MiMeDB: Showing metabocard for Cer 18:0;3/22:0;1 (MMDBc0033218)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:39:32 UTC

Update Date

2022-08-31 22:29:56 UTC

Metabolite ID

MMDBc0033218

Metabolite Identification

Common Name

Cer 18:0;3/22:0;1

Description

Cer 18:0;3/22:0;1 is a ceramide. Ceramides are composed of a sphingosine and a fatty acid. Ceramides are found in high concentrations within the cell membrane of cells. Caramides are known to promote transport of secretory vesicles from the ER to the Golgi apparatus. Sphingolipids like ceramide play import roles in lipid rafts which in yeast are responsible for delivering and sorting membrane bound proteins. Lipid rafts also play roles in membrane fusion during mating.[PMID: 16730802 ]

‚Üµ

‚ÜµThere are three major pathways of ceramide generation. The sphingomyelinase pathway uses an enzyme to breakdown IPC, MIPC and M(IP)2C in the cell membrane and release ceramide. The de novo pathway creates ceramide from less complex molecules. Ceramide generation can also occur through breakdown of complex sphingolipids that are ultimately broken down into sphingosine, which is then reused by reacylation to form ceramide. This latter pathway is termed the Salvage pathway.[Wikipedia, PMID: 16730802 ]

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241222552D          

 46 45  0  0  1  0            999 V2000
   31.5631   13.2730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.5631   14.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8487   12.8605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.8487   12.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1342   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4197   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7052   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9908   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2763   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5618   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8474   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1329   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4184   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7039   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9895   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5605   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8461   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2776   12.8605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.2776   12.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921   11.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921   13.2730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7065   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7065   12.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8499   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2789   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9934   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7078   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4223   12.8605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   39.4223   12.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.1368   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8512   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5657   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2802   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9947   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7091   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4236   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1381   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8525   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5670   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.2815   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9960   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7104   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  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
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 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  1  0  0  0
 32 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
M  END


  Mrv0541 02241222552D          

 46 45  0  0  1  0            999 V2000
   31.5631   13.2730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.5631   14.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8487   12.8605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.8487   12.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1342   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4197   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7052   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9908   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2763   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5618   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8474   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1329   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4184   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7039   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9895   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5605   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8461   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2776   12.8605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.2776   12.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921   11.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921   13.2730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7065   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7065   12.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8499   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2789   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9934   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7078   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4223   12.8605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   39.4223   12.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.1368   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8512   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5657   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2802   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9947   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7091   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4236   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1381   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8525   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5670   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.2815   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9960   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7104   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  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
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 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  1  0  0  0
 32 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
M  END
> <DATABASE_ID>
MMDBc0033218

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCC[C@H](O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H81NO5/c1-3-5-7-9-11-13-15-17-19-21-25-29-33-38(44)40(46)37(35-42)41-39(45)34-30-26-22-24-28-32-36(43)31-27-23-20-18-16-14-12-10-8-6-4-2/h36-38,40,42-44,46H,3-35H2,1-2H3,(H,41,45)/t36-,37+,38-,40+/m1/s1

> <INCHI_KEY>
QVWLEYOMDRUSBF-ARJZQDQASA-N

> <FORMULA>
C40H81NO5

> <MOLECULAR_WEIGHT>
656.0748

> <EXACT_MASS>
655.611474707

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
87.76823264851143

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9R)-9-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanamide

> <ALOGPS_LOGP>
8.99

> <JCHEM_LOGP>
11.277159196333335

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.385631960970802

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.209740656153702

> <JCHEM_PKA_STRONGEST_BASIC>
0.050485364092658136

> <JCHEM_POLAR_SURFACE_AREA>
110.02

> <JCHEM_REFRACTIVITY>
195.4501

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9R)-9-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      58.918  24.776   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      58.918  26.316   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      57.584  24.006   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      57.584  22.466   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      56.251  24.776   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      54.917  24.006   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      53.583  24.776   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      52.249  24.006   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      50.916  24.776   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      49.582  24.006   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      48.248  24.776   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      46.915  24.006   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      45.581  24.776   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      44.247  24.006   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      42.914  24.776   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.580  24.006   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.246  24.776   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.913  24.006   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      60.252  24.006   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      60.252  22.466   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      61.585  21.696   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      61.585  24.776   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      62.919  24.006   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      62.919  22.466   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      64.253  24.776   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      65.586  24.006   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      66.920  24.776   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      68.254  24.006   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      69.587  24.776   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      70.921  24.006   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      72.255  24.776   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      73.588  24.006   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      73.588  22.466   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      74.922  24.776   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      76.256  24.006   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      77.589  24.776   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      78.923  24.006   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      80.257  24.776   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      81.590  24.006   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      82.924  24.776   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      84.258  24.006   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      85.591  24.776   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      86.925  24.006   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      88.259  24.776   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      89.593  24.006   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      90.926  24.776   0.000  0.00  0.00           C+0
CONECT    1    2    3   19                                                  
CONECT    2    1                                                            
CONECT    3    1    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    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                                                            
CONECT   19    1   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   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                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

Synonyms

Not Available

Molecular Formula

C₄₀H₈₁NO₅

Average Mass

656.0748

Monoisotopic Mass

655.611474707

IUPAC Name

(9R)-9-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanamide

Traditional Name

(9R)-9-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCC[C@H](O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C40H81NO5/c1-3-5-7-9-11-13-15-17-19-21-25-29-33-38(44)40(46)37(35-42)41-39(45)34-30-26-22-24-28-32-36(43)31-27-23-20-18-16-14-12-10-8-6-4-2/h36-38,40,42-44,46H,3-35H2,1-2H3,(H,41,45)/t36-,37+,38-,40+/m1/s1

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00014 g/L	ALOGPS
logP	8.99	ALOGPS
logP	11.28	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	13.21	ChemAxon
pKa (Strongest Basic)	0.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	110.02 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	195.45 m³·mol⁻¹	ChemAxon
Polarizability	87.77 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00ri-0014009000-f1388012503cce004913	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06sj-4419002000-ca32f6728c229c4cae12	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-7923040000-1e78c7e6a7d37866338b	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zg0-0022109000-f4f43f4e2019a68ca5ea	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0k9t-1049103000-4b227d70155a94e667c4	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9143000000-1ae5f9797056c14ac497	2016-09-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum

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

Metabolic Reactions

Not Available

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
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Dickson RC: Thematic review series: sphingolipids. New insights into sphingolipid metabolism and function in budding yeast. J Lipid Res. 2008 May;49(5):909-21. doi: 10.1194/jlr.R800003-JLR200. Epub 2008 Feb 23. [PubMed:18296751 ]
Ejsing CS, Sampaio JL, Surendranath V, Duchoslav E, Ekroos K, Klemm RW, Simons K, Shevchenko A: Global analysis of the yeast lipidome by quantitative shotgun mass spectrometry. Proc Natl Acad Sci U S A. 2009 Feb 17;106(7):2136-41. doi: 10.1073/pnas.0811700106. Epub 2009 Jan 27. [PubMed:19174513 ]

Showing metabocard for Cer 18:0;3/22:0;1 (MMDBc0033218)

MOL for #<Metabolite:0x00007fdb45645b18>

3D MOL for #<Metabolite:0x00007fdb45645b18>

3D SDF for #<Metabolite:0x00007fdb45645b18>

3D-SDF for #<Metabolite:0x00007fdb45645b18>

PDB for #<Metabolite:0x00007fdb45645b18>

3D PDB for #<Metabolite:0x00007fdb45645b18>

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Structure for #<Metabolite:0x00007fdb45645b18>

3D Structure for #<Metabolite:0x00007fdb45645b18>