NP-MRD: Showing NP-Card for 2-hydroxy-3-(octadec-11-enoyloxy)propyl octadec-11-enoate (NP0310071)

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Record Information

Version

2.0

Created at

2022-09-11 05:05:59 UTC

Updated at

2022-09-11 05:05:59 UTC

NP-MRD ID

NP0310071

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-3-(octadec-11-enoyloxy)propyl octadec-11-enoate

Description

2-Hydroxy-3-(octadec-11-enoyloxy)propyl octadec-11-enoate belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3. 2-hydroxy-3-(octadec-11-enoyloxy)propyl octadec-11-enoate is found in Sciadopitys verticillata. Based on a literature review very few articles have been published on 2-hydroxy-3-(octadec-11-enoyloxy)propyl octadec-11-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112207062D          

 44 43  0  0  0  0            999 V2000
   11.9921   13.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9921   12.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066   12.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066   11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211   11.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.1407    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8552   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8552   11.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5697   11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5697   12.2862    0.0000 C   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
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
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 43 44  1  0  0  0  0
M  END

     RDKit          3D

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  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
 44114  1  0
 44115  1  0
 44116  1  0
 43112  1  0
 43113  1  0
 42110  1  0
 42111  1  0
 41108  1  0
 41109  1  0
 40106  1  0
 40107  1  0
 39104  1  0
 39105  1  0
 38103  1  0
 37102  1  0
 36100  1  0
 36101  1  0
 35 98  1  0
 35 99  1  0
 34 96  1  0
 34 97  1  0
 33 94  1  0
 33 95  1  0
 32 92  1  0
 32 93  1  0
 31 90  1  0
 31 91  1  0
 30 88  1  0
 30 89  1  0
 29 86  1  0
 29 87  1  0
 28 84  1  0
 28 85  1  0
 24 82  1  0
 24 83  1  0
 22 80  1  6
 23 81  1  0
 21 78  1  0
 21 79  1  0
 17 76  1  0
 17 77  1  0
 16 74  1  0
 16 75  1  0
 15 72  1  0
 15 73  1  0
 14 70  1  0
 14 71  1  0
 13 68  1  0
 13 69  1  0
 12 66  1  0
 12 67  1  0
 11 64  1  0
 11 65  1  0
 10 62  1  0
 10 63  1  0
  9 60  1  0
  9 61  1  0
  8 59  1  0
  7 58  1  0
  6 56  1  0
  6 57  1  0
  5 54  1  0
  5 55  1  0
  4 52  1  0
  4 53  1  0
  3 50  1  0
  3 51  1  0
  2 48  1  0
  2 49  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
M  END


  Mrv1652309112207062D          

 44 43  0  0  0  0            999 V2000
   11.9921   13.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9921   12.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066   12.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066   11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211   11.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1407    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1407    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8552   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8552   11.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5697   11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5697   12.2862    0.0000 C   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
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 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
 37 36  1  4  0  0  0
 37 38  2  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
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0310071

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC=CCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCC=CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,37,40H,3-12,17-36H2,1-2H3

> <INCHI_KEY>
KWCCFCRJFPDTAF-UHFFFAOYSA-N

> <FORMULA>
C39H72O5

> <MOLECULAR_WEIGHT>
621.0

> <EXACT_MASS>
620.537975418

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
82.62000415010596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-(octadec-11-enoyloxy)propyl octadec-11-enoate

> <JCHEM_LOGP>
13.057525128666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221427732253

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3975037475099112

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
188.33609999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-(octadec-11-enoyloxy)propyl octadec-11-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      22.385  25.244   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.385  23.704   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.719  22.934   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.719  21.394   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.053  20.624   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.053  19.084   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.386  18.314   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.386  16.774   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.054  16.774   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.387  16.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.721  16.774   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.055  16.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.388  16.774   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.722  16.004   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.056  16.774   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.389  16.004   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.723  16.774   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      39.723  18.314   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      41.057  16.004   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      42.390  16.774   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      43.724  16.004   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      43.724  14.464   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      45.058  16.774   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      46.392  16.004   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      47.725  16.774   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      47.725  18.314   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      49.059  16.004   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      50.393  16.774   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      51.726  16.004   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      53.060  16.774   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      54.394  16.004   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      55.727  16.774   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      57.061  16.004   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      58.395  16.774   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      59.728  16.004   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      61.062  16.774   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      62.396  16.004   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      63.729  16.774   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      63.729  18.314   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      65.063  19.084   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      65.063  20.624   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      66.397  21.394   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      66.397  22.934   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   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   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   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-3-(octadec-11-enoyloxy)propyl octadec-11-enoic acid	Generator

Chemical Formula

C₃₉H₇₂O₅

Average Mass

621.0000 Da

Monoisotopic Mass

620.53798 Da

IUPAC Name

2-hydroxy-3-(octadec-11-enoyloxy)propyl octadec-11-enoate

Traditional Name

2-hydroxy-3-(octadec-11-enoyloxy)propyl octadec-11-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCC=CCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCC=CCCCCCC

InChI Identifier

InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,37,40H,3-12,17-36H2,1-2H3

InChI Key

KWCCFCRJFPDTAF-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
Sciadopitys verticillata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,3-diacylglycerols

Alternative Parents

Substituents

1,3-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	13.06	ChemAxon
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	188.34 m³·mol⁻¹	ChemAxon
Polarizability	82.62 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

162929561

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-3-(octadec-11-enoyloxy)propyl octadec-11-enoate (NP0310071)

MOL for NP0310071 (2-hydroxy-3-(octadec-11-enoyloxy)propyl octadec-11-enoate)

3D MOL for NP0310071 (2-hydroxy-3-(octadec-11-enoyloxy)propyl octadec-11-enoate)

3D SDF for NP0310071 (2-hydroxy-3-(octadec-11-enoyloxy)propyl octadec-11-enoate)

3D-SDF for NP0310071 (2-hydroxy-3-(octadec-11-enoyloxy)propyl octadec-11-enoate)

PDB for NP0310071 (2-hydroxy-3-(octadec-11-enoyloxy)propyl octadec-11-enoate)

3D PDB for NP0310071 (2-hydroxy-3-(octadec-11-enoyloxy)propyl octadec-11-enoate)

SMILES for NP0310071 (2-hydroxy-3-(octadec-11-enoyloxy)propyl octadec-11-enoate)

INCHI for NP0310071 (2-hydroxy-3-(octadec-11-enoyloxy)propyl octadec-11-enoate)

Structure for NP0310071 (2-hydroxy-3-(octadec-11-enoyloxy)propyl octadec-11-enoate)

3D Structure for NP0310071 (2-hydroxy-3-(octadec-11-enoyloxy)propyl octadec-11-enoate)