NP-MRD: Showing NP-Card for 2-hydroxy-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propyl nonadecanoate (NP0155433)

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Record Information

Version

2.0

Created at

2022-09-02 12:29:16 UTC

Updated at

2022-09-02 12:29:16 UTC

NP-MRD ID

NP0155433

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propyl nonadecanoate

Description

CHEMBL452985 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-[(9z,12z)-octadeca-9,12-dienoyloxy]propyl nonadecanoate is found in Hyoscyamus niger. Based on a literature review very few articles have been published on CHEMBL452985.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022214292D          

 45 44  0  0  0  0            999 V2000
   14.2757   13.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2757   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9901   11.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9901   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7046   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7046    9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4191    9.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1336    9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8480    9.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625    9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2783   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.5651   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  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
 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
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 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
 44 45  1  0  0  0  0
M  END

     RDKit          3D

119118  0  0  0  0  0  0  0  0999 V2000
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   14.8303   -0.0688   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4076   -0.3024    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5535   -0.9770   -1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9565    0.3348   -1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 22  1  0
 22 23  1  0
 22 21  1  0
 21 20  1  0
 20 18  1  0
 18 19  2  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
 45117  1  0
 45118  1  0
 45119  1  0
 44115  1  0
 44116  1  0
 43113  1  0
 43114  1  0
 42111  1  0
 42112  1  0
 41109  1  0
 41110  1  0
 40107  1  0
 40108  1  0
 39105  1  0
 39106  1  0
 38103  1  0
 38104  1  0
 37101  1  0
 37102  1  0
 36 99  1  0
 36100  1  0
 35 97  1  0
 35 98  1  0
 34 95  1  0
 34 96  1  0
 33 93  1  0
 33 94  1  0
 32 91  1  0
 32 92  1  0
 31 89  1  0
 31 90  1  0
 30 87  1  0
 30 88  1  0
 29 85  1  0
 29 86  1  0
 28 83  1  0
 28 84  1  0
 24 81  1  0
 24 82  1  0
 22 79  1  1
 23 80  1  0
 21 77  1  0
 21 78  1  0
 17 75  1  0
 17 76  1  0
 16 73  1  0
 16 74  1  0
 15 71  1  0
 15 72  1  0
 14 69  1  0
 14 70  1  0
 13 67  1  0
 13 68  1  0
 12 65  1  0
 12 66  1  0
 11 63  1  0
 11 64  1  0
 10 62  1  0
  9 61  1  0
  8 59  1  0
  8 60  1  0
  7 58  1  0
  6 57  1  0
  5 55  1  0
  5 56  1  0
  4 53  1  0
  4 54  1  0
  3 51  1  0
  3 52  1  0
  2 49  1  0
  2 50  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
M  END


  Mrv1652309022214292D          

 45 44  0  0  0  0            999 V2000
   14.2757   13.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2757   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9901   11.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9901   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7046   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7046    9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4191    9.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1336    9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8480    9.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625    9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  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
 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
 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
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0155433

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)45-37-38(41)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,38,41H,3-11,13,15-17,19,21-37H2,1-2H3/b14-12-,20-18-

> <INCHI_KEY>
PHVWLLRQGNSGAW-MLWYYCKJSA-N

> <FORMULA>
C40H74O5

> <MOLECULAR_WEIGHT>
635.027

> <EXACT_MASS>
634.553625483

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
83.85397851943198

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl nonadecanoate

> <ALOGPS_LOGP>
10.41

> <JCHEM_LOGP>
13.502093793666663

> <ALOGPS_LOGS>
-7.74

> <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>
192.93709999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl nonadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      26.648  24.625   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.648  23.085   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.982  22.315   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.982  20.775   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.315  20.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.315  18.465   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.649  17.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.983  18.465   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.316  17.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.650  18.465   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.984  20.775   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.317  20.005   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.651  20.775   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      39.985  20.005   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.318  20.775   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      42.652  20.005   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      43.986  20.775   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      43.986  22.315   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      45.319  20.005   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      46.653  20.775   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      47.987  20.005   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      47.987  18.465   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      49.320  20.775   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      50.654  20.005   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      51.988  20.775   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      51.988  22.315   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      53.322  20.005   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      54.655  20.775   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      55.989  20.005   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      57.323  20.775   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      58.656  20.005   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      59.990  20.775   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      61.324  20.005   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      62.657  20.775   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      63.991  20.005   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      65.325  20.775   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      66.658  20.005   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      67.992  20.775   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      69.326  20.005   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      70.659  20.775   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      71.993  20.005   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      73.327  20.775   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      74.660  20.005   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      75.994  20.775   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   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₇₄O₅

Average Mass

635.0270 Da

Monoisotopic Mass

634.55363 Da

IUPAC Name

2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl nonadecanoate

Traditional Name

2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl nonadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC

InChI Identifier

InChI=1S/C40H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)45-37-38(41)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,38,41H,3-11,13,15-17,19,21-37H2,1-2H3/b14-12-,20-18-

InChI Key

PHVWLLRQGNSGAW-MLWYYCKJSA-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
Hyoscyamus niger	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	10.41	ALOGPS
logP	13.5	ChemAxon
logS	-7.7	ALOGPS
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	37	ChemAxon
Refractivity	192.94 m³·mol⁻¹	ChemAxon
Polarizability	83.85 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

9094540

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10919289

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-[(9z,12z)-octadeca-9,12-dienoyloxy]propyl nonadecanoate (NP0155433)

MOL for NP0155433 (2-hydroxy-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propyl nonadecanoate)

3D MOL for NP0155433 (2-hydroxy-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propyl nonadecanoate)

3D SDF for NP0155433 (2-hydroxy-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propyl nonadecanoate)

3D-SDF for NP0155433 (2-hydroxy-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propyl nonadecanoate)

PDB for NP0155433 (2-hydroxy-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propyl nonadecanoate)

3D PDB for NP0155433 (2-hydroxy-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propyl nonadecanoate)

SMILES for NP0155433 (2-hydroxy-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propyl nonadecanoate)

INCHI for NP0155433 (2-hydroxy-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propyl nonadecanoate)

Structure for NP0155433 (2-hydroxy-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propyl nonadecanoate)

3D Structure for NP0155433 (2-hydroxy-3-[(9z,12z)-octadeca-9,12-dienoyloxy]propyl nonadecanoate)