NP-MRD: Showing NP-Card for 3-[(9z)-hexadec-9-enoyloxy]butan-2-yl (11e)-octadec-11-enoate (NP0231820)

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Record Information

Version

2.0

Created at

2022-09-06 12:50:26 UTC

Updated at

2022-09-06 12:50:27 UTC

NP-MRD ID

NP0231820

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(9z)-hexadec-9-enoyloxy]butan-2-yl (11e)-octadec-11-enoate

Description

(E)-11-Octadecenoic acid 1-methyl-2-[[(Z)-9-hexadecenoyl]oxy]propyl ester belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 3-[(9z)-hexadec-9-enoyloxy]butan-2-yl (11e)-octadec-11-enoate is found in Coix lacryma-jobi. Based on a literature review very few articles have been published on (E)-11-Octadecenoic acid 1-methyl-2-[[(Z)-9-hexadecenoyl]oxy]propyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062214502D          

 42 41  0  0  0  0            999 V2000
    8.0882   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    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
   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
   16.6618    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    6.3197    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
   18.8052    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    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
   20.2342    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   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
   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
   28.8078    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2368   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2368   10.8572    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  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
M  END

     RDKit          3D

112111  0  0  0  0  0  0  0  0999 V2000
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   10.0452   -0.7361   -3.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7632   -0.8865   -3.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7936    0.2081   -3.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 83  1  0
 26 80  1  0
 26 81  1  0
 21 76  1  6
 22 77  1  0
 22 78  1  0
 22 79  1  0
 19 72  1  6
 20 73  1  0
 20 74  1  0
 20 75  1  0
 15 70  1  0
 15 71  1  0
 14 68  1  0
 14 69  1  0
 13 66  1  0
 13 67  1  0
 12 64  1  0
 12 65  1  0
 11 62  1  0
 11 63  1  0
 10 60  1  0
 10 61  1  0
  9 58  1  0
  9 59  1  0
  8 57  1  0
  7 56  1  0
  6 54  1  0
  6 55  1  0
  5 52  1  0
  5 53  1  0
  4 50  1  0
  4 51  1  0
  3 48  1  0
  3 49  1  0
  2 46  1  0
  2 47  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
M  END


  Mrv1652309062214502D          

 42 41  0  0  0  0            999 V2000
    8.0882   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    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
   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
   16.6618    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    6.3197    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
   18.8052    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    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
   20.2342    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   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
   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
   28.8078    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2368   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2368   10.8572    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  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
M  END
> <DATABASE_ID>
NP0231820

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC\C=C\CCCCCCCCCC(=O)OC(C)C(C)OC(=O)CCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H70O4/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-38(40)42-36(4)35(3)41-37(39)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2/h15-18,35-36H,5-14,19-34H2,1-4H3/b17-15+,18-16-

> <INCHI_KEY>
DPQCZNIGGNJGTD-LINYASERSA-N

> <FORMULA>
C38H70O4

> <MOLECULAR_WEIGHT>
590.974

> <EXACT_MASS>
590.527410734

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
77.65418182364995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(9Z)-hexadec-9-enoyloxy]butan-2-yl (11E)-octadec-11-enoate

> <JCHEM_LOGP>
13.63187279

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745605015284968

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
182.0092

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(9Z)-hexadec-9-enoyloxy]butan-2-yl (11E)-octadec-11-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      15.098  21.037   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.432  20.267   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.432  18.727   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.765  17.957   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.765  16.417   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.099  15.647   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.099  14.107   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.433  13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      31.102  11.797   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      32.436  14.107   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.769  11.797   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      35.103  15.647   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      36.437  13.337   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      37.770  15.647   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+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      53.775  15.647   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      55.108  16.417   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      55.108  17.957   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      56.442  18.727   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      56.442  20.267   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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   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                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

View in JSmol

Synonyms

Value	Source
(e)-11-Octadecenoate 1-methyl-2-[[(Z)-9-hexadecenoyl]oxy]propyl ester	Generator

Chemical Formula

C₃₈H₇₀O₄

Average Mass

590.9740 Da

Monoisotopic Mass

590.52741 Da

IUPAC Name

3-[(9Z)-hexadec-9-enoyloxy]butan-2-yl (11E)-octadec-11-enoate

Traditional Name

3-[(9Z)-hexadec-9-enoyloxy]butan-2-yl (11E)-octadec-11-enoate

CAS Registry Number

Not Available

SMILES

CCCCCC\C=C\CCCCCCCCCC(=O)OC(C)C(C)OC(=O)CCCCCCC\C=C/CCCCCC

InChI Identifier

InChI=1S/C38H70O4/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-38(40)42-36(4)35(3)41-37(39)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2/h15-18,35-36H,5-14,19-34H2,1-4H3/b17-15+,18-16-

InChI Key

DPQCZNIGGNJGTD-LINYASERSA-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
Coix lacryma-jobi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	13.63	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	182.01 m³·mol⁻¹	ChemAxon
Polarizability	77.65 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

4475169

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5316001

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(9z)-hexadec-9-enoyloxy]butan-2-yl (11e)-octadec-11-enoate (NP0231820)

MOL for NP0231820 (3-[(9z)-hexadec-9-enoyloxy]butan-2-yl (11e)-octadec-11-enoate)

3D MOL for NP0231820 (3-[(9z)-hexadec-9-enoyloxy]butan-2-yl (11e)-octadec-11-enoate)

3D SDF for NP0231820 (3-[(9z)-hexadec-9-enoyloxy]butan-2-yl (11e)-octadec-11-enoate)

3D-SDF for NP0231820 (3-[(9z)-hexadec-9-enoyloxy]butan-2-yl (11e)-octadec-11-enoate)

PDB for NP0231820 (3-[(9z)-hexadec-9-enoyloxy]butan-2-yl (11e)-octadec-11-enoate)

3D PDB for NP0231820 (3-[(9z)-hexadec-9-enoyloxy]butan-2-yl (11e)-octadec-11-enoate)

SMILES for NP0231820 (3-[(9z)-hexadec-9-enoyloxy]butan-2-yl (11e)-octadec-11-enoate)

INCHI for NP0231820 (3-[(9z)-hexadec-9-enoyloxy]butan-2-yl (11e)-octadec-11-enoate)

Structure for NP0231820 (3-[(9z)-hexadec-9-enoyloxy]butan-2-yl (11e)-octadec-11-enoate)

3D Structure for NP0231820 (3-[(9z)-hexadec-9-enoyloxy]butan-2-yl (11e)-octadec-11-enoate)