Np mrd loader

Showing NP-Card for {6-[2,3-bis(octadeca-9,12,15-trienoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methyl octadeca-9,12,15-trienoate (NP0169883)

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Record Information
Version2.0
Created at2022-09-03 05:55:28 UTC
Updated at2022-09-03 05:55:28 UTC
NP-MRD IDNP0169883
Secondary Accession NumbersNone
Natural Product Identification
Common Name{6-[2,3-bis(octadeca-9,12,15-trienoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methyl octadeca-9,12,15-trienoate
Description{6-[2,3-Bis(octadeca-9,12,15-trienoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methyl octadeca-9,12,15-trienoate belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol. {6-[2,3-bis(octadeca-9,12,15-trienoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methyl octadeca-9,12,15-trienoate is found in Acca sellowiana. {6-[2,3-Bis(octadeca-9,12,15-trienoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methyl octadeca-9,12,15-trienoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0169883 ({6-[2,3-bis(octadeca-9,12,15-trienoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methyl octadeca-9,12,15-trienoate)


  Mrv0541 04121518202D          

 74 74  0  0  0  0            999 V2000
    4.9098   -2.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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3D MOL for NP0169883 ({6-[2,3-bis(octadeca-9,12,15-trienoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methyl octadeca-9,12,15-trienoate)

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3D SDF for NP0169883 ({6-[2,3-bis(octadeca-9,12,15-trienoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methyl octadeca-9,12,15-trienoate)

  Mrv0541 04121518202D          

 74 74  0  0  0  0            999 V2000
    4.9098   -2.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865   -2.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291   -3.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   -3.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6003   -9.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  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
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  4  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 45 44  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 27 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 25 53  1  0  0  0  0
 53 54  1  0  0  0  0
 22 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 65 64  1  4  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 68 67  1  4  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 71 70  1  4  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0169883

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC

> <INCHI_IDENTIFIER>
InChI=1S/C63H102O11/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(64)70-52-55(73-59(66)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-72-63-62(69)61(68)60(67)56(74-63)54-71-58(65)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,55-56,60-63,67-69H,4-6,13-15,22-24,31-54H2,1-3H3

> <INCHI_KEY>
QQGVNVSYEVFKPN-UHFFFAOYSA-N

> <FORMULA>
C63H102O11

> <MOLECULAR_WEIGHT>
1035.498

> <EXACT_MASS>
1034.742214104

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
176

> <JCHEM_AVERAGE_POLARIZABILITY>
127.15033932789835

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[2,3-bis(octadeca-9,12,15-trienoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methyl octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
8.75

> <JCHEM_LOGP>
16.56342911866667

> <ALOGPS_LOGS>
-7.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.214927398063725

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21246354453608

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490848811363144

> <JCHEM_POLAR_SURFACE_AREA>
158.04999999999998

> <JCHEM_REFRACTIVITY>
311.35899999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.12e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[2,3-bis(octadeca-9,12,15-trienoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methyl octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0169883 ({6-[2,3-bis(octadeca-9,12,15-trienoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methyl octadeca-9,12,15-trienoate)
Download
PDB for NP0169883 ({6-[2,3-bis(octadeca-9,12,15-trienoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methyl octadeca-9,12,15-trienoate)
HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       9.165  -5.264   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.628  -5.166   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.774  -6.447   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.238  -6.349   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.384  -7.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.067  -9.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.213 -10.292   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.896 -11.672   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.433 -11.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.116 -13.151   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.653 -13.250   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.873 -14.729   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.556 -16.109   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.092 -16.207   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.776 -17.588   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.312 -17.686   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.995 -19.066   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.142 -20.348   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      17.532 -19.165   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      18.215 -20.545   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.752 -20.644   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.435 -22.024   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      21.972 -22.123   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      22.655 -23.503   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      24.192 -23.602   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      24.875 -24.982   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.412 -25.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      27.095 -26.461   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      28.632 -26.559   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      29.485 -25.278   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      29.315 -27.939   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.852 -28.038   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.535 -29.418   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.071 -29.517   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      33.754 -30.897   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      35.291 -30.996   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      35.974 -32.376   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      37.511 -32.474   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      38.194 -33.855   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      39.731 -33.953   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      40.585 -32.672   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      42.122 -32.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      42.975 -31.489   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      42.292 -30.108   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      43.146 -28.827   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      42.463 -27.446   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      40.926 -27.348   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      24.021 -26.263   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      24.704 -27.644   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      22.484 -26.165   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      21.630 -27.446   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      21.801 -24.785   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      20.264 -24.686   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      20.606 -19.362   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      22.143 -19.461   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      22.826 -20.841   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      22.997 -18.179   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      24.533 -18.278   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      25.387 -16.996   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      26.924 -17.095   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      27.778 -15.813   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      29.315 -15.912   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      30.168 -14.630   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      31.705 -14.729   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      32.559 -13.447   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      34.096 -13.546   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      34.950 -12.264   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      34.267 -10.884   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      35.121  -9.602   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      34.437  -8.222   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      32.901  -8.123   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      32.218  -6.743   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      30.681  -6.644   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   55                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   53                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   49                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   27   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   25   54                                                  
CONECT   54   53                                                            
CONECT   55   22   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  148    0
END

Download
3D PDB for NP0169883 ({6-[2,3-bis(octadeca-9,12,15-trienoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methyl octadeca-9,12,15-trienoate)
Download
SMILES for NP0169883 ({6-[2,3-bis(octadeca-9,12,15-trienoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methyl octadeca-9,12,15-trienoate)
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC
Download
INCHI for NP0169883 ({6-[2,3-bis(octadeca-9,12,15-trienoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methyl octadeca-9,12,15-trienoate)
InChI=1S/C63H102O11/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(64)70-52-55(73-59(66)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-72-63-62(69)61(68)60(67)56(74-63)54-71-58(65)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,55-56,60-63,67-69H,4-6,13-15,22-24,31-54H2,1-3H3
Download
View in JSmol
Synonyms
ValueSource
{6-[2,3-bis(octadeca-9,12,15-trienoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methyl octadeca-9,12,15-trienoic acidGenerator
Chemical FormulaC63H102O11
Average Mass1035.4980 Da
Monoisotopic Mass1034.74221 Da
IUPAC Name{6-[2,3-bis(octadeca-9,12,15-trienoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methyl octadeca-9,12,15-trienoate
Traditional Name{6-[2,3-bis(octadeca-9,12,15-trienoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methyl octadeca-9,12,15-trienoate
CAS Registry NumberNot Available
SMILES
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC
InChI Identifier
InChI=1S/C63H102O11/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(64)70-52-55(73-59(66)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-72-63-62(69)61(68)60(67)56(74-63)54-71-58(65)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,55-56,60-63,67-69H,4-6,13-15,22-24,31-54H2,1-3H3
InChI KeyQQGVNVSYEVFKPN-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Acca sellowianaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerolipids  
Sub ClassGlycosylglycerols  
Direct ParentGlycosyldiacylglycerols  
Alternative Parents
Substituents
  • Glycosyldiacylglycerol
    • 

  • Saccharolipid
    • 

  • Fatty acyl glycoside
    • 

  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • Octadecanoid
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Tricarboxylic acid or derivatives
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP8.75ALOGPS
logP16.56ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area158.05 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity311.36 m³·mol⁻¹ChemAxon
Polarizability127.15 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
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 References
  1. LOTUS database [Link]