37-22/h3,5,11,13-14,16-19,21-23,27-28,30-34H,2,4,6-10H2,1H3
InChI KeySJBDVPKAXKLGPV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Coffea arabica L.FooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Coffea canephoraFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Coffea vanneyiPlant
Coffea vianneyiPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthofurans
Sub ClassNot Available
Direct ParentNaphthofurans
Alternative ParentsNot Available
SubstituentsNot Available
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
logP-0.62ALOGPS
logP-2.3ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)12.11ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area190.28 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity124.4 m³·mol⁻¹ChemAxon
Polarizability52.8 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035603  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014296  
KNApSAcK IDC00003453  
Chemspider ID4264690  
KEGG Compound IDC09132  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5088573  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available