Np mrd loader

Showing NP-Card for 1,3-bis(octadec-9-enoyloxy)propan-2-yl octadeca-9,12-dienoate (NP0322446)

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Record Information
Version2.0
Created at2022-09-12 01:12:47 UTC
Updated at2022-09-12 01:12:48 UTC
NP-MRD IDNP0322446
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,3-bis(octadec-9-enoyloxy)propan-2-yl octadeca-9,12-dienoate
DescriptionSCHEMBL17452404 belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. 1,3-bis(octadec-9-enoyloxy)propan-2-yl octadeca-9,12-dienoate is found in Dirca palustris. Based on a literature review very few articles have been published on SCHEMBL17452404.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0322446 (1,3-bis(octadec-9-enoyloxy)propan-2-yl octadeca-9,12-dienoate)


  Mrv1652309122203122D          

 63 62  0  0  0  0            999 V2000
   10.2316    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    2.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    3.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    6.3197    0.0000 O   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
   19.5197    7.1447    0.0000 C   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
   18.0908    7.1447    0.0000 O   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
   16.6618    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
   15.2329    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
   13.8039    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
   12.3750    7.1447    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
   11.6605    8.3822    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
   10.9461    9.6197    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
   10.2316   10.8572    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
    9.5171   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
    8.0882   12.0947    0.0000 C   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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  4  0  0  0
 33 34  2  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
 21 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 54 53  1  4  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
Download

3D MOL for NP0322446 (1,3-bis(octadec-9-enoyloxy)propan-2-yl octadeca-9,12-dienoate)

Download
3D SDF for NP0322446 (1,3-bis(octadec-9-enoyloxy)propan-2-yl octadeca-9,12-dienoate)

  Mrv1652309122203122D          

 63 62  0  0  0  0            999 V2000
   10.2316    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    2.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    3.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    6.3197    0.0000 O   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
   19.5197    7.1447    0.0000 C   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
   18.0908    7.1447    0.0000 O   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
   16.6618    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
   15.2329    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
   13.8039    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
   12.3750    7.1447    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
   11.6605    8.3822    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
   10.9461    9.6197    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
   10.2316   10.8572    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
    9.5171   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
    8.0882   12.0947    0.0000 C   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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322446

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,25-30,54H,4-17,19-20,22-24,31-53H2,1-3H3

> <INCHI_KEY>
UBFOEWXGSAZLKS-UHFFFAOYSA-N

> <FORMULA>
C57H102O6

> <MOLECULAR_WEIGHT>
883.437

> <EXACT_MASS>
882.767641004

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
165

> <JCHEM_AVERAGE_POLARIZABILITY>
117.25927239036366

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(octadec-9-enoyloxy)propan-2-yl octadeca-9,12-dienoate

> <JCHEM_LOGP>
20.143873047666673

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5658679853667286

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
273.3627

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis(octadec-9-enoyloxy)propan-2-yl octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0322446 (1,3-bis(octadec-9-enoyloxy)propan-2-yl octadeca-9,12-dienoate)
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PDB for NP0322446 (1,3-bis(octadec-9-enoyloxy)propan-2-yl octadeca-9,12-dienoate)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      19.099   0.247   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.433  -0.523   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.766   0.247   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.100  -0.523   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.434   0.247   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.767  -0.523   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.101   0.247   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.435  -0.523   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.768   0.247   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.768   1.787   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.102   2.557   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.102   4.097   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.436   4.867   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.436   6.407   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.769   7.177   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.769   8.717   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.103   9.487   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.103  11.027   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      33.769  11.797   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      36.437  11.797   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      33.769  13.337   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      32.436  15.647   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.766  15.647   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.433  16.417   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.433  17.957   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.099  18.727   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.099  20.267   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.765  21.037   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.765  22.577   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.432  23.347   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.098  22.577   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      39.104  13.337   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      40.438  15.647   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      52.441  13.337   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      53.775  14.107   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      55.108  13.337   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      55.108  11.797   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      56.442  11.027   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      56.442   9.487   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      57.776   8.717   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      57.776   7.177   0.000  0.00  0.00           C+0
HETATM   63  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   43                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   21   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  124    0
END

Download
3D PDB for NP0322446 (1,3-bis(octadec-9-enoyloxy)propan-2-yl octadeca-9,12-dienoate)
Download
SMILES for NP0322446 (1,3-bis(octadec-9-enoyloxy)propan-2-yl octadeca-9,12-dienoate)
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC
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INCHI for NP0322446 (1,3-bis(octadec-9-enoyloxy)propan-2-yl octadeca-9,12-dienoate)
InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,25-30,54H,4-17,19-20,22-24,31-53H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC57H102O6
Average Mass883.4370 Da
Monoisotopic Mass882.76764 Da
IUPAC Name1,3-bis(octadec-9-enoyloxy)propan-2-yl octadeca-9,12-dienoate
Traditional Name1,3-bis(octadec-9-enoyloxy)propan-2-yl octadeca-9,12-dienoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC
InChI Identifier
InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,25-30,54H,4-17,19-20,22-24,31-53H2,1-3H3
InChI KeyUBFOEWXGSAZLKS-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Dirca palustrisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerolipids  
Sub ClassTriradylcglycerols  
Direct ParentTriacylglycerols  
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
    • 

  • Octadecanoid
    • 

  • Tricarboxylic acid or derivatives
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP20.14ChemAxon
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity273.36 m³·mol⁻¹ChemAxon
Polarizability117.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54344355  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]