NP-MRD: Showing NP-Card for Isopropyl dodecanoate (NP0009365)

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Record Information

Version

2.0

Created at

2020-12-09 06:46:10 UTC

Updated at

2021-08-19 23:59:47 UTC

NP-MRD ID

NP0009365

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isopropyl dodecanoate

Provided By

NPAtlas

Description

Isopropyl_laurate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Isopropyl_laurate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Isopropyl dodecanoate is found in Flavobacterium and Lonicera japonica. Based on a literature review very few articles have been published on Isopropyl_laurate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106343D          

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M  END

     RDKit          3D

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  Mrv1652306242106343D          

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 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009365

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-13-15(16)17-14(2)3/h14H,4-13H2,1-3H3

> <INCHI_KEY>
UJPPXNXOEVDSRW-UHFFFAOYSA-N

> <FORMULA>
C15H30O2

> <MOLECULAR_WEIGHT>
242.3975

> <EXACT_MASS>
242.224580204

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
31.92582949214509

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl dodecanoate

> <ALOGPS_LOGP>
6.17

> <JCHEM_LOGP>
5.3975851530000005

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.040281578838514

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
72.61609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl laurate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 46  0  0  0  0  0  0  0  0999 V2000
   -6.5525   -2.4238   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1237   -1.0152   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6264   -0.9184   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    0.4951   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351    0.4783   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498    1.8719   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305    2.0014   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666    1.6736    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    1.7969    1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    1.0474    0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302    1.2455   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449    0.3583   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657    0.3544   -1.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3770   -0.4338    0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005   -1.2746    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -0.8403    1.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723   -2.6778    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1085   -3.0644   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0851   -2.7891    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6625   -2.5269   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5899   -0.2745    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4141   -0.7455   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4160   -1.1479    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1362   -1.6123   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3866    0.7881   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6655    1.1556    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -0.2531   -0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071    0.1462    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    2.1065   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721    2.6207    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333    1.2486   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    3.0305   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    2.2952    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726    0.5819    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771    1.6162    2.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580    2.9298    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674    1.3306    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771   -0.0612    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    2.3120   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064    1.0234   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751   -1.1989   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7213    0.2378    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511   -1.4558    0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1457   -1.0639    2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9635   -3.2709    0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991   -3.1188   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702   -2.5786    1.2918 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.553  -2.424  -0.204  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.124  -1.015  -0.494  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.626  -0.918  -0.270  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.141   0.495  -0.551  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.635   0.478  -0.296  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.150   1.872  -0.573  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.631   2.001  -0.355  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.267   1.674   1.038  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.110   1.797   1.492  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.232   1.047   0.930  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.630   1.246  -0.492  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.845   0.358  -0.755  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.366   0.354  -1.898  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.377  -0.434   0.232  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.500  -1.275   0.044  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.545  -0.840   1.055  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.072  -2.678   0.417  0.00  0.00           C+0
HETATM   18  H   UNK     0      -6.109  -3.064  -1.017  0.00  0.00           H+0
HETATM   19  H   UNK     0      -6.085  -2.789   0.737  0.00  0.00           H+0
HETATM   20  H   UNK     0      -7.662  -2.527  -0.174  0.00  0.00           H+0
HETATM   21  H   UNK     0      -6.590  -0.275   0.184  0.00  0.00           H+0
HETATM   22  H   UNK     0      -6.414  -0.746  -1.516  0.00  0.00           H+0
HETATM   23  H   UNK     0      -4.416  -1.148   0.786  0.00  0.00           H+0
HETATM   24  H   UNK     0      -4.136  -1.612  -0.966  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.387   0.788  -1.582  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.665   1.156   0.138  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.132  -0.253  -0.959  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.507   0.146   0.737  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.384   2.107  -1.632  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.672   2.621   0.055  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.233   1.249  -1.083  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.357   3.030  -0.595  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.899   2.295   1.761  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.573   0.582   1.195  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.077   1.616   2.636  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.358   2.930   1.511  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.167   1.331   1.534  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.177  -0.061   1.134  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.956   2.312  -0.651  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.906   1.023  -1.258  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.875  -1.199  -0.992  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.721   0.238   0.991  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.451  -1.456   0.877  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.146  -1.064   2.065  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.963  -3.271   0.702  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.499  -3.119  -0.407  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.370  -2.579   1.292  0.00  0.00           H+0
CONECT    1    2   18   19   20                                             
CONECT    2    1    3   21   22                                             
CONECT    3    2    4   23   24                                             
CONECT    4    3    5   25   26                                             
CONECT    5    4    6   27   28                                             
CONECT    6    5    7   29   30                                             
CONECT    7    6    8   31   32                                             
CONECT    8    7    9   33   34                                             
CONECT    9    8   10   35   36                                             
CONECT   10    9   11   37   38                                             
CONECT   11   10   12   39   40                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17   41                                             
CONECT   16   15   42   43   44                                             
CONECT   17   15   45   46   47                                             
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    2                                                            
CONECT   22    2                                                            
CONECT   23    3                                                            
CONECT   24    3                                                            
CONECT   25    4                                                            
CONECT   26    4                                                            
CONECT   27    5                                                            
CONECT   28    5                                                            
CONECT   29    6                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   17                                                            
CONECT   47   17                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

RDKit          3D

47 46  0  0  0  0  0  0  0  0999 V2000
   -6.5525   -2.4238   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1237   -1.0152   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6264   -0.9184   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    0.4951   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351    0.4783   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498    1.8719   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305    2.0014   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666    1.6736    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    1.7969    1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    1.0474    0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302    1.2455   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449    0.3583   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657    0.3544   -1.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3770   -0.4338    0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005   -1.2746    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -0.8403    1.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723   -2.6778    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1085   -3.0644   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0851   -2.7891    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6625   -2.5269   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5899   -0.2745    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4141   -0.7455   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4160   -1.1479    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1362   -1.6123   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3866    0.7881   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6655    1.1556    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -0.2531   -0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071    0.1462    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    2.1065   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721    2.6207    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333    1.2486   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    3.0305   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    2.2952    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726    0.5819    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771    1.6162    2.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580    2.9298    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674    1.3306    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771   -0.0612    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    2.3120   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064    1.0234   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751   -1.1989   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7213    0.2378    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511   -1.4558    0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1457   -1.0639    2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9635   -3.2709    0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991   -3.1188   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702   -2.5786    1.2918 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1-Methylethyl dodecanoate	ChEBI
Dodecanoic acid methyl ethyl ester	ChEBI
Isopropyl laurate	ChEBI
1-Methylethyl dodecanoic acid	Generator
Dodecanoate methyl ethyl ester	Generator
Isopropyl lauric acid	Generator
Isopropyl_lauric acid	Generator
Isopropyl dodecanoic acid	HMDB

Chemical Formula

C₁₅H₃₀O₂

Average Mass

242.3975 Da

Monoisotopic Mass

242.22458 Da

IUPAC Name

propan-2-yl dodecanoate

Traditional Name

isopropyl laurate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)OC(C)C

InChI Identifier

InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-13-15(16)17-14(2)3/h14H,4-13H2,1-3H3

InChI Key

UJPPXNXOEVDSRW-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Flavobacterium	NPAtlas	20635536
Lonicera japonica	LOTUS Database	35616633
Prunus avium	KNApSAcK Database	22123792

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

Not Available

Substituents

Not Available

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	280.00 to 281.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.13 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.234 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	6.17	ALOGPS
logP	5.4	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	72.62 m³·mol⁻¹	ChemAxon
Polarizability	31.93 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon