NP-MRD: Showing NP-Card for n-(1,3-dihydroxy-9-methylicosa-4,8-dien-2-yl)-2-hydroxyhexadec-3-enimidic acid (NP0235762)

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Record Information

Version

2.0

Created at

2022-09-06 18:29:22 UTC

Updated at

2022-09-06 18:29:22 UTC

NP-MRD ID

NP0235762

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(1,3-dihydroxy-9-methylicosa-4,8-dien-2-yl)-2-hydroxyhexadec-3-enimidic acid

Description

N-(1,3-dihydroxy-9-methylicosa-4,8-dien-2-yl)-2-hydroxyhexadec-3-enimidic acid belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid. Based on a literature review very few articles have been published on N-(1,3-dihydroxy-9-methylicosa-4,8-dien-2-yl)-2-hydroxyhexadec-3-enimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062220292D          

 42 41  0  0  0  0            999 V2000
    5.4730    3.9849    0.0000 C   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
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1901    5.2224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9046    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6190    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7624   11.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624   12.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769   12.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769   13.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1914   13.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1914   14.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9059   15.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9059   15.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6203   16.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6203   17.1849    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  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
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 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
M  END

     RDKit          3D

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 23 77  1  1
 24 78  1  0
 25 79  1  0
 26 80  1  0
 27 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 29 85  1  0
 31 86  1  0
 31 87  1  0
 31 88  1  0
 32 89  1  0
 32 90  1  0
 33 91  1  0
 33 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 41107  1  0
 41108  1  0
 42109  1  0
 42110  1  0
 42111  1  0
M  END


  Mrv1652309062220292D          

 42 41  0  0  0  0            999 V2000
    5.4730    3.9849    0.0000 C   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
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    5.2224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    7.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    9.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480   10.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    9.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480   10.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624   11.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624   12.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769   12.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769   13.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1914   13.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1914   14.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9059   15.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9059   15.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6203   16.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6203   17.1849    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  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  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
 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
M  END
> <DATABASE_ID>
NP0235762

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC=CC(O)C(O)=NC(CO)C(O)C=CCCC=C(C)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H69NO4/c1-4-6-8-10-12-14-15-16-18-20-22-26-31-36(41)37(42)38-34(32-39)35(40)30-27-23-25-29-33(3)28-24-21-19-17-13-11-9-7-5-2/h26-27,29-31,34-36,39-41H,4-25,28,32H2,1-3H3,(H,38,42)

> <INCHI_KEY>
VRIIXNNVXVVXAW-UHFFFAOYSA-N

> <FORMULA>
C37H69NO4

> <MOLECULAR_WEIGHT>
591.962

> <EXACT_MASS>
591.522659706

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
78.1299089813231

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1,3-dihydroxy-9-methylicosa-4,8-dien-2-yl)-2-hydroxyhexadec-3-enimidic acid

> <JCHEM_LOGP>
11.378456098333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.773370245369577

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9940175555752324

> <JCHEM_PKA_STRONGEST_BASIC>
1.8629536412992547

> <JCHEM_POLAR_SURFACE_AREA>
93.28

> <JCHEM_REFRACTIVITY>
183.3528

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,3-dihydroxy-9-methylicosa-4,8-dien-2-yl)-2-hydroxyhexadec-3-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.554   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.888   7.438   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      30.222   6.668   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      28.888   8.978   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      27.554   9.748   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      30.222   9.748   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      30.222  11.288   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.888  12.058   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      28.888  13.598   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      31.555  12.058   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      32.889  11.288   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      31.555  13.598   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.889  14.368   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.889  15.908   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.223  16.678   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.223  18.218   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      35.556  18.988   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.890  18.218   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      35.556  20.528   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.890  21.298   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      36.890  22.838   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      38.224  23.608   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      38.224  25.148   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      39.557  25.918   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      39.557  27.458   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      40.891  28.228   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      40.891  29.768   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      42.225  30.538   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      42.225  32.078   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   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   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                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

View in JSmol

Synonyms

Value	Source
N-(1,3-Dihydroxy-9-methylicosa-4,8-dien-2-yl)-2-hydroxyhexadec-3-enimidate	Generator

Chemical Formula

C₃₇H₆₉NO₄

Average Mass

591.9620 Da

Monoisotopic Mass

591.52266 Da

IUPAC Name

N-(1,3-dihydroxy-9-methylicosa-4,8-dien-2-yl)-2-hydroxyhexadec-3-enimidic acid

Traditional Name

N-(1,3-dihydroxy-9-methylicosa-4,8-dien-2-yl)-2-hydroxyhexadec-3-enimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC=CC(O)C(O)=NC(CO)C(O)C=CCCC=C(C)CCCCCCCCCCC

InChI Identifier

InChI=1S/C37H69NO4/c1-4-6-8-10-12-14-15-16-18-20-22-26-31-36(41)37(42)38-34(32-39)35(40)30-27-23-25-29-33(3)28-24-21-19-17-13-11-9-7-5-2/h26-27,29-31,34-36,39-41H,4-25,28,32H2,1-3H3,(H,38,42)

InChI Key

VRIIXNNVXVVXAW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Ceramides

Alternative Parents

Substituents

Ceramide
N-acyl-amine
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
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	11.38	ChemAxon
pKa (Strongest Acidic)	3.99	ChemAxon
pKa (Strongest Basic)	1.86	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	93.28 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	183.35 m³·mol⁻¹	ChemAxon
Polarizability	78.13 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

163064008

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(1,3-dihydroxy-9-methylicosa-4,8-dien-2-yl)-2-hydroxyhexadec-3-enimidic acid (NP0235762)

MOL for NP0235762 (n-(1,3-dihydroxy-9-methylicosa-4,8-dien-2-yl)-2-hydroxyhexadec-3-enimidic acid)

3D MOL for NP0235762 (n-(1,3-dihydroxy-9-methylicosa-4,8-dien-2-yl)-2-hydroxyhexadec-3-enimidic acid)

3D SDF for NP0235762 (n-(1,3-dihydroxy-9-methylicosa-4,8-dien-2-yl)-2-hydroxyhexadec-3-enimidic acid)

3D-SDF for NP0235762 (n-(1,3-dihydroxy-9-methylicosa-4,8-dien-2-yl)-2-hydroxyhexadec-3-enimidic acid)

PDB for NP0235762 (n-(1,3-dihydroxy-9-methylicosa-4,8-dien-2-yl)-2-hydroxyhexadec-3-enimidic acid)

3D PDB for NP0235762 (n-(1,3-dihydroxy-9-methylicosa-4,8-dien-2-yl)-2-hydroxyhexadec-3-enimidic acid)

SMILES for NP0235762 (n-(1,3-dihydroxy-9-methylicosa-4,8-dien-2-yl)-2-hydroxyhexadec-3-enimidic acid)

INCHI for NP0235762 (n-(1,3-dihydroxy-9-methylicosa-4,8-dien-2-yl)-2-hydroxyhexadec-3-enimidic acid)

Structure for NP0235762 (n-(1,3-dihydroxy-9-methylicosa-4,8-dien-2-yl)-2-hydroxyhexadec-3-enimidic acid)

3D Structure for NP0235762 (n-(1,3-dihydroxy-9-methylicosa-4,8-dien-2-yl)-2-hydroxyhexadec-3-enimidic acid)