NP-MRD: Showing NP-Card for (2r)-2-hydroxy-n-[(2s,3r,4e)-3-hydroxy-17-methyl-1-(sulfooxy)octadec-4-en-2-yl]-13-methyltetradecanimidic acid (NP0239911)

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Record Information

Version

2.0

Created at

2022-09-06 23:35:49 UTC

Updated at

2022-09-06 23:35:49 UTC

NP-MRD ID

NP0239911

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-hydroxy-n-[(2s,3r,4e)-3-hydroxy-17-methyl-1-(sulfooxy)octadec-4-en-2-yl]-13-methyltetradecanimidic acid

Description

(2R)-2-hydroxy-N-[(2S,3R,4E)-3-hydroxy-17-methyl-1-(sulfooxy)octadec-4-en-2-yl]-13-methyltetradecanimidic acid belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Based on a literature review very few articles have been published on (2R)-2-hydroxy-N-[(2S,3R,4E)-3-hydroxy-17-methyl-1-(sulfooxy)octadec-4-en-2-yl]-13-methyltetradecanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072201352D          

 43 42  0  0  1  0            999 V2000
   -8.1019    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3874    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3874    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6730    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2440    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3296    3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    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
  2  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
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 19 26  1  1  0  0  0
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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END

     RDKit          3D

110109  0  0  0  0  0  0  0  0999 V2000
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 10 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 12 68  1  0
 13 69  1  0
 13 70  1  0
 14 71  1  0
 14 72  1  0
 15 73  1  0
 16 74  1  0
 17 75  1  1
 18 76  1  0
 19 77  1  1
 20 78  1  0
 20 79  1  0
 25 80  1  0
 28 81  1  0
 29 82  1  1
 30 83  1  0
 31 84  1  0
 31 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 34 90  1  0
 34 91  1  0
 35 92  1  0
 35 93  1  0
 36 94  1  0
 36 95  1  0
 37 96  1  0
 37 97  1  0
 38 98  1  0
 38 99  1  0
 39100  1  0
 39101  1  0
 40102  1  0
 40103  1  0
 41104  1  0
 42105  1  0
 42106  1  0
 42107  1  0
 43108  1  0
 43109  1  0
 43110  1  0
M  END


  Mrv1652309072201352D          

 43 42  0  0  1  0            999 V2000
   -8.1019    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3874    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3874    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6730    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2440    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6151    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3296    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    1.5099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    1.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    1.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    0.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4730    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    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
  2  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  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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 19 26  1  1  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 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
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0239911

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCCCCC\C=C\[C@@H](O)[C@H](COS(O)(=O)=O)N=C(O)[C@H](O)CCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C34H67NO7S/c1-29(2)24-20-16-12-8-6-5-7-9-14-18-22-26-32(36)31(28-42-43(39,40)41)35-34(38)33(37)27-23-19-15-11-10-13-17-21-25-30(3)4/h22,26,29-33,36-37H,5-21,23-25,27-28H2,1-4H3,(H,35,38)(H,39,40,41)/b26-22+/t31-,32+,33+/m0/s1

> <INCHI_KEY>
RNZAVYLVSMBVIV-MUPZXDJASA-N

> <FORMULA>
C34H67NO7S

> <MOLECULAR_WEIGHT>
633.97

> <EXACT_MASS>
633.463824675

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
79.09024919744743

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-N-[(2S,3R,4E)-3-hydroxy-17-methyl-1-(sulfooxy)octadec-4-en-2-yl]-13-methyltetradecanimidic acid

> <JCHEM_LOGP>
9.148658132545298

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.873958650205285

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6873249681018976

> <JCHEM_PKA_STRONGEST_BASIC>
1.5889534735902238

> <JCHEM_POLAR_SURFACE_AREA>
136.65

> <JCHEM_REFRACTIVITY>
177.6766

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-N-[(2S,3R,4E)-3-hydroxy-17-methyl-1-(sulfooxy)octadec-4-en-2-yl]-13-methyltetradecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0     -15.124   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.790   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.790   8.978   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.456   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.123   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.789   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.455   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.122   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.788   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.454   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.120   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.787   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.453   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.881   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.214   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.548   6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.882   7.438   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.882   8.978   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.215   6.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.215   5.128   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.549   4.358   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0       7.549   2.818   0.000  0.00  0.00           S+0
HETATM   23  O   UNK     0       6.009   2.818   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.089   2.818   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.549   1.278   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       7.549   7.438   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.883   5.128   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.216   8.978   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.887   5.128   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   19   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   84    0
END

View in JSmol

Synonyms

Value	Source
(2R)-2-Hydroxy-N-[(2S,3R,4E)-3-hydroxy-17-methyl-1-(sulfooxy)octadec-4-en-2-yl]-13-methyltetradecanimidate	Generator
(2R)-2-Hydroxy-N-[(2S,3R,4E)-3-hydroxy-17-methyl-1-(sulphooxy)octadec-4-en-2-yl]-13-methyltetradecanimidate	Generator
(2R)-2-Hydroxy-N-[(2S,3R,4E)-3-hydroxy-17-methyl-1-(sulphooxy)octadec-4-en-2-yl]-13-methyltetradecanimidic acid	Generator

Chemical Formula

C₃₄H₆₇NO₇S

Average Mass

633.9700 Da

Monoisotopic Mass

633.46382 Da

IUPAC Name

(2R)-2-hydroxy-N-[(2S,3R,4E)-3-hydroxy-17-methyl-1-(sulfooxy)octadec-4-en-2-yl]-13-methyltetradecanimidic acid

Traditional Name

(2R)-2-hydroxy-N-[(2S,3R,4E)-3-hydroxy-17-methyl-1-(sulfooxy)octadec-4-en-2-yl]-13-methyltetradecanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCC\C=C\[C@@H](O)[C@H](COS(O)(=O)=O)N=C(O)[C@H](O)CCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C34H67NO7S/c1-29(2)24-20-16-12-8-6-5-7-9-14-18-22-26-32(36)31(28-42-43(39,40)41)35-34(38)33(37)27-23-19-15-11-10-13-17-21-25-30(3)4/h22,26,29-33,36-37H,5-21,23-25,27-28H2,1-4H3,(H,35,38)(H,39,40,41)/b26-22+/t31-,32+,33+/m0/s1

InChI Key

RNZAVYLVSMBVIV-MUPZXDJASA-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 n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

Monosaccharide
N-acyl-amine
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Carbonyl group
Organooxygen compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen 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	9.15	ChemAxon
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	1.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	136.65 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	177.68 m³·mol⁻¹	ChemAxon
Polarizability	79.09 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

8898309

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10722974

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-2-hydroxy-n-[(2s,3r,4e)-3-hydroxy-17-methyl-1-(sulfooxy)octadec-4-en-2-yl]-13-methyltetradecanimidic acid (NP0239911)

MOL for NP0239911 ((2r)-2-hydroxy-n-[(2s,3r,4e)-3-hydroxy-17-methyl-1-(sulfooxy)octadec-4-en-2-yl]-13-methyltetradecanimidic acid)

3D MOL for NP0239911 ((2r)-2-hydroxy-n-[(2s,3r,4e)-3-hydroxy-17-methyl-1-(sulfooxy)octadec-4-en-2-yl]-13-methyltetradecanimidic acid)

3D SDF for NP0239911 ((2r)-2-hydroxy-n-[(2s,3r,4e)-3-hydroxy-17-methyl-1-(sulfooxy)octadec-4-en-2-yl]-13-methyltetradecanimidic acid)

3D-SDF for NP0239911 ((2r)-2-hydroxy-n-[(2s,3r,4e)-3-hydroxy-17-methyl-1-(sulfooxy)octadec-4-en-2-yl]-13-methyltetradecanimidic acid)

PDB for NP0239911 ((2r)-2-hydroxy-n-[(2s,3r,4e)-3-hydroxy-17-methyl-1-(sulfooxy)octadec-4-en-2-yl]-13-methyltetradecanimidic acid)

3D PDB for NP0239911 ((2r)-2-hydroxy-n-[(2s,3r,4e)-3-hydroxy-17-methyl-1-(sulfooxy)octadec-4-en-2-yl]-13-methyltetradecanimidic acid)

SMILES for NP0239911 ((2r)-2-hydroxy-n-[(2s,3r,4e)-3-hydroxy-17-methyl-1-(sulfooxy)octadec-4-en-2-yl]-13-methyltetradecanimidic acid)

INCHI for NP0239911 ((2r)-2-hydroxy-n-[(2s,3r,4e)-3-hydroxy-17-methyl-1-(sulfooxy)octadec-4-en-2-yl]-13-methyltetradecanimidic acid)

Structure for NP0239911 ((2r)-2-hydroxy-n-[(2s,3r,4e)-3-hydroxy-17-methyl-1-(sulfooxy)octadec-4-en-2-yl]-13-methyltetradecanimidic acid)

3D Structure for NP0239911 ((2r)-2-hydroxy-n-[(2s,3r,4e)-3-hydroxy-17-methyl-1-(sulfooxy)octadec-4-en-2-yl]-13-methyltetradecanimidic acid)