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Showing NP-Card for Polyoxyethylene dioleate (NP0338526)

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Record Information
Version2.0
Created at2024-09-11 15:53:27 UTC
Updated at2024-09-11 15:53:27 UTC
NP-MRD IDNP0338526
Secondary Accession NumbersNone
Natural Product Identification
Common NamePolyoxyethylene dioleate
DescriptionPolyoxyethylene dioleate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Polyoxyethylene dioleate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338526 (Polyoxyethylene dioleate)


  Mrv0541 05061306322D          

 42 41  0  0  0  0            999 V2000
  -11.1888    8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4743    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4743    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7599    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7599    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 36 35  1  0  0  0  0
 37 33  1  0  0  0  0
 38 34  1  0  0  0  0
 39 37  2  0  0  0  0
 40 38  2  0  0  0  0
 41 35  1  0  0  0  0
 41 37  1  0  0  0  0
 42 36  1  0  0  0  0
 42 38  1  0  0  0  0
M  END
Download

3D MOL for NP0338526 (Polyoxyethylene dioleate)

Download
3D SDF for NP0338526 (Polyoxyethylene dioleate)

  Mrv0541 05061306322D          

 42 41  0  0  0  0            999 V2000
  -11.1888    8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4743    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4743    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7599    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7599    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 36 35  1  0  0  0  0
 37 33  1  0  0  0  0
 38 34  1  0  0  0  0
 39 37  2  0  0  0  0
 40 38  2  0  0  0  0
 41 35  1  0  0  0  0
 41 37  1  0  0  0  0
 42 36  1  0  0  0  0
 42 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338526

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)OCCOC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)41-35-36-42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3/b19-17-,20-18-

> <INCHI_KEY>
NKSOSPOXQKNIKJ-CLFAGFIQSA-N

> <FORMULA>
C38H70O4

> <MOLECULAR_WEIGHT>
590.96

> <EXACT_MASS>
590.527410728

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
78.61664940356556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(9Z)-octadec-9-enoyloxy]ethyl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
10.64

> <JCHEM_LOGP>
13.68786007066667

> <ALOGPS_LOGS>
-7.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.736794489374245

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
182.37360000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.72e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(9Z)-octadec-9-enoyloxy]ethyl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338526 (Polyoxyethylene dioleate)
Download
PDB for NP0338526 (Polyoxyethylene dioleate)
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     -20.886  16.678   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.458  -2.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -19.552  15.908   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.125  -1.802   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -19.552  14.368   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.125  -0.262   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.218  13.598   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.791   0.508   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.218  12.058   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.791   2.048   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.885  11.288   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.457   2.818   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.885   9.748   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.457   4.358   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -15.551   8.978   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.124   5.128   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -15.551   7.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.124   6.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.217   6.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.790   7.438   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.884   7.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.456   6.668   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.550   6.668   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.123   7.438   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.216   7.438   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.789   6.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.883   6.668   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.455   7.438   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.549   7.438   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.122   6.668   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.215   6.668   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.788   7.438   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.882   7.438   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.454   6.668   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.881   6.668   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.453   7.438   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.548   6.668   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.121   7.438   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.548   5.128   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.121   8.978   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.214   7.438   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.787   6.668   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   37                                                       
CONECT   34   32   38                                                       
CONECT   35   36   41                                                       
CONECT   36   35   42                                                       
CONECT   37   33   39   41                                                  
CONECT   38   34   40   42                                                  
CONECT   39   37                                                            
CONECT   40   38                                                            
CONECT   41   35   37                                                       
CONECT   42   36   38                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

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3D PDB for NP0338526 (Polyoxyethylene dioleate)
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SMILES for NP0338526 (Polyoxyethylene dioleate)
CCCCCCCC\C=C/CCCCCCCC(=O)OCCOC(=O)CCCCCCC\C=C/CCCCCCCC
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INCHI for NP0338526 (Polyoxyethylene dioleate)
InChI=1S/C38H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)41-35-36-42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3/b19-17-,20-18-
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Synonyms
ValueSource
Polyoxyethylene dioleic acidGenerator
2-[(9Z)-Octadec-9-enoyloxy]ethyl (9Z)-octadec-9-enoic acidGenerator
Dioleoyl ethylene glycolMeSH
DOlEGMeSH
Chemical FormulaC38H70O4
Average Mass590.9600 Da
Monoisotopic Mass590.52741 Da
IUPAC Name2-[(9Z)-octadec-9-enoyloxy]ethyl (9Z)-octadec-9-enoate
Traditional Name2-[(9Z)-octadec-9-enoyloxy]ethyl (9Z)-octadec-9-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCCC\C=C/CCCCCCCC(=O)OCCOC(=O)CCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C38H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)41-35-36-42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3/b19-17-,20-18-
InChI KeyNKSOSPOXQKNIKJ-CLFAGFIQSA-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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid ester
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP10.64ALOGPS
logP13.69ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity182.37 m³·mol⁻¹ChemAxon
Polarizability78.62 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032475  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010106  
KNApSAcK IDNot Available
Chemspider ID17215399  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5378708  
PDB IDNot Available
ChEBI ID53424  
Good Scents IDNot Available
References
General References