NP-MRD: Showing NP-Card for 20-hydroxyicosyl octadeca-9,12-dienoate (NP0160349)

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Record Information

Version

2.0

Created at

2022-09-02 18:17:23 UTC

Updated at

2022-09-02 18:17:23 UTC

NP-MRD ID

NP0160349

Secondary Accession Numbers

None

Natural Product Identification

Common Name

20-hydroxyicosyl octadeca-9,12-dienoate

Description

20-Hydroxyicosyl octadeca-9,12-dienoate belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position. 20-hydroxyicosyl octadeca-9,12-dienoate is found in Tectona grandis. 20-Hydroxyicosyl octadeca-9,12-dienoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151518432D          

 41 40  0  0  0  0            999 V2000
   18.0395   16.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   15.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   14.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   14.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   12.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8961   12.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8961   11.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  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
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 31 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
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END

     RDKit          3D

113112  0  0  0  0  0  0  0  0999 V2000
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 25 81  1  0
 25 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  0
 27 86  1  0
 28 87  1  0
 28 88  1  0
 29 89  1  0
 29 90  1  0
 30 91  1  0
 30 92  1  0
 31 93  1  0
 31 94  1  0
 32 95  1  0
 32 96  1  0
 33 97  1  0
 33 98  1  0
 34 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 36103  1  0
 36104  1  0
 37105  1  0
 37106  1  0
 38107  1  0
 38108  1  0
 39109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 41113  1  0
M  END


  Mrv1533004151518432D          

 41 40  0  0  0  0            999 V2000
   18.0395   16.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   15.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   14.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   14.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   12.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8961   12.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8961   11.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  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  1  0  0  0  0
 31 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
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160349

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C38H72O3/c1-2-3-4-5-6-7-8-9-14-17-20-23-26-29-32-35-38(40)41-37-34-31-28-25-22-19-16-13-11-10-12-15-18-21-24-27-30-33-36-39/h6-7,9,14,39H,2-5,8,10-13,15-37H2,1H3

> <INCHI_KEY>
CAPNKMBOZXTUGW-UHFFFAOYSA-N

> <FORMULA>
C38H72O3

> <MOLECULAR_WEIGHT>
576.991

> <EXACT_MASS>
576.548146178

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
78.92136650997875

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
20-hydroxyicosyl octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.76

> <JCHEM_LOGP>
13.568089888333335

> <ALOGPS_LOGS>
-7.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922554531360563

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
182.70619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20-hydroxyicosyl octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      33.674  30.222   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.674  28.682   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.340  27.912   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.340  26.372   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.006  25.602   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.006  24.062   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.673  23.292   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.673  21.752   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.006  20.982   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.006  19.442   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.674  19.442   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.007  18.672   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.341  19.442   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.675  18.672   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.008  19.442   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.342  18.672   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      41.676  19.442   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      41.676  20.982   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      43.009  18.672   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      44.343  19.442   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      45.677  18.672   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      47.010  19.442   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      48.344  18.672   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      49.678  19.442   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      51.012  18.672   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      52.345  19.442   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      53.679  18.672   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      55.013  19.442   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      56.346  18.672   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      57.680  19.442   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      59.014  18.672   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      60.347  19.442   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      61.681  18.672   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      63.015  19.442   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      64.348  18.672   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      65.682  19.442   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      67.016  18.672   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      68.349  19.442   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      69.683  18.672   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      71.017  19.442   0.000  0.00  0.00           O+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                                                       
CONECT   23   22   24                                                       
CONECT   24   23   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   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   80    0
END

View in JSmol

Synonyms

Value	Source
20-Hydroxyicosyl octadeca-9,12-dienoic acid	Generator

Chemical Formula

C₃₈H₇₂O₃

Average Mass

576.9910 Da

Monoisotopic Mass

576.54815 Da

IUPAC Name

20-hydroxyicosyl octadeca-9,12-dienoate

Traditional Name

20-hydroxyicosyl octadeca-9,12-dienoate

CAS Registry Number

Not Available

SMILES

CCCCCC=CCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C38H72O3/c1-2-3-4-5-6-7-8-9-14-17-20-23-26-29-32-35-38(40)41-37-34-31-28-25-22-19-16-13-11-10-12-15-18-21-24-27-30-33-36-39/h6-7,9,14,39H,2-5,8,10-13,15-37H2,1H3

InChI Key

CAPNKMBOZXTUGW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tectona grandis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Wax monoesters

Alternative Parents

Substituents

Wax monoester skeleton
Octadecanoid
Long chain fatty alcohol
Fatty alcohol ester
Fatty alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Primary alcohol
Organooxygen compound
Alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	10.76	ALOGPS
logP	13.57	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	182.71 m³·mol⁻¹	ChemAxon
Polarizability	78.92 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 20-hydroxyicosyl octadeca-9,12-dienoate (NP0160349)

MOL for NP0160349 (20-hydroxyicosyl octadeca-9,12-dienoate)

3D MOL for NP0160349 (20-hydroxyicosyl octadeca-9,12-dienoate)

3D SDF for NP0160349 (20-hydroxyicosyl octadeca-9,12-dienoate)

3D-SDF for NP0160349 (20-hydroxyicosyl octadeca-9,12-dienoate)

PDB for NP0160349 (20-hydroxyicosyl octadeca-9,12-dienoate)

3D PDB for NP0160349 (20-hydroxyicosyl octadeca-9,12-dienoate)

SMILES for NP0160349 (20-hydroxyicosyl octadeca-9,12-dienoate)

INCHI for NP0160349 (20-hydroxyicosyl octadeca-9,12-dienoate)

Structure for NP0160349 (20-hydroxyicosyl octadeca-9,12-dienoate)

3D Structure for NP0160349 (20-hydroxyicosyl octadeca-9,12-dienoate)