NP-MRD: Showing NP-Card for 3-[3-(dimethylamino)-3-[ethyl(hydroxy)carbamoyl]propoxy]-2-(hexadecanoyloxy)propyl (9e,12e)-octadeca-9,12-dienoate (NP0292363)

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Record Information

Version

2.0

Created at

2022-09-09 23:51:35 UTC

Updated at

2022-09-09 23:51:36 UTC

NP-MRD ID

NP0292363

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[3-(dimethylamino)-3-[ethyl(hydroxy)carbamoyl]propoxy]-2-(hexadecanoyloxy)propyl (9e,12e)-octadeca-9,12-dienoate

Description

Neoengleromycin 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. Based on a literature review very few articles have been published on Neoengleromycin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102201512D          

 54 53  0  0  0  0            999 V2000
   16.8020   15.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020   14.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875   14.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875   13.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3730   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3730   12.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6586   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6586   10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3730   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3730    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    7.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    6.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    5.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    5.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    5.9881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    4.7506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    4.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    4.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    5.5756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    4.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    5.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 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
 53 54  1  0  0  0  0
M  END

     RDKit          3D

138137  0  0  0  0  0  0  0  0999 V2000
    6.4556    1.2511   -6.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645    0.7749   -6.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    0.8107   -7.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    0.3148   -7.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    0.4127   -8.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -0.0740   -8.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -0.5808   -7.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -1.0672   -7.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754   -0.4517   -6.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -1.2115   -5.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631   -0.8667   -4.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4270   -1.1080   -3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388   -2.4970   -3.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667   -2.7382   -1.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389   -4.1121   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707   -4.2877   -2.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137   -3.4953   -2.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688   -2.0597   -1.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784   -1.5793   -0.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -1.0832   -2.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    0.2570   -2.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.9149   -1.9612 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2859    1.0207   -2.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323    1.6114   -2.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770    0.9542   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3646    1.6522   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    0.9327    0.0160 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2683    1.1947    1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2892    0.5408    1.9199 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0530    2.1879    6.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4629    1.7743    7.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309102201512D          

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  1  2  1  0  0  0  0
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 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292363

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC(COCCC(N(C)C)C(=O)N(O)CC)COC(=O)CCCCCCC\C=C\C\C=C\CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H84N2O7/c1-6-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-43(48)53-40-41(39-52-38-37-42(46(4)5)45(50)47(51)8-3)54-44(49)36-34-32-30-28-26-23-20-18-16-14-12-10-7-2/h15,17,21-22,41-42,51H,6-14,16,18-20,23-40H2,1-5H3/b17-15+,22-21+

> <INCHI_KEY>
UAJNLGQNWWLNNT-DGSHHMFQSA-N

> <FORMULA>
C45H84N2O7

> <MOLECULAR_WEIGHT>
765.174

> <EXACT_MASS>
764.627853053

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
96.44457629204295

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3-(dimethylamino)-3-[ethyl(hydroxy)carbamoyl]propoxy]-2-(hexadecanoyloxy)propyl (9E,12E)-octadeca-9,12-dienoate

> <JCHEM_LOGP>
12.080582789936889

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.365185142017207

> <JCHEM_PKA_STRONGEST_BASIC>
7.215981665261372

> <JCHEM_POLAR_SURFACE_AREA>
105.61000000000001

> <JCHEM_REFRACTIVITY>
225.8318

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[3-(dimethylamino)-3-[ethyl(hydroxy)carbamoyl]propoxy]-2-(hexadecanoyloxy)propyl (9E,12E)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      31.364  28.888   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.364  27.348   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.030  26.578   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.030  25.038   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.696  24.268   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.696  22.728   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.363  21.958   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.363  20.418   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.696  19.648   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.696  18.108   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.364  18.108   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.697  17.338   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.031  18.108   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.365  17.338   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.698  18.108   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.032  17.338   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.366  18.108   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      39.366  19.648   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      40.699  17.338   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      42.033  18.108   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      43.367  17.338   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      43.367  15.798   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      44.700  15.028   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      44.700  13.488   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      46.034  12.718   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      46.034  11.178   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      47.368  10.408   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      48.702  11.178   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      47.368   8.868   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0      46.034   8.098   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      48.702   8.098   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      48.702   6.558   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      44.700  10.408   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      44.700   8.868   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      43.367  11.178   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      44.700  18.108   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      46.034  17.338   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      46.034  15.798   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      47.368  18.108   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      48.702  17.338   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      50.035  18.108   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      51.369  17.338   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      52.703  18.108   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      54.036  17.338   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      55.370  18.108   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      56.704  17.338   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      58.037  18.108   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      59.371  17.338   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      60.705  18.108   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      62.038  17.338   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      63.372  18.108   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      64.706  17.338   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      66.039  18.108   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   37                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   27   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   22   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   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                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₈₄N₂O₇

Average Mass

765.1740 Da

Monoisotopic Mass

764.62785 Da

IUPAC Name

3-[3-(dimethylamino)-3-[ethyl(hydroxy)carbamoyl]propoxy]-2-(hexadecanoyloxy)propyl (9E,12E)-octadeca-9,12-dienoate

Traditional Name

3-[3-(dimethylamino)-3-[ethyl(hydroxy)carbamoyl]propoxy]-2-(hexadecanoyloxy)propyl (9E,12E)-octadeca-9,12-dienoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC(COCCC(N(C)C)C(=O)N(O)CC)COC(=O)CCCCCCC\C=C\C\C=C\CCCCC

InChI Identifier

InChI=1S/C45H84N2O7/c1-6-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-43(48)53-40-41(39-52-38-37-42(46(4)5)45(50)47(51)8-3)54-44(49)36-34-32-30-28-26-23-20-18-16-14-12-10-7-2/h15,17,21-22,41-42,51H,6-14,16,18-20,23-40H2,1-5H3/b17-15+,22-21+

InChI Key

UAJNLGQNWWLNNT-DGSHHMFQSA-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
Alkyldiacylglycerol
Alpha-amino acid or derivatives
Fatty acid ester
Glycerol ether
Glycerolipid
Dicarboxylic acid or derivatives
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Hydroxamic acid
Carboxylic acid derivative
Dialkyl ether
Ether
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Amine
Organic oxide
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	12.08	ChemAxon
pKa (Strongest Acidic)	8.37	ChemAxon
pKa (Strongest Basic)	7.22	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	105.61 Å²	ChemAxon
Rotatable Bond Count	41	ChemAxon
Refractivity	225.83 m³·mol⁻¹	ChemAxon
Polarizability	96.44 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

102246732

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[3-(dimethylamino)-3-[ethyl(hydroxy)carbamoyl]propoxy]-2-(hexadecanoyloxy)propyl (9e,12e)-octadeca-9,12-dienoate (NP0292363)

MOL for NP0292363 (3-[3-(dimethylamino)-3-[ethyl(hydroxy)carbamoyl]propoxy]-2-(hexadecanoyloxy)propyl (9e,12e)-octadeca-9,12-dienoate)

3D MOL for NP0292363 (3-[3-(dimethylamino)-3-[ethyl(hydroxy)carbamoyl]propoxy]-2-(hexadecanoyloxy)propyl (9e,12e)-octadeca-9,12-dienoate)

3D SDF for NP0292363 (3-[3-(dimethylamino)-3-[ethyl(hydroxy)carbamoyl]propoxy]-2-(hexadecanoyloxy)propyl (9e,12e)-octadeca-9,12-dienoate)

3D-SDF for NP0292363 (3-[3-(dimethylamino)-3-[ethyl(hydroxy)carbamoyl]propoxy]-2-(hexadecanoyloxy)propyl (9e,12e)-octadeca-9,12-dienoate)

PDB for NP0292363 (3-[3-(dimethylamino)-3-[ethyl(hydroxy)carbamoyl]propoxy]-2-(hexadecanoyloxy)propyl (9e,12e)-octadeca-9,12-dienoate)

3D PDB for NP0292363 (3-[3-(dimethylamino)-3-[ethyl(hydroxy)carbamoyl]propoxy]-2-(hexadecanoyloxy)propyl (9e,12e)-octadeca-9,12-dienoate)

SMILES for NP0292363 (3-[3-(dimethylamino)-3-[ethyl(hydroxy)carbamoyl]propoxy]-2-(hexadecanoyloxy)propyl (9e,12e)-octadeca-9,12-dienoate)

INCHI for NP0292363 (3-[3-(dimethylamino)-3-[ethyl(hydroxy)carbamoyl]propoxy]-2-(hexadecanoyloxy)propyl (9e,12e)-octadeca-9,12-dienoate)

Structure for NP0292363 (3-[3-(dimethylamino)-3-[ethyl(hydroxy)carbamoyl]propoxy]-2-(hexadecanoyloxy)propyl (9e,12e)-octadeca-9,12-dienoate)

3D Structure for NP0292363 (3-[3-(dimethylamino)-3-[ethyl(hydroxy)carbamoyl]propoxy]-2-(hexadecanoyloxy)propyl (9e,12e)-octadeca-9,12-dienoate)