Showing metabocard for N-Nonadecanoyl-4R-hydroxysphinganine (MMDBc0060463)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2023-02-14 17:08:18 UTC
Update Date2023-02-14 17:08:18 UTC
Metabolite IDMMDBc0060463
Metabolite Identification
Common NameN-Nonadecanoyl-4R-hydroxysphinganine
DescriptionN-(1,3,4-trihydroxyoctadecan-2-yl)nonadecanimidic acid belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine. N-(1,3,4-trihydroxyoctadecan-2-yl)nonadecanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb6d1d1500>


  Mrv1533004151517202D          

 42 41  0  0  0  0            999 V2000
   20.3230   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7520   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4664   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1809   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8954   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6099   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3243   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0388   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7533   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4677   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1822   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8967   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6112   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3256   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0401   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7546   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4690   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1835   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1835   13.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8980   12.1460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6124   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6124   13.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3269   13.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3269   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3269   11.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.0414   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0414   13.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.7559   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4703   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1848   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8993   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6137   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3282   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0427   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7572   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4716   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1861   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9006   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6150   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3295   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0440   12.5585    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  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  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
Download

3D MOL for #<Metabolite:0x00007fdb6d1d1500>

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3D SDF for #<Metabolite:0x00007fdb6d1d1500>

  Mrv1533004151517202D          

 42 41  0  0  0  0            999 V2000
   20.3230   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7520   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4664   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1809   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8954   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6099   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3243   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0388   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7533   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4677   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1822   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8967   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6112   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3256   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0401   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7546   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4690   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1835   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1835   13.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8980   12.1460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6124   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6124   13.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3269   13.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3269   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3269   11.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.0414   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0414   13.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.7559   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4703   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1848   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8993   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6137   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3282   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0427   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7572   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4716   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1861   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9006   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6150   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3295   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0440   12.5585    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  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  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>
MMDBc0060463

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H75NO4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-36(41)38-34(33-39)37(42)35(40)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h34-35,37,39-40,42H,3-33H2,1-2H3,(H,38,41)

> <INCHI_KEY>
YNKILPVOSKSJGB-UHFFFAOYSA-N

> <FORMULA>
C37H75NO4

> <MOLECULAR_WEIGHT>
598.01

> <EXACT_MASS>
597.569609899

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
80.58953050177188

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1,3,4-trihydroxyoctadecan-2-yl)nonadecanamide

> <ALOGPS_LOGP>
9.28

> <JCHEM_LOGP>
11.330171728333333

> <ALOGPS_LOGS>
-6.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.441356048878095

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.262014760738769

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0449960787786363

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
179.9776

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.57e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,3,4-trihydroxyoctadecan-2-yl)nonadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb6d1d1500>
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PDB for #<Metabolite:0x00007fdb6d1d1500>
HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      37.936  23.443   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      39.270  22.673   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      40.604  23.443   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.937  22.673   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      43.271  23.443   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      44.605  22.673   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      45.938  23.443   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      47.272  22.673   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      48.606  23.443   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      49.939  22.673   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      51.273  23.443   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      52.607  22.673   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      53.940  23.443   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      55.274  22.673   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      56.608  23.443   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      57.942  22.673   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      59.275  23.443   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      60.609  22.673   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      61.943  23.443   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      61.943  24.983   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      63.276  22.673   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      64.610  23.443   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      64.610  24.983   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      65.944  25.753   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      65.944  22.673   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      65.944  21.133   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      67.277  23.443   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      67.277  24.983   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      68.611  22.673   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      69.945  23.443   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      71.278  22.673   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      72.612  23.443   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      73.946  22.673   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      75.279  23.443   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      76.613  22.673   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      77.947  23.443   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      79.280  22.673   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      80.614  23.443   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      81.948  22.673   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      83.281  23.443   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      84.615  22.673   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      85.949  23.443   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   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
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

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3D PDB for #<Metabolite:0x00007fdb6d1d1500>
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SMILES for #<Metabolite:0x00007fdb6d1d1500>
CCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC
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INCHI for #<Metabolite:0x00007fdb6d1d1500>
InChI=1S/C37H75NO4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-36(41)38-34(33-39)37(42)35(40)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h34-35,37,39-40,42H,3-33H2,1-2H3,(H,38,41)
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Synonyms
ValueSource
N-(1,3,4-Trihydroxyoctadecan-2-yl)nonadecanimidateGenerator
Molecular FormulaC37H75NO4
Average Mass598.01
Monoisotopic Mass597.569609899
IUPAC NameN-(1,3,4-trihydroxyoctadecan-2-yl)nonadecanamide
Traditional NameN-(1,3,4-trihydroxyoctadecan-2-yl)nonadecanamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C37H75NO4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-36(41)38-34(33-39)37(42)35(40)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h34-35,37,39-40,42H,3-33H2,1-2H3,(H,38,41)
InChI KeyYNKILPVOSKSJGB-UHFFFAOYSA-N