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Showing NP-Card for 25-Ethoxy-24-methoxycylcoartanol (NP0046898)

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Record Information
Version1.0
Created at2022-03-17 20:31:20 UTC
Updated at2022-03-17 20:31:21 UTC
NP-MRD IDNP0046898
Secondary Accession NumbersNone
Natural Product Identification
Common Name25-Ethoxy-24-methoxycylcoartanol
Description25-Ethoxy-24-methoxycylcoartanol belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 25-Ethoxy-24-methoxycylcoartanol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046898 (25-Ethoxy-24-methoxycylcoartanol)


  Mrv0541 02241212342D          

 35 39  0  0  0  0            999 V2000
   -3.2227   -0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -1.3043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2227   -1.7168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5083   -1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938   -0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938   -1.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793    1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938    0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    0.7582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3649   -0.0668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0640   -0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6517   -1.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    1.9957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7785    1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    1.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061   -2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    3.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220    0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220   -0.0668    0.0000 C   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
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  0  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 22 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  4 29  1  6  0  0  0
  4 30  1  1  0  0  0
 15 31  1  6  0  0  0
  7 19  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
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3D MOL for NP0046898 (25-Ethoxy-24-methoxycylcoartanol)

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3D SDF for NP0046898 (25-Ethoxy-24-methoxycylcoartanol)

  Mrv0541 02241212342D          

 35 39  0  0  0  0            999 V2000
   -3.2227   -0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -1.3043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2227   -1.7168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5083   -1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938   -0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938   -1.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793    1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938    0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    0.7582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3649   -0.0668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0640   -0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6517   -1.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    1.9957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7785    1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    1.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061   -2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    3.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220    0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220   -0.0668    0.0000 C   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
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  0  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 22 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  4 29  1  6  0  0  0
  4 30  1  1  0  0  0
 15 31  1  6  0  0  0
  7 19  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046898

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(C)C(CC[C@@H](C)C1CC[C@@]2(C)C3CCC4C5(CC35CC[C@]12C)CC[C@H](O)C4(C)C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C32H56O3/c1-9-35-22(3)24(34-8)11-10-21(2)23-14-16-30(7)26-13-12-25-28(4,5)27(33)15-17-31(25)20-32(26,31)19-18-29(23,30)6/h21-27,33H,9-20H2,1-8H3/t21-,22?,23?,24?,25?,26?,27+,29-,30+,31?,32?/m1/s1

> <INCHI_KEY>
OGMSFXBEECUZBJ-HPKPZDKRSA-N

> <FORMULA>
C32H56O3

> <MOLECULAR_WEIGHT>
488.7852

> <EXACT_MASS>
488.422945658

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
61.12394177109924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,12S,16R)-15-[(2R)-6-ethoxy-5-methoxyheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
6.769707862333334

> <ALOGPS_LOGS>
-7.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489408976606935

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8347116570194998

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
143.9936

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,12S,16R)-15-[(2R)-6-ethoxy-5-methoxyheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0046898 (25-Ethoxy-24-methoxycylcoartanol)
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PDB for NP0046898 (25-Ethoxy-24-methoxycylcoartanol)
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  C   UNK     0      -6.016  -0.125   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.349  -0.895   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.349  -2.435   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.016  -3.205   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.682  -2.435   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.682  -0.895   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.348  -0.125   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.348  -3.205   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.015  -2.435   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.015  -0.895   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.015   2.185   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.348   1.415   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.653   2.185   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.681   1.415   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.681  -0.125   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.986  -0.125   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.986   1.415   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.683  -3.205   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.682   0.645   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.681   2.955   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.986   4.495   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.653   3.725   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.320   3.725   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.654   4.495   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.987   3.725   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.321   4.495   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.987   2.185   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.681   4.495   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.105  -4.294   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.246  -4.538   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.681  -1.665   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.654   6.035   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.987   6.805   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.321   1.415   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.321  -0.125   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5   29   30                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    5    7   19                                             
CONECT    7    6   12   10   19                                             
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    7    9   15                                                  
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   22   17                                                  
CONECT   14   11   13   15   20                                             
CONECT   15   10   14   16   31                                             
CONECT   16   15   17                                                       
CONECT   17   13   16                                                       
CONECT   18    3                                                            
CONECT   19    6    7                                                       
CONECT   20   14                                                            
CONECT   21   22   23                                                       
CONECT   22   13   21   28                                                  
CONECT   23   21   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   34                                                       
CONECT   28   22                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31   15                                                            
CONECT   32   24   33                                                       
CONECT   33   32                                                            
CONECT   34   27   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

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3D PDB for NP0046898 (25-Ethoxy-24-methoxycylcoartanol)
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SMILES for NP0046898 (25-Ethoxy-24-methoxycylcoartanol)
CCOC(C)C(CC[C@@H](C)C1CC[C@@]2(C)C3CCC4C5(CC35CC[C@]12C)CC[C@H](O)C4(C)C)OC
Download
INCHI for NP0046898 (25-Ethoxy-24-methoxycylcoartanol)
InChI=1S/C32H56O3/c1-9-35-22(3)24(34-8)11-10-21(2)23-14-16-30(7)26-13-12-25-28(4,5)27(33)15-17-31(25)20-32(26,31)19-18-29(23,30)6/h21-27,33H,9-20H2,1-8H3/t21-,22?,23?,24?,25?,26?,27+,29-,30+,31?,32?/m1/s1
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SynonymsNot Available
Chemical FormulaC32H56O3
Average Mass488.7852 Da
Monoisotopic Mass488.42295 Da
IUPAC Name(6S,12S,16R)-15-[(2R)-6-ethoxy-5-methoxyheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol
Traditional Name(6S,12S,16R)-15-[(2R)-6-ethoxy-5-methoxyheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol
CAS Registry NumberNot Available
SMILES
CCOC(C)C(CC[C@@H](C)C1CC[C@@]2(C)C3CCC4C5(CC35CC[C@]12C)CC[C@H](O)C4(C)C)OC
InChI Identifier
InChI=1S/C32H56O3/c1-9-35-22(3)24(34-8)11-10-21(2)23-14-16-30(7)26-13-12-25-28(4,5)27(33)15-17-31(25)20-32(26,31)19-18-29(23,30)6/h21-27,33H,9-20H2,1-8H3/t21-,22?,23?,24?,25?,26?,27+,29-,30+,31?,32?/m1/s1
InChI KeyOGMSFXBEECUZBJ-HPKPZDKRSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Oryza sativaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassCycloartanols and derivatives  
Direct ParentCycloartanols and derivatives  
Alternative Parents
Substituents
  • Cycloartanol-skeleton
    • 

  • Triterpenoid
    • 

  • Cycloartane-skeleton
    • 

  • Monohydroxy bile acid, alcohol, or derivatives
    • 

  • Hydroxy bile acid, alcohol, or derivatives
    • 

  • Bile acid, alcohol, or derivatives
    • 

  • 3-hydroxysteroid
    • 

  • 3-beta-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Dialkyl ether
    • 

  • Ether
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • 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
logP6.01ALOGPS
logP6.77ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)19.49ChemAxon
pKa (Strongest Basic)-0.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity143.99 m³·mol⁻¹ChemAxon
Polarizability61.12 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006389  
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