Np mrd loader

Showing NP-Card for n-(1,3-dihydroxy-23-methyltetracos-4-en-2-yl)docosanimidic acid (NP0243590)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2022-09-07 04:10:09 UTC
Updated at2022-09-07 04:10:10 UTC
NP-MRD IDNP0243590
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-(1,3-dihydroxy-23-methyltetracos-4-en-2-yl)docosanimidic acid
DescriptionN-(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. N-(1,3-dihydroxy-23-methyltetracos-4-en-2-yl)docosanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0243590 (n-(1,3-dihydroxy-23-methyltetracos-4-en-2-yl)docosanimidic acid)


  Mrv1533004161507152D          

 51 50  0  0  0  0            999 V2000
   12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    9.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7598    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4743    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9032    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6177    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3322    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0466    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7611    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4756    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1900    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9045    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6190    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3335    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0479    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7624    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4769    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1913    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9058    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6203    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3348    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6203    7.0342    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  2  0  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
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 28  1  4  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
Download

3D MOL for NP0243590 (n-(1,3-dihydroxy-23-methyltetracos-4-en-2-yl)docosanimidic acid)

Download
3D SDF for NP0243590 (n-(1,3-dihydroxy-23-methyltetracos-4-en-2-yl)docosanimidic acid)

  Mrv1533004161507152D          

 51 50  0  0  0  0            999 V2000
   12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    9.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7598    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4743    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9032    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6177    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3322    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0466    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7611    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4756    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1900    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9045    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6190    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3335    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0479    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7624    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4769    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1913    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9058    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6203    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3348    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6203    7.0342    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  2  0  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
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 28  1  4  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>
NP0243590

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCCCCCCC(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)

> <INCHI_KEY>
NMDUGVGHWBFNBC-UHFFFAOYSA-N

> <FORMULA>
C47H93NO3

> <MOLECULAR_WEIGHT>
720.265

> <EXACT_MASS>
719.715545859

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
100.49766748791151

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1,3-dihydroxy-23-methyltetracos-4-en-2-yl)docosanamide

> <ALOGPS_LOGP>
10.61

> <JCHEM_LOGP>
16.487198220000003

> <ALOGPS_LOGS>
-7.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.235174526465968

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.61974905944669

> <JCHEM_PKA_STRONGEST_BASIC>
-1.048934790806955

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
225.53629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,3-dihydroxy-23-methyltetracos-4-en-2-yl)docosanamide

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0243590 (n-(1,3-dihydroxy-23-methyltetracos-4-en-2-yl)docosanimidic acid)
Download
PDB for NP0243590 (n-(1,3-dihydroxy-23-methyltetracos-4-en-2-yl)docosanimidic acid)
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      22.743  14.670   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.076  15.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.744  15.440   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.077  14.670   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.411  15.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.745  14.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.078  15.440   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.412  14.670   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.746  15.440   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.079  14.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      37.413  15.440   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.747  14.670   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      40.080  15.440   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.414  14.670   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      42.748  15.440   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      44.082  14.670   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      45.415  15.440   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      46.749  14.670   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      48.083  15.440   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      49.416  14.670   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      50.750  15.440   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      50.750  16.980   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      52.084  14.670   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      53.417  15.440   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      53.417  16.980   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      54.751  17.750   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      54.751  14.670   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      54.751  13.130   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      56.085  15.440   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      57.418  14.670   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      58.752  15.440   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      60.086  14.670   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      61.419  15.440   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      62.753  14.670   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      64.087  15.440   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      65.420  14.670   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      66.754  15.440   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      68.088  14.670   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      69.421  15.440   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      70.755  14.670   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      72.089  15.440   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      73.422  14.670   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      74.756  15.440   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      76.090  14.670   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      77.423  15.440   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      78.757  14.670   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      80.091  15.440   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      81.425  14.670   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      82.758  15.440   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      81.425  13.130   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

Download
3D PDB for NP0243590 (n-(1,3-dihydroxy-23-methyltetracos-4-en-2-yl)docosanimidic acid)
Download
SMILES for NP0243590 (n-(1,3-dihydroxy-23-methyltetracos-4-en-2-yl)docosanimidic acid)
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCCCCCCC(C)C
Download
INCHI for NP0243590 (n-(1,3-dihydroxy-23-methyltetracos-4-en-2-yl)docosanimidic acid)
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)
Download
View in JSmol
Synonyms
ValueSource
N-(1,3-Dihydroxy-23-methyltetracos-4-en-2-yl)docosanimidateGenerator
Chemical FormulaC47H93NO3
Average Mass720.2650 Da
Monoisotopic Mass719.71555 Da
IUPAC NameN-(1,3-dihydroxy-23-methyltetracos-4-en-2-yl)docosanamide
Traditional NameN-(1,3-dihydroxy-23-methyltetracos-4-en-2-yl)docosanamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCCCCCCC(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)
InChI KeyNMDUGVGHWBFNBC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot 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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSphingolipids  
Sub ClassCeramides  
Direct ParentCeramides  
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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.61ALOGPS
logP16.49ChemAxon
logS-7.6ALOGPS
pKa (Strongest Acidic)13.62ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.56 ŲChemAxon
Rotatable Bond Count42ChemAxon
Refractivity225.54 m³·mol⁻¹ChemAxon
Polarizability100.5 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]