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

Microbial

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2023-02-14 17:08:18 UTC

Update Date

2025-10-07 20:47:44 UTC

Metabolite ID

MMDBc0060463

Metabolite Identification

Common Name

N-Nonadecanoyl-4R-hydroxysphinganine

Description

N-Nonadecanoyl-4R-hydroxysphinganine is a sphingolipid, a class of lipids known for their role in cellular signaling and structural functions in membranes. There is limited literature available on this metabolite, indicating a need for further research to understand its biological significance and potential applications.

Structure

MOL SDF PDB SMILES InChI


  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


  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

$$$$

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

Synonyms

Value	Source
N-(1,3,4-Trihydroxyoctadecan-2-yl)nonadecanimidate	Generator

Molecular Formula

C₃₇H₇₅NO₄

Average Mass

598.01

Monoisotopic Mass

597.569609899

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not 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 Key

YNKILPVOSKSJGB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Phytoceramides

Alternative Parents

Substituents

N-acyl-4-hydroxysphinganine
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Polyol
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	7.6e-05 g/L	ALOGPS
logP	9.28	ALOGPS
logP	11.33	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	13.26	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	89.79 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	179.98 m³·mol⁻¹	ChemAxon
Polarizability	80.59 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

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	154.3
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	71.2
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	959.7
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	1264.8
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	1464.6
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	566.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (retained)	2025-10-24	4924.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-24	199.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	266.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	1148.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	480.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	238.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	355.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	9.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-24	664.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	907.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	704.1
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	2857.4
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	3227.4

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_1	CCCCCCCCCCCCCCCCCCC(=O)NC(CO[Si](C)(C)C)C(O)C(O)CCCCCCCCCCCCCC	standard non polar	2025-10-24	2395.35
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_2	CCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O[Si](C)(C)C)C(O)CCCCCCCCCCCCCC	standard non polar	2025-10-24	2309.5
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_3	CCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(CCCCCCCCCCCCCC)O[Si](C)(C)C	standard non polar	2025-10-24	2164.34
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_4	CCCCCCCCCCCCCCCCCCC(=O)N(C(CO)C(O)C(O)CCCCCCCCCCCCCC)[Si](C)(C)C	standard non polar	2025-10-24	1649.19
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_5	CCCCCCCCCCCCCCCCCCC(=O)NC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CCCCCCCCCCCCCC	standard non polar	2025-10-24	1306.28
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_6	CCCCCCCCCCCCCCCCCCC(=O)NC(CO[Si](C)(C)C)C(O)C(CCCCCCCCCCCCCC)O[Si](C)(C)C	standard non polar	2025-10-24	1977.07
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_7	CCCCCCCCCCCCCCCCCCC(=O)N(C(CO[Si](C)(C)C)C(O)C(O)CCCCCCCCCCCCCC)[Si](C)(C)C	standard non polar	2025-10-24	3309.95
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_8	CCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O[Si](C)(C)C)C(CCCCCCCCCCCCCC)O[Si](C)(C)C	standard non polar	2025-10-24	1484.36
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_9	CCCCCCCCCCCCCCCCCCC(=O)N(C(CO)C(O[Si](C)(C)C)C(O)CCCCCCCCCCCCCC)[Si](C)(C)C	standard non polar	2025-10-24	2471.58
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_10	CCCCCCCCCCCCCCCCCCC(=O)N(C(CO)C(O)C(CCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	1799.61
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_11	CCCCCCCCCCCCCCCCCCC(=O)NC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(CCCCCCCCCCCCCC)O[Si](C)(C)C	standard non polar	2025-10-24	3844.32
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_12	CCCCCCCCCCCCCCCCCCC(=O)N(C(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CCCCCCCCCCCCCC)[Si](C)(C)C	standard non polar	2025-10-24	2169.84
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_13	CCCCCCCCCCCCCCCCCCC(=O)N(C(CO[Si](C)(C)C)C(O)C(CCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	1892.5
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_14	CCCCCCCCCCCCCCCCCCC(=O)N(C(CO)C(O[Si](C)(C)C)C(CCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	1195.8
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_15	CCCCCCCCCCCCCCCCCCC(=O)N(C(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(CCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	2661.21
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_1	CCCCCCCCCCCCCCCCCCC(=O)NC(CO[Si](C)(C)C)C(O)C(O)CCCCCCCCCCCCCC	standard polar	2025-10-24	2568.75
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_2	CCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O[Si](C)(C)C)C(O)CCCCCCCCCCCCCC	standard polar	2025-10-24	1296.36
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_3	CCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(CCCCCCCCCCCCCC)O[Si](C)(C)C	standard polar	2025-10-24	2288.78
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_4	CCCCCCCCCCCCCCCCCCC(=O)N(C(CO)C(O)C(O)CCCCCCCCCCCCCC)[Si](C)(C)C	standard polar	2025-10-24	2613.83
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_5	CCCCCCCCCCCCCCCCCCC(=O)NC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CCCCCCCCCCCCCC	standard polar	2025-10-24	2531.85
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_6	CCCCCCCCCCCCCCCCCCC(=O)NC(CO[Si](C)(C)C)C(O)C(CCCCCCCCCCCCCC)O[Si](C)(C)C	standard polar	2025-10-24	1393.03
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_7	CCCCCCCCCCCCCCCCCCC(=O)N(C(CO[Si](C)(C)C)C(O)C(O)CCCCCCCCCCCCCC)[Si](C)(C)C	standard polar	2025-10-24	2821.04
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_8	CCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O[Si](C)(C)C)C(CCCCCCCCCCCCCC)O[Si](C)(C)C	standard polar	2025-10-24	3744.86
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_9	CCCCCCCCCCCCCCCCCCC(=O)N(C(CO)C(O[Si](C)(C)C)C(O)CCCCCCCCCCCCCC)[Si](C)(C)C	standard polar	2025-10-24	286.554
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_10	CCCCCCCCCCCCCCCCCCC(=O)N(C(CO)C(O)C(CCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	1766.68
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_11	CCCCCCCCCCCCCCCCCCC(=O)NC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(CCCCCCCCCCCCCC)O[Si](C)(C)C	standard polar	2025-10-24	2131.12
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_12	CCCCCCCCCCCCCCCCCCC(=O)N(C(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CCCCCCCCCCCCCC)[Si](C)(C)C	standard polar	2025-10-24	1751.22
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_13	CCCCCCCCCCCCCCCCCCC(=O)N(C(CO[Si](C)(C)C)C(O)C(CCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	2570.79
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_14	CCCCCCCCCCCCCCCCCCC(=O)N(C(CO)C(O[Si](C)(C)C)C(CCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	2250.94
Gas Chromatography	N-Nonadecanoyl-4R-hydroxysphinganine_TMS_15	CCCCCCCCCCCCCCCCCCC(=O)N(C(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(CCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	1797.31

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0038945	Nonadecanoic acid	N-Nonadecanoyl-4R-hydroxysphinganine	Alkaline ceramidase YPC1	Hydrolysis	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

78385646

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

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

MOL for #<Metabolite:0x00007f2de95de968>

3D MOL for #<Metabolite:0x00007f2de95de968>

3D SDF for #<Metabolite:0x00007f2de95de968>

3D-SDF for #<Metabolite:0x00007f2de95de968>

PDB for #<Metabolite:0x00007f2de95de968>

3D PDB for #<Metabolite:0x00007f2de95de968>

SMILES for #<Metabolite:0x00007f2de95de968>

INCHI for #<Metabolite:0x00007f2de95de968>

Structure for #<Metabolite:0x00007f2de95de968>

3D Structure for #<Metabolite:0x00007f2de95de968>