NP-MRD: Showing NP-Card for (14r)-n-[(2s,3r,4e,8e)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-14-methylheptadecanimidic acid (NP0265449)

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Record Information

Version

2.0

Created at

2022-09-08 09:25:49 UTC

Updated at

2022-09-08 09:25:49 UTC

NP-MRD ID

NP0265449

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(14r)-n-[(2s,3r,4e,8e)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-14-methylheptadecanimidic acid

Description

(14R)-N-[(2S,3R,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-14-methylheptadecanimidic acid belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). (14r)-n-[(2s,3r,4e,8e)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-14-methylheptadecanimidic acid is found in Anneissia japonica. Based on a literature review very few articles have been published on (14R)-N-[(2S,3R,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-14-methylheptadecanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082211252D          

 40 39  0  0  1  0            999 V2000
    1.5178   16.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   16.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   15.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467   14.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467   14.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612   13.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612   12.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   12.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   11.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901   11.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901   10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    7.4763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9480    7.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    6.6513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5191    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    6.2388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2362    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  1  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  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  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  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

     RDKit          3D

109108  0  0  0  0  0  0  0  0999 V2000
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    6.9254   -0.2645   -1.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359    0.1556   -1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5454   -0.5429   -2.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999   -0.2439   -2.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 90  1  0
 32 91  1  0
 32 92  1  0
 33 93  1  0
 33 94  1  0
 34 95  1  0
 34 96  1  0
 35 97  1  0
 35 98  1  0
 36 99  1  6
 37100  1  0
 37101  1  0
 37102  1  0
 38103  1  0
 38104  1  0
 39105  1  0
 39106  1  0
 40107  1  0
 40108  1  0
 40109  1  0
M  END


  Mrv1652309082211252D          

 40 39  0  0  1  0            999 V2000
    1.5178   16.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   16.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   15.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467   14.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467   14.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612   13.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612   12.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   12.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   11.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901   11.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901   10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    7.4763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9480    7.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    6.6513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5191    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    6.2388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2362    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  1  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  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  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  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0265449

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC\C=C\CC\C=C\[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCC[C@H](C)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H69NO3/c1-4-6-7-8-9-10-11-12-13-17-20-23-26-30-35(39)34(32-38)37-36(40)31-27-24-21-18-15-14-16-19-22-25-29-33(3)28-5-2/h13,17,26,30,33-35,38-39H,4-12,14-16,18-25,27-29,31-32H2,1-3H3,(H,37,40)/b17-13+,30-26+/t33-,34+,35-/m1/s1

> <INCHI_KEY>
OTUFJUQBJVHTHX-PKQJOOLWSA-N

> <FORMULA>
C36H69NO3

> <MOLECULAR_WEIGHT>
563.952

> <EXACT_MASS>
563.527745086

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
76.47087339006664

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(14R)-N-[(2S,3R,4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-14-methylheptadecanimidic acid

> <JCHEM_LOGP>
12.054625375333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.105336448543028

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.17608151111364

> <JCHEM_PKA_STRONGEST_BASIC>
3.048240349420818

> <JCHEM_POLAR_SURFACE_AREA>
73.05

> <JCHEM_REFRACTIVITY>
176.56360000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(14R)-N-[(2S,3R,4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-14-methylheptadecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       2.833  30.896   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.167  30.126   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.167  28.586   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.501  27.816   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.501  26.276   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.834  25.506   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.834  23.966   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.168  23.196   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.168  21.656   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.502  20.886   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.502  19.346   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.835  18.576   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.835  17.036   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.169  16.266   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.169  14.726   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.503  13.956   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.836  14.726   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.503  12.416   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.169  11.646   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.169  10.106   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      14.836  11.646   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.503   9.336   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.174   7.796   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      36.175  10.106   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   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   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   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

View in JSmol

Synonyms

Value	Source
(14R)-N-[(2S,3R,8E)-1,3-Dihydroxyoctadeca-4,8-dien-2-yl]-14-methylheptadecanimidate	Generator

Chemical Formula

C₃₆H₆₉NO₃

Average Mass

563.9520 Da

Monoisotopic Mass

563.52775 Da

IUPAC Name

(14R)-N-[(2S,3R,4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-14-methylheptadecanimidic acid

Traditional Name

(14R)-N-[(2S,3R,4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-14-methylheptadecanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCC\C=C\CC\C=C\[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCC[C@H](C)CCC

InChI Identifier

InChI=1S/C36H69NO3/c1-4-6-7-8-9-10-11-12-13-17-20-23-26-30-35(39)34(32-38)37-36(40)31-27-24-21-18-15-14-16-19-22-25-29-33(3)28-5-2/h13,17,26,30,33-35,38-39H,4-12,14-16,18-25,27-29,31-32H2,1-3H3,(H,37,40)/b17-13+,30-26+/t33-,34+,35-/m1/s1

InChI Key

OTUFJUQBJVHTHX-PKQJOOLWSA-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
Anneissia japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
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	12.05	ChemAxon
pKa (Strongest Acidic)	6.18	ChemAxon
pKa (Strongest Basic)	3.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.05 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	176.56 m³·mol⁻¹	ChemAxon
Polarizability	76.47 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

162915794

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (14r)-n-[(2s,3r,4e,8e)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-14-methylheptadecanimidic acid (NP0265449)

MOL for NP0265449 ((14r)-n-[(2s,3r,4e,8e)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-14-methylheptadecanimidic acid)

3D MOL for NP0265449 ((14r)-n-[(2s,3r,4e,8e)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-14-methylheptadecanimidic acid)

3D SDF for NP0265449 ((14r)-n-[(2s,3r,4e,8e)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-14-methylheptadecanimidic acid)

3D-SDF for NP0265449 ((14r)-n-[(2s,3r,4e,8e)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-14-methylheptadecanimidic acid)

PDB for NP0265449 ((14r)-n-[(2s,3r,4e,8e)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-14-methylheptadecanimidic acid)

3D PDB for NP0265449 ((14r)-n-[(2s,3r,4e,8e)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-14-methylheptadecanimidic acid)

SMILES for NP0265449 ((14r)-n-[(2s,3r,4e,8e)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-14-methylheptadecanimidic acid)

INCHI for NP0265449 ((14r)-n-[(2s,3r,4e,8e)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-14-methylheptadecanimidic acid)

Structure for NP0265449 ((14r)-n-[(2s,3r,4e,8e)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-14-methylheptadecanimidic acid)

3D Structure for NP0265449 ((14r)-n-[(2s,3r,4e,8e)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-14-methylheptadecanimidic acid)