NP-MRD: Showing NP-Card for 3-[(14,16-dimethyloctadecanoyl)oxy]-2-hydroxypropyl octadeca-9,12-dienoate (NP0145092)

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Record Information

Version

2.0

Created at

2022-09-02 00:13:13 UTC

Updated at

2022-09-02 00:13:13 UTC

NP-MRD ID

NP0145092

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(14,16-dimethyloctadecanoyl)oxy]-2-hydroxypropyl octadeca-9,12-dienoate

Description

168482-44-8 Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. 168482-44-8 Is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241501492D          

 46 45  0  0  0  0            999 V2000
   11.6092   14.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3237   13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3237   12.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0382   12.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0382   11.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7526   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7526   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4671   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1816   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8961   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    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
 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
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

     RDKit          3D

122121  0  0  0  0  0  0  0  0999 V2000
   15.6033   -2.8373   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9442   -1.3818    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9582   -0.6247   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6265   -0.6765   -1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5058   -0.0669   -1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7708    1.3361   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0757    2.3962   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8011    2.3412   -1.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7537    2.9176   -0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7041    2.2514   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2933    0.8799   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9379    0.8061   -1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8608    1.4185   -0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.2816   -1.8177   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8996   -2.9254   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  0
 16 75  1  0
 17 76  1  0
 17 77  1  0
 21 78  1  0
 21 79  1  0
 22 80  1  6
 23 81  1  0
 24 82  1  0
 24 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 30 89  1  0
 31 90  1  0
 31 91  1  0
 32 92  1  0
 32 93  1  0
 33 94  1  0
 33 95  1  0
 34 96  1  0
 34 97  1  0
 35 98  1  0
 35 99  1  0
 36100  1  0
 36101  1  0
 37102  1  0
 37103  1  0
 38104  1  0
 38105  1  0
 39106  1  0
 39107  1  0
 40108  1  1
 41109  1  0
 41110  1  0
 41111  1  0
 42112  1  0
 42113  1  0
 43114  1  6
 44115  1  0
 44116  1  0
 44117  1  0
 45118  1  0
 45119  1  0
 46120  1  0
 46121  1  0
 46122  1  0
M  END


  Mrv1533004241501492D          

 46 45  0  0  0  0            999 V2000
   11.6092   14.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3237   13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3237   12.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0382   12.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0382   11.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7526   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7526   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4671   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1816   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8961   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    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
 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
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0145092

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCC(C)CC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C41H76O5/c1-5-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-40(43)45-35-39(42)36-46-41(44)33-30-27-24-21-18-17-19-22-25-28-31-38(4)34-37(3)6-2/h10-11,13-14,37-39,42H,5-9,12,15-36H2,1-4H3

> <INCHI_KEY>
WFTOOGFFSZCCNW-UHFFFAOYSA-N

> <FORMULA>
C41H76O5

> <MOLECULAR_WEIGHT>
649.054

> <EXACT_MASS>
648.569275547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
84.7920576316791

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(14,16-dimethyloctadecanoyl)oxy]-2-hydroxypropyl octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.39

> <JCHEM_LOGP>
13.631563321333331

> <ALOGPS_LOGS>
-7.80

> <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>
197.4333

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(14,16-dimethyloctadecanoyl)oxy]-2-hydroxypropyl octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      21.671  26.372   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.004  25.602   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.004  24.062   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.338  23.292   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.338  21.752   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.672  20.982   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.672  19.442   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.005  18.672   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.339  19.442   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.673  18.672   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.006  19.442   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.674  19.442   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.007  18.672   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.341  19.442   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.675  18.672   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      39.008  19.442   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.342  18.672   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      40.342  17.132   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      41.676  19.442   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      43.009  18.672   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      44.343  19.442   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      44.343  20.982   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      45.677  18.672   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      47.010  19.442   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      48.344  18.672   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      48.344  17.132   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      49.678  19.442   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      51.012  18.672   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      52.345  19.442   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      53.679  18.672   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      55.013  19.442   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      56.346  18.672   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      57.680  19.442   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      59.014  18.672   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      60.347  19.442   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      61.681  18.672   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      63.015  19.442   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      64.348  18.672   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      65.682  19.442   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      65.682  20.982   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      67.016  18.672   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      68.349  19.442   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      68.349  20.982   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      69.683  18.672   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      71.017  19.442   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   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

View in JSmol

Synonyms

Value	Source
3-[(14,16-Dimethyloctadecanoyl)oxy]-2-hydroxypropyl octadeca-9,12-dienoic acid	Generator

Chemical Formula

C₄₁H₇₆O₅

Average Mass

649.0540 Da

Monoisotopic Mass

648.56928 Da

IUPAC Name

3-[(14,16-dimethyloctadecanoyl)oxy]-2-hydroxypropyl octadeca-9,12-dienoate

Traditional Name

3-[(14,16-dimethyloctadecanoyl)oxy]-2-hydroxypropyl octadeca-9,12-dienoate

CAS Registry Number

Not Available

SMILES

CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCC(C)CC(C)CC

InChI Identifier

InChI=1S/C41H76O5/c1-5-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-40(43)45-35-39(42)36-46-41(44)33-30-27-24-21-18-17-19-22-25-28-31-38(4)34-37(3)6-2/h10-11,13-14,37-39,42H,5-9,12,15-36H2,1-4H3

InChI Key

WFTOOGFFSZCCNW-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

Octadecanoid
1,3-acyl-sn-glycerol
Diacylglycerol
Diradylglycerol
Fatty acid ester
Glycerolipid
Dicarboxylic acid or derivatives
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	10.39	ALOGPS
logP	13.63	ChemAxon
logS	-7.8	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	197.43 m³·mol⁻¹	ChemAxon
Polarizability	84.79 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

57370449

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(14,16-dimethyloctadecanoyl)oxy]-2-hydroxypropyl octadeca-9,12-dienoate (NP0145092)

MOL for NP0145092 (3-[(14,16-dimethyloctadecanoyl)oxy]-2-hydroxypropyl octadeca-9,12-dienoate)

3D MOL for NP0145092 (3-[(14,16-dimethyloctadecanoyl)oxy]-2-hydroxypropyl octadeca-9,12-dienoate)

3D SDF for NP0145092 (3-[(14,16-dimethyloctadecanoyl)oxy]-2-hydroxypropyl octadeca-9,12-dienoate)

3D-SDF for NP0145092 (3-[(14,16-dimethyloctadecanoyl)oxy]-2-hydroxypropyl octadeca-9,12-dienoate)

PDB for NP0145092 (3-[(14,16-dimethyloctadecanoyl)oxy]-2-hydroxypropyl octadeca-9,12-dienoate)

3D PDB for NP0145092 (3-[(14,16-dimethyloctadecanoyl)oxy]-2-hydroxypropyl octadeca-9,12-dienoate)

SMILES for NP0145092 (3-[(14,16-dimethyloctadecanoyl)oxy]-2-hydroxypropyl octadeca-9,12-dienoate)

INCHI for NP0145092 (3-[(14,16-dimethyloctadecanoyl)oxy]-2-hydroxypropyl octadeca-9,12-dienoate)

Structure for NP0145092 (3-[(14,16-dimethyloctadecanoyl)oxy]-2-hydroxypropyl octadeca-9,12-dienoate)

3D Structure for NP0145092 (3-[(14,16-dimethyloctadecanoyl)oxy]-2-hydroxypropyl octadeca-9,12-dienoate)