NP-MRD: Showing NP-Card for 2-hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-enoate (NP0243470)

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Record Information

Version

1.0

Created at

2022-09-07 04:01:29 UTC

Updated at

2022-09-07 04:01:29 UTC

NP-MRD ID

NP0243470

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-enoate

Description

2-Hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-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-9-enoyloxy)propyl octadec-9-enoate is found in Brucea javanica and Sciadopitys verticillata. 2-Hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171504042D          

 44 43  0  0  0  0            999 V2000
    8.0882   12.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026   12.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   12.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2368    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2368    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9512    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9512    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6657    3.4322    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
 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
 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

     RDKit          3D

116115  0  0  0  0  0  0  0  0999 V2000
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   11.7422    0.6700    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1200    0.0088    2.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7675   -0.5173    2.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5036   -1.6592    1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9175   -1.6707   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1631   -1.6992   -1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6954   -1.7259   -1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2180   -1.7980   -2.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  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
 38102  1  0
 38103  1  0
 37100  1  0
 37101  1  0
 36 99  1  0
 35 98  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  1
 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 63  1  0
  9 62  1  0
  8 60  1  0
  8 61  1  0
  7 58  1  0
  7 59  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


  Mrv1533004171504042D          

 44 43  0  0  0  0            999 V2000
    8.0882   12.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026   12.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   12.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2368    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2368    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9512    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9512    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6657    3.4322    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
 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
 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>
NP0243470

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COC(=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)43-35-37(40)36-44-39(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>
DRAWQKGUORNASA-UHFFFAOYSA-N

> <FORMULA>
C39H72O5

> <MOLECULAR_WEIGHT>
621.0

> <EXACT_MASS>
620.537975418

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
82.84343881980097

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-enoate

> <ALOGPS_LOGP>
10.28

> <JCHEM_LOGP>
13.057525128666665

> <ALOGPS_LOGS>
-7.71

> <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>
188.3361

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      15.098  22.577   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.432  23.347   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.765  22.577   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.765  21.037   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.099  20.267   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.099  18.727   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.433  17.957   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.433  16.417   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.766  15.647   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      32.436  15.647   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      33.769  13.337   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      36.437  11.797   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      39.104  13.337   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      40.438  15.647   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      52.441  13.337   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      53.775  14.107   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      55.108  13.337   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      55.108  11.797   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      56.442  11.027   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      56.442   9.487   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      57.776   8.717   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      57.776   7.177   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      59.109   6.407   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-9-enoyloxy)propyl octadec-9-enoic acid	Generator
Glyceryl dioleic acid	Generator
(+--)-1,2-Diolein	MeSH
(+--)-1,2-Dioleoylglycerol	MeSH
1,2-Diolein	MeSH
1,2-Dioleoyl-DL-glycerol	MeSH
1,2-Dioleoyl-rac-glycerol	MeSH
1,2-Dioleoylglycerol	MeSH
1,2-Glyceryl dioleate	MeSH
9-Octadecenoic acid (9Z)-, 1,1'-(1-(hydroxymethyl)-1,2-ethanediyl) ester	MeSH
9-Octadecenoic acid (9Z)-, 1-(hydroxymethyl)-1,2-ethanediyl ester	MeSH
9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol	MeSH
9-Octadecenoic acid (Z)-, 1-(hydroxymethyl)-1,2-ethanediyl ester	MeSH
Di-oleoylglycerol	MeSH
Diolein	MeSH
Dioleoylglycerol	MeSH
Glycerol dioleate	MeSH
Glyceryl 1,2-dioleate	MeSH
Oleic acid diglyceride	MeSH

Chemical Formula

C₃₉H₇₂O₅

Average Mass

621.0000 Da

Monoisotopic Mass

620.53798 Da

IUPAC Name

2-hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-enoate

Traditional Name

2-hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COC(=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)43-35-37(40)36-44-39(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

DRAWQKGUORNASA-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
Brucea javanica	LOTUS Database	35616633
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	10.28	ALOGPS
logP	13.06	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	36	ChemAxon
Refractivity	188.34 m³·mol⁻¹	ChemAxon
Polarizability	82.84 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

33120

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-9-enoyloxy)propyl octadec-9-enoate (NP0243470)

MOL for NP0243470 (2-hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-enoate)

3D MOL for NP0243470 (2-hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-enoate)

3D SDF for NP0243470 (2-hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-enoate)

3D-SDF for NP0243470 (2-hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-enoate)

PDB for NP0243470 (2-hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-enoate)

3D PDB for NP0243470 (2-hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-enoate)

SMILES for NP0243470 (2-hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-enoate)

INCHI for NP0243470 (2-hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-enoate)

Structure for NP0243470 (2-hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-enoate)

3D Structure for NP0243470 (2-hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-enoate)