Np mrd loader

Showing NP-Card for TG(15:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6] (NP0338824)

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Record Information
Version2.0
Created at2024-09-11 18:04:55 UTC
Updated at2024-09-11 18:04:55 UTC
NP-MRD IDNP0338824
Secondary Accession NumbersNone
Natural Product Identification
Common NameTG(15:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6]
DescriptionTG(15:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6] belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. TG(15:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6] is an extremely weak basic (essentially neutral) compound (based on its pKa). TG(15:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6] can be biosynthesized from DG(15:0/18:1(9Z)/0:0) And α-linolenoyl-CoA through its interaction with the enzyme diacylglycerol O-acyltransferase. In humans, TG(15:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6] is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338824 (TG(15:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6])


  Mrv0541 02251203262D          

 61 60  0  0  1  0            999 V2000
   -4.5290    9.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4063   10.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898   10.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   11.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608   11.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443   11.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381   12.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   12.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847   13.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012   13.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   14.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239   14.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   15.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198   16.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467   15.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529   16.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694   16.3596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7798   15.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736   14.9453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9839   14.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8004   14.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1880   12.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3314    6.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3521    5.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5562    3.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7190   28.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0859   16.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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 18 19  1  0  0  0  0
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 32 33  1  0  0  0  0
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 35 36  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 41 42  1  0  0  0  0
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 44 45  1  0  0  0  0
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 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 19 61  1  6  0  0  0
M  END
Download

3D MOL for NP0338824 (TG(15:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6])

Download
3D SDF for NP0338824 (TG(15:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6])

  Mrv0541 02251203262D          

 61 60  0  0  1  0            999 V2000
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   -3.7125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4063   10.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898   10.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   11.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608   11.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443   11.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381   12.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   12.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847   13.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012   13.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   14.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239   14.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   15.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198   16.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0338824

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C54H96O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-28,51H,4-6,8-9,11-15,17-18,20-24,29-50H2,1-3H3/t51-/m1/s1

> <INCHI_KEY>
AKXOSLAHFAWDCG-NLXJDERGSA-N

> <FORMULA>
C54H96O6

> <MOLECULAR_WEIGHT>
841.3364

> <EXACT_MASS>
840.720690804

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
111.62098845756441

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(octadec-9-enoyloxy)-3-(pentadecanoyloxy)propyl octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
18.81016705266667

> <ALOGPS_LOGS>
-8.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
259.5597

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.94e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(octadec-9-enoyloxy)-3-(pentadecanoyloxy)propyl octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338824 (TG(15:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6])
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PDB for NP0338824 (TG(15:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6])
HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      -8.454  17.118   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.930  17.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.358  18.768   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.834  18.988   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.263  20.418   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.738  20.638   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.167  22.068   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.643  22.288   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.071  23.718   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.453  23.938   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.025  25.368   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.549  25.588   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.120  27.018   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.645  27.238   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.216  28.668   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.264  29.878   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.741  28.888   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.312  30.318   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.836  30.538   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.789  29.328   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.217  27.898   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      11.170  26.688   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.694  26.908   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.598  25.258   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.551  24.048   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.979  22.618   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.932  21.408   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.361  19.978   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.313  18.768   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.742  17.338   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.694  16.128   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.123  14.698   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.075  13.488   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.599  13.708   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.552  12.498   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.076  12.718   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.029  11.508   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.457  10.078   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.410   8.868   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.838   7.438   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.408  31.968   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.455  33.178   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.931  32.958   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.027  34.608   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.074  35.818   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.646  37.248   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.693  38.458   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.265  39.888   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.312  41.098   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.884  42.528   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.931  43.738   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.502  45.168   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.550  46.378   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.121  47.808   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.646  48.028   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.217  49.458   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.742  49.678   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.313  51.108   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.837  51.328   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      14.409  52.758   0.000  0.00  0.00           C+0
HETATM   61  H   UNK     0      11.360  30.758   0.000  0.00  0.00           H+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   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   41   61                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   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                                                            
CONECT   41   19   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59                                                            
CONECT   61   19                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  120    0
END

Download
3D PDB for NP0338824 (TG(15:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6])
Download
SMILES for NP0338824 (TG(15:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6])
[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCCCCCCCC
Download
INCHI for NP0338824 (TG(15:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6])
InChI=1S/C54H96O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-28,51H,4-6,8-9,11-15,17-18,20-24,29-50H2,1-3H3/t51-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC54H96O6
Average Mass841.3364 Da
Monoisotopic Mass840.72069 Da
IUPAC Name(2R)-2-(octadec-9-enoyloxy)-3-(pentadecanoyloxy)propyl octadeca-9,12,15-trienoate
Traditional Name(2R)-2-(octadec-9-enoyloxy)-3-(pentadecanoyloxy)propyl octadeca-9,12,15-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCCCCCCCC
InChI Identifier
InChI=1S/C54H96O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-28,51H,4-6,8-9,11-15,17-18,20-24,29-50H2,1-3H3/t51-/m1/s1
InChI KeyAKXOSLAHFAWDCG-NLXJDERGSA-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 triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerolipids  
Sub ClassTriradylcglycerols  
Direct ParentTriacylglycerols  
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
    • 

  • Octadecanoid
    • 

  • Tricarboxylic acid or derivatives
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • 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
logP10.74ALOGPS
logP18.81ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity259.56 m³·mol⁻¹ChemAxon
Polarizability111.62 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB028395  
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