NP-MRD: Showing NP-Card for n-[(2s,3r,4e)-1,3-dihydroxy-23-methyltetracos-4-en-2-yl]docosanimidic acid (NP0272361)

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Record Information

Version

2.0

Created at

2022-09-08 18:57:13 UTC

Updated at

2022-09-08 18:57:13 UTC

NP-MRD ID

NP0272361

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2s,3r,4e)-1,3-dihydroxy-23-methyltetracos-4-en-2-yl]docosanimidic acid

Description

N-[(2S,3R)-1,3-dihydroxy-23-methyltetracos-4-en-2-yl]docosanimidic 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-[(2S,3R)-1,3-dihydroxy-23-methyltetracos-4-en-2-yl]docosanimidic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309082220572D          

 51 50  0  0  1  0            999 V2000
    9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    6.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    6.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.1414    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.8559    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5703    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9993    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7137    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4282    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1427    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8572    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5716    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2861    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0006    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7150    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4295    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1440    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8585    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5729    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2874    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0019    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7163    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4308    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1453    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8598    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1453    5.6052    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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  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  1  4  0  0  0
 22 24  2  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  2  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
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END


  Mrv1652309082220572D          

 51 50  0  0  1  0            999 V2000
    9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    6.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    6.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.1414    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.8559    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5703    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9993    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7137    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4282    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1427    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8572    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5716    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2861    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0006    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7150    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4295    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1440    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8585    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5729    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2874    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0019    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7163    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4308    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1453    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8598    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1453    5.6052    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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  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  1  4  0  0  0
 22 24  2  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  2  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
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0272361

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C47H93NO3/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-33-36-39-42-47(51)48-45(43-49)46(50)41-38-35-32-29-26-23-20-17-15-16-19-22-25-28-31-34-37-40-44(2)3/h38,41,44-46,49-50H,4-37,39-40,42-43H2,1-3H3,(H,48,51)/b41-38+/t45-,46+/m0/s1

> <INCHI_KEY>
NMDUGVGHWBFNBC-JGJGLNIGSA-N

> <FORMULA>
C47H93NO3

> <MOLECULAR_WEIGHT>
720.265

> <EXACT_MASS>
719.715545859

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
99.8350306512515

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4E)-1,3-dihydroxy-23-methyltetracos-4-en-2-yl]docosanimidic acid

> <JCHEM_LOGP>
17.306802347

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.105440797003997

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.162542351245055

> <JCHEM_PKA_STRONGEST_BASIC>
3.0771131936610283

> <JCHEM_POLAR_SURFACE_AREA>
73.05000000000001

> <JCHEM_REFRACTIVITY>
226.058

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4E)-1,3-dihydroxy-23-methyltetracos-4-en-2-yl]docosanimidic 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      18.123  12.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      46.130  12.773   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      46.130  14.313   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      47.464  12.003   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      48.797  12.773   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      48.797  14.313   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      50.131  15.083   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      50.131  12.003   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      50.131  10.463   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      51.465  12.773   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      52.798  12.003   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      54.132  12.773   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      55.466  12.003   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      56.799  12.773   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      58.133  12.003   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      59.467  12.773   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      60.800  12.003   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      62.134  12.773   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      63.468  12.003   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      64.801  12.773   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      66.135  12.003   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      67.469  12.773   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      68.802  12.003   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      70.136  12.773   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      71.470  12.003   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      72.803  12.773   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      74.137  12.003   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      75.471  12.773   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      76.805  12.003   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      78.138  12.773   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      76.805  10.463   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   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                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END

View in JSmol

Synonyms

Value	Source
N-[(2S,3R)-1,3-Dihydroxy-23-methyltetracos-4-en-2-yl]docosanimidate	Generator

Chemical Formula

C₄₇H₉₃NO₃

Average Mass

720.2650 Da

Monoisotopic Mass

719.71555 Da

IUPAC Name

N-[(2S,3R,4E)-1,3-dihydroxy-23-methyltetracos-4-en-2-yl]docosanimidic acid

Traditional Name

N-[(2S,3R,4E)-1,3-dihydroxy-23-methyltetracos-4-en-2-yl]docosanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C47H93NO3/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-33-36-39-42-47(51)48-45(43-49)46(50)41-38-35-32-29-26-23-20-17-15-16-19-22-25-28-31-34-37-40-44(2)3/h38,41,44-46,49-50H,4-37,39-40,42-43H2,1-3H3,(H,48,51)/b41-38+/t45-,46+/m0/s1

InChI Key

NMDUGVGHWBFNBC-JGJGLNIGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

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
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
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	17.31	ChemAxon
pKa (Strongest Acidic)	6.16	ChemAxon
pKa (Strongest Basic)	3.08	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	42	ChemAxon
Refractivity	226.06 m³·mol⁻¹	ChemAxon
Polarizability	99.84 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

27024505

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162936995

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(2s,3r,4e)-1,3-dihydroxy-23-methyltetracos-4-en-2-yl]docosanimidic acid (NP0272361)

MOL for NP0272361 (n-[(2s,3r,4e)-1,3-dihydroxy-23-methyltetracos-4-en-2-yl]docosanimidic acid)

3D MOL for NP0272361 (n-[(2s,3r,4e)-1,3-dihydroxy-23-methyltetracos-4-en-2-yl]docosanimidic acid)

3D SDF for NP0272361 (n-[(2s,3r,4e)-1,3-dihydroxy-23-methyltetracos-4-en-2-yl]docosanimidic acid)

3D-SDF for NP0272361 (n-[(2s,3r,4e)-1,3-dihydroxy-23-methyltetracos-4-en-2-yl]docosanimidic acid)

PDB for NP0272361 (n-[(2s,3r,4e)-1,3-dihydroxy-23-methyltetracos-4-en-2-yl]docosanimidic acid)

3D PDB for NP0272361 (n-[(2s,3r,4e)-1,3-dihydroxy-23-methyltetracos-4-en-2-yl]docosanimidic acid)

SMILES for NP0272361 (n-[(2s,3r,4e)-1,3-dihydroxy-23-methyltetracos-4-en-2-yl]docosanimidic acid)

INCHI for NP0272361 (n-[(2s,3r,4e)-1,3-dihydroxy-23-methyltetracos-4-en-2-yl]docosanimidic acid)

Structure for NP0272361 (n-[(2s,3r,4e)-1,3-dihydroxy-23-methyltetracos-4-en-2-yl]docosanimidic acid)

3D Structure for NP0272361 (n-[(2s,3r,4e)-1,3-dihydroxy-23-methyltetracos-4-en-2-yl]docosanimidic acid)