MiMeDB: Showing metabocard for Cer 18:0;3/18:0;1 (MMDBc0033215)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:39:25 UTC

Update Date

2022-08-31 22:29:54 UTC

Metabolite ID

MMDBc0033215

Metabolite Identification

Common Name

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

Description

Cer 18:0;3/18:0;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

There 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 02241222542D          

 42 41  0  0  1  0            999 V2000
   29.0881   11.8440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.0881   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   11.4315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.3737   10.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3711   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   11.4315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.8026   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   10.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   11.8440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   10.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   11.4315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   36.9473   10.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3762   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0907   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8052   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5197   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2341   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3775   11.8440    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
M  END


  Mrv0541 02241222542D          

 42 41  0  0  1  0            999 V2000
   29.0881   11.8440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.0881   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   11.4315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.3737   10.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3711   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   11.4315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.8026   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   10.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   11.8440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   10.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   11.4315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   36.9473   10.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3762   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0907   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8052   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5197   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2341   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3775   11.8440    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
M  END
> <DATABASE_ID>
MMDBc0033215

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H73NO5/c1-3-5-7-9-11-12-13-14-15-17-21-25-29-34(40)36(42)33(31-38)37-35(41)30-26-22-18-20-24-28-32(39)27-23-19-16-10-8-6-4-2/h32-34,36,38-40,42H,3-31H2,1-2H3,(H,37,41)/t32-,33+,34-,36+/m1/s1

> <INCHI_KEY>
NOHZZYCEDNYZNL-RZGVAJPTSA-N

> <FORMULA>
C36H73NO5

> <MOLECULAR_WEIGHT>
599.9685

> <EXACT_MASS>
599.548874451

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
78.69001751678346

> <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]octadecanamide

> <ALOGPS_LOGP>
8.21

> <JCHEM_LOGP>
9.498884536333335

> <ALOGPS_LOGS>
-6.31

> <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>
177.0461

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e-04 g/l

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

> <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      54.298  22.109   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      54.298  23.649   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      52.964  21.339   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      52.964  19.799   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      51.631  22.109   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      50.297  21.339   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      48.963  22.109   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      47.629  21.339   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      46.296  22.109   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      44.962  21.339   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      43.628  22.109   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      42.295  21.339   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.961  22.109   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      39.627  21.339   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.294  22.109   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.960  21.339   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.626  22.109   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.293  21.339   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      55.632  21.339   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      55.632  19.799   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      56.965  19.029   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      56.965  22.109   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      58.299  21.339   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      58.299  19.799   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      59.633  22.109   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      60.966  21.339   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      62.300  22.109   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      63.634  21.339   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      64.967  22.109   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      66.301  21.339   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      67.635  22.109   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      68.968  21.339   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      68.968  19.799   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      70.302  22.109   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      71.636  21.339   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      72.969  22.109   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      74.303  21.339   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      75.637  22.109   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      76.970  21.339   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      78.304  22.109   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      79.638  21.339   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      80.971  22.109   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                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

Synonyms

Not Available

Molecular Formula

C₃₆H₇₃NO₅

Average Mass

599.9685

Monoisotopic Mass

599.548874451

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C36H73NO5/c1-3-5-7-9-11-12-13-14-15-17-21-25-29-34(40)36(42)33(31-38)37-35(41)30-26-22-18-20-24-28-32(39)27-23-19-16-10-8-6-4-2/h32-34,36,38-40,42H,3-31H2,1-2H3,(H,37,41)/t32-,33+,34-,36+/m1/s1

InChI Key

NOHZZYCEDNYZNL-RZGVAJPTSA-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	0.00029 g/L	ALOGPS
logP	8.21	ALOGPS
logP	9.5	ChemAxon
logS	-6.3	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	33	ChemAxon
Refractivity	177.05 m³·mol⁻¹	ChemAxon
Polarizability	78.69 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_2_6) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-02ai-0015092000-f095d7ce4cd1bca84f68	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08nc-5439020000-30c4293c6c355d3f2580	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-6935000000-14c184972d5c936523c6	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000t-0033090000-71e817ce7414a0662e83	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-059w-1089040000-645c294f5970ce955b07	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9170000000-e2e5210b061b47b832a0	2016-09-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

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	209.9
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	82.1
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	877.9
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	998.3
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	1219.7
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	306.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (retained)	2025-10-24	4494.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-24	289.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	231.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	970.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	282.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	176.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	311.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	8.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-24	322.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	799.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	619.6
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	2582.3
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	2608.2

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO)NC(=O)CCCCCCC[C@H](O)CCCCCCCCC	standard non polar	2025-10-24	1775.01
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_2	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO)NC(=O)CCCCCCC[C@H](O)CCCCCCCCC	standard non polar	2025-10-24	2745.06
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_3	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[Si](C)(C)C)NC(=O)CCCCCCC[C@H](O)CCCCCCCCC	standard non polar	2025-10-24	1102.42
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_4	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C	standard non polar	2025-10-24	2206.72
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_5	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N(C(=O)CCCCCCC[C@H](O)CCCCCCCCC)[Si](C)(C)C	standard non polar	2025-10-24	3406.78
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_6	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO)NC(=O)CCCCCCC[C@H](O)CCCCCCCCC	standard non polar	2025-10-24	1869.03
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_7	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO[Si](C)(C)C)NC(=O)CCCCCCC[C@H](O)CCCCCCCCC	standard non polar	2025-10-24	2806.05
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_8	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO)NC(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C	standard non polar	2025-10-24	2254.87
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_9	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO)N(C(=O)CCCCCCC[C@H](O)CCCCCCCCC)[Si](C)(C)C	standard non polar	2025-10-24	1519.34
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_10	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=O)CCCCCCC[C@H](O)CCCCCCCCC	standard non polar	2025-10-24	1025.04
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_11	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO)NC(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C	standard non polar	2025-10-24	1254.0
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_12	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO)N(C(=O)CCCCCCC[C@H](O)CCCCCCCCC)[Si](C)(C)C	standard non polar	2025-10-24	735.589
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_13	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[Si](C)(C)C)NC(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C	standard non polar	2025-10-24	2274.29
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_14	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[Si](C)(C)C)N(C(=O)CCCCCCC[C@H](O)CCCCCCCCC)[Si](C)(C)C	standard non polar	2025-10-24	2256.8
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_15	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N(C(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	946.701
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_16	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=O)CCCCCCC[C@H](O)CCCCCCCCC	standard non polar	2025-10-24	1254.68
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_17	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO)NC(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C	standard non polar	2025-10-24	2303.51
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_18	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO)N(C(=O)CCCCCCC[C@H](O)CCCCCCCCC)[Si](C)(C)C	standard non polar	2025-10-24	1405.01
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_19	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO[Si](C)(C)C)NC(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C	standard non polar	2025-10-24	1808.62
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_20	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO[Si](C)(C)C)N(C(=O)CCCCCCC[C@H](O)CCCCCCCCC)[Si](C)(C)C	standard non polar	2025-10-24	973.487
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_21	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO)N(C(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	1802.73
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_22	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C	standard non polar	2025-10-24	1770.11
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_23	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=O)CCCCCCC[C@H](O)CCCCCCCCC)[Si](C)(C)C	standard non polar	2025-10-24	1874.26
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_24	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO)N(C(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	2060.07
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_25	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[Si](C)(C)C)N(C(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	2074.06
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_26	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C	standard non polar	2025-10-24	2829.19
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_27	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=O)CCCCCCC[C@H](O)CCCCCCCCC)[Si](C)(C)C	standard non polar	2025-10-24	1856.03
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_28	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO)N(C(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	1480.82
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_29	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO[Si](C)(C)C)N(C(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	1277.78
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_30	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	2544.5
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_1	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO)NC(=O)CCCCCCC[C@H](O)CCCCCCCCC	standard polar	2025-10-24	1411.82
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_2	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO)NC(=O)CCCCCCC[C@H](O)CCCCCCCCC	standard polar	2025-10-24	2916.18
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_3	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[Si](C)(C)C)NC(=O)CCCCCCC[C@H](O)CCCCCCCCC	standard polar	2025-10-24	995.992
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_4	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C	standard polar	2025-10-24	2199.59
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_5	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N(C(=O)CCCCCCC[C@H](O)CCCCCCCCC)[Si](C)(C)C	standard polar	2025-10-24	1673.85
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_6	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO)NC(=O)CCCCCCC[C@H](O)CCCCCCCCC	standard polar	2025-10-24	548.565
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_7	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO[Si](C)(C)C)NC(=O)CCCCCCC[C@H](O)CCCCCCCCC	standard polar	2025-10-24	2198.53
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_8	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO)NC(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C	standard polar	2025-10-24	1856.6
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_9	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO)N(C(=O)CCCCCCC[C@H](O)CCCCCCCCC)[Si](C)(C)C	standard polar	2025-10-24	1537.17
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_10	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=O)CCCCCCC[C@H](O)CCCCCCCCC	standard polar	2025-10-24	1047.09
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_11	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO)NC(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C	standard polar	2025-10-24	1815.64
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_12	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO)N(C(=O)CCCCCCC[C@H](O)CCCCCCCCC)[Si](C)(C)C	standard polar	2025-10-24	3011.06
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_13	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[Si](C)(C)C)NC(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C	standard polar	2025-10-24	2148.85
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_14	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[Si](C)(C)C)N(C(=O)CCCCCCC[C@H](O)CCCCCCCCC)[Si](C)(C)C	standard polar	2025-10-24	1527.44
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_15	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N(C(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	1157.56
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_16	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=O)CCCCCCC[C@H](O)CCCCCCCCC	standard polar	2025-10-24	1735.14
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_17	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO)NC(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C	standard polar	2025-10-24	1852.54
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_18	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO)N(C(=O)CCCCCCC[C@H](O)CCCCCCCCC)[Si](C)(C)C	standard polar	2025-10-24	1714.5
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_19	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO[Si](C)(C)C)NC(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C	standard polar	2025-10-24	4740.3
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_20	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO[Si](C)(C)C)N(C(=O)CCCCCCC[C@H](O)CCCCCCCCC)[Si](C)(C)C	standard polar	2025-10-24	2147.48
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_21	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO)N(C(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	1171.65
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_22	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C	standard polar	2025-10-24	2254.6
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_23	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=O)CCCCCCC[C@H](O)CCCCCCCCC)[Si](C)(C)C	standard polar	2025-10-24	1097.24
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_24	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO)N(C(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	1796.44
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_25	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[Si](C)(C)C)N(C(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	2315.41
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_26	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C	standard polar	2025-10-24	3188.8
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_27	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=O)CCCCCCC[C@H](O)CCCCCCCCC)[Si](C)(C)C	standard polar	2025-10-24	1453.49
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_28	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO)N(C(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	3185.93
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_29	CCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO[Si](C)(C)C)N(C(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	2302.31
Gas Chromatography	Cer 18:0;3/18:0;1_TMS_30	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=O)CCCCCCC[C@@H](CCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	-24.302

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

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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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;3/18:0;1 (MMDBc0033215)

MOL for #<Metabolite:0x00007fc939dc3b10>

3D MOL for #<Metabolite:0x00007fc939dc3b10>

3D SDF for #<Metabolite:0x00007fc939dc3b10>

3D-SDF for #<Metabolite:0x00007fc939dc3b10>

PDB for #<Metabolite:0x00007fc939dc3b10>

3D PDB for #<Metabolite:0x00007fc939dc3b10>

SMILES for #<Metabolite:0x00007fc939dc3b10>

INCHI for #<Metabolite:0x00007fc939dc3b10>

Structure for #<Metabolite:0x00007fc939dc3b10>

3D Structure for #<Metabolite:0x00007fc939dc3b10>