NP-MRD: Showing NP-Card for 1-hydroxy-3-(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate (NP0260299)

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Record Information

Version

1.0

Created at

2022-09-08 02:25:23 UTC

Updated at

2022-09-08 02:25:23 UTC

NP-MRD ID

NP0260299

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-hydroxy-3-(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate

Description

1,2-Dioleoyl-rac-glycerol belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. 1-hydroxy-3-(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate is found in Sciadopitys verticillata. It was first documented in 2004 (PMID: 18465266). Based on a literature review a significant number of articles have been published on 1,2-Dioleoyl-rac-glycerol (PMID: 34390909) (PMID: 21764360) (PMID: 19841907) (PMID: 16981434).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082204252D          

 44 43  0  0  0  0            999 V2000
    3.2783    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.2848   11.3802    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
  6  7  1  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
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 43 44  1  0  0  0  0
M  END

     RDKit          3D

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 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  0
 16 75  1  0
 17 76  1  0
 17 77  1  0
 21 78  1  0
 21 79  1  0
 22 80  1  1
 23 81  1  0
 23 82  1  0
 24 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 30 89  1  0
 31 90  1  0
 31 91  1  0
 32 92  1  0
 32 93  1  0
 33 94  1  0
 33 95  1  0
 34 96  1  0
 34 97  1  0
 35 98  1  0
 36 99  1  0
 37100  1  0
 37101  1  0
 38102  1  0
 38103  1  0
 39104  1  0
 39105  1  0
 40106  1  0
 40107  1  0
 41108  1  0
 41109  1  0
 42110  1  0
 42111  1  0
 43112  1  0
 43113  1  0
 44114  1  0
 44115  1  0
 44116  1  0
M  END


  Mrv1652309082204252D          

 44 43  0  0  0  0            999 V2000
    3.2783    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5703    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5703   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848   10.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848   11.3802    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
  6  7  1  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
 22 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
 35 34  1  4  0  0  0
 35 36  2  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
 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>
NP0260299

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3

> <INCHI_KEY>
AFSHUZFNMVJNKX-UHFFFAOYSA-N

> <FORMULA>
C39H72O5

> <MOLECULAR_WEIGHT>
621.0

> <EXACT_MASS>
620.537975418

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
82.1235668504698

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-3-(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate

> <JCHEM_LOGP>
13.057525128666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
188.3361

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-3-(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       6.120  12.773   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.453  12.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.787  12.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.121  12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.454  12.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.788  12.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.122  12.773   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.455  12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.789  12.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.123  12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      28.792  10.463   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      30.126  12.773   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.793  14.313   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      34.127  15.083   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      34.127  12.003   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      35.460  14.313   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      46.130  12.773   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      47.464  12.003   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      48.797  12.773   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      48.797  14.313   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      50.131  15.083   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      50.131  16.623   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      51.465  17.393   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      51.465  18.933   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      52.798  19.703   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      52.798  21.243   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   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   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

Not Available

Chemical Formula

C₃₉H₇₂O₅

Average Mass

621.0000 Da

Monoisotopic Mass

620.53798 Da

IUPAC Name

1-hydroxy-3-(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate

Traditional Name

1-hydroxy-3-(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC

InChI Identifier

InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3

InChI Key

AFSHUZFNMVJNKX-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 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,2-diacylglycerols

Alternative Parents

Substituents

1,2-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a small molecule (CPD-11689 )

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)	14.58	ChemAxon
pKa (Strongest Basic)	-3	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	82.12 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

HMDB0244087

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1284

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1324

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Choi Y, Park JY, Chang PS: Direct and simultaneous analysis of lipase-catalyzed hydrolysis of high-oleic oil model by chiral stationary phase HPLC-ELSD. Food Chem. 2022 Jan 15;367:130750. doi: 10.1016/j.foodchem.2021.130750. Epub 2021 Aug 3. [PubMed:34390909 ]
Bista RK, Bruch RF, Covington AM: Infrared spectroscopic study of thermotropic phase behavior of newly developed synthetic biopolymers. Spectrochim Acta A Mol Biomol Spectrosc. 2011 Oct 15;81(1):583-9. doi: 10.1016/j.saa.2011.06.055. Epub 2011 Jun 30. [PubMed:21764360 ]
Bista RK, Bruch RF, Covington AM: Spectroscopic characterization of bionanoparticles originating from newly developed self-forming synthetic PEGylated lipids (QuSomes). Anal Bioanal Chem. 2010 Feb;396(3):1045-55. doi: 10.1007/s00216-009-3216-8. Epub 2009 Oct 16. [PubMed:19841907 ]
Bidhe RM, Ghosh S: Acute and subchronic (28-day) oral toxicity study in rats fed with novel surfactants. AAPS J. 2004;6(2):7-16. doi: 10.1208/ps060214. [PubMed:18465266 ]
Yu K, McCracken CT Jr, Li R, Hildebrand DF: Diacylglycerol acyltransferases from Vernonia and Stokesia prefer substrates with vernolic acid. Lipids. 2006 Jun;41(6):557-66. doi: 10.1007/s11745-006-5005-x. [PubMed:16981434 ]
LOTUS database [Link]

Showing NP-Card for 1-hydroxy-3-(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate (NP0260299)

MOL for NP0260299 (1-hydroxy-3-(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate)

3D MOL for NP0260299 (1-hydroxy-3-(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate)

3D SDF for NP0260299 (1-hydroxy-3-(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate)

3D-SDF for NP0260299 (1-hydroxy-3-(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate)

PDB for NP0260299 (1-hydroxy-3-(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate)

3D PDB for NP0260299 (1-hydroxy-3-(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate)

SMILES for NP0260299 (1-hydroxy-3-(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate)

INCHI for NP0260299 (1-hydroxy-3-(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate)

Structure for NP0260299 (1-hydroxy-3-(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate)

3D Structure for NP0260299 (1-hydroxy-3-(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate)