MiMeDB: Showing metabocard for PI(22:0/0:0) (MMDBc0033314)

Microbial

Human

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:43:35 UTC

Update Date

2025-10-07 16:07:58 UTC

Metabolite ID

MMDBc0033314

Metabolite Identification

Common Name

PI(22:0/0:0)

Description

PI(22:0/0:0) is a phosphatidylinositol, a class of phospholipids that play crucial roles in cellular signaling and membrane structure. There is limited literature available on this specific metabolite, indicating a need for further research to elucidate its biological significance and potential functions.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241223042D          

 44 44  0  0  1  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1 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
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END


  Mrv0541 02241223042D          

 44 44  0  0  1  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1 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
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033314

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H61O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(33)41-22-24(32)23-42-44(39,40)43-31-29(37)27(35)26(34)28(36)30(31)38/h24,26-32,34-38H,2-23H2,1H3,(H,39,40)/t24-,26?,27-,28?,29?,30?,31-/m1/s1

> <INCHI_KEY>
UBIJBCGVBZKHCX-PCSGVGAMSA-N

> <FORMULA>
C31H61O12P

> <MOLECULAR_WEIGHT>
656.7826

> <EXACT_MASS>
656.390063928

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
75.36546339158062

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-(docosanoyloxy)-2-hydroxypropoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
4.740413977666668

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.339055972873332

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.833538640840655

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040034470113856

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
164.58240000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(docosanoyloxy)-2-hydroxypropoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid

> <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       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.671  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.674  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.007  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.341  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.675  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.008  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.342  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      34.676  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.009  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0       0.000  -7.700   0.000  0.00  0.00           P+0
HETATM   31  O   UNK     0      -0.770  -6.366   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.770  -9.034   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2    3   28                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28    1   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   34   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   88    0
END

Synonyms

Not Available

Molecular Formula

C₃₁H₆₁O₁₂P

Average Mass

656.7826

Monoisotopic Mass

656.390063928

IUPAC Name

[(2R)-3-(docosanoyloxy)-2-hydroxypropoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

Traditional Name

(2R)-3-(docosanoyloxy)-2-hydroxypropoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O

InChI Identifier

InChI=1S/C31H61O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(33)41-22-24(32)23-42-44(39,40)43-31-29(37)27(35)26(34)28(36)30(31)38/h24,26-32,34-38H,2-23H2,1H3,(H,39,40)/t24-,26?,27-,28?,29?,30?,31-/m1/s1

InChI Key

UBIJBCGVBZKHCX-PCSGVGAMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-acyl-sn-glycerol-3-phosphoinositols. These are glycerophosphoinositols where the glycerol is acylated only at position O-1 with a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoinositols

Direct Parent

1-acyl-sn-glycerol-3-phosphoinositols

Alternative Parents

Substituents

1-acyl-sn-glycerol-3-phosphoinositol
Inositol phosphate
Dialkyl phosphate
Cyclohexanol
Fatty acid ester
Cyclitol or derivatives
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Monoacylglycerophosphoinositols (LMGP06050024 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	4.58	ALOGPS
logP	4.74	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	1.83	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.44 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	164.58 m³·mol⁻¹	ChemAxon
Polarizability	75.37 Å³	ChemAxon
Number of Rings	1	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_3) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0abj-1319205000-f800cc869f64fe5aeae6	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fs-2159001000-f9a1006e5c0447151c34	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01vk-8945000000-2d9c6949af2c5f7bfb54	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-059i-0019004000-af43ab933d85bd85fff4	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-009i-4149001000-bc10caf0950540948636	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9012000000-3449c0650bf088c71976	2019-02-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	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 (void)	2025-10-24	430.4
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-24	104.5
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	723.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	784.4
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	681.4
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	163.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (retained)	2025-10-24	3321.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	553.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	253.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	484.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	56.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	183.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	219.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	81.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	243.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	546.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	496.4
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1610.7
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	1443.7

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	PI(22:0/0:0)_TMS_1	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	1995.14
Gas Chromatography	PI(22:0/0:0)_TMS_2	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O)C(O)[C@@H](O)C1O	standard non polar	2025-10-24	2007.57
Gas Chromatography	PI(22:0/0:0)_TMS_3	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O[Si](C)(C)C)C(O)[C@@H](O)C1O	standard non polar	2025-10-24	2251.56
Gas Chromatography	PI(22:0/0:0)_TMS_4	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O)C(O[Si](C)(C)C)[C@@H](O)C1O	standard non polar	2025-10-24	2370.02
Gas Chromatography	PI(22:0/0:0)_TMS_5	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](O[Si](C)(C)C)C1O	standard non polar	2025-10-24	2336.22
Gas Chromatography	PI(22:0/0:0)_TMS_6	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O[Si](C)(C)C	standard non polar	2025-10-24	1894.29
Gas Chromatography	PI(22:0/0:0)_TMS_7	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	1284.52
Gas Chromatography	PI(22:0/0:0)_TMS_8	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O)C(O)[C@@H](O)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	2271.2
Gas Chromatography	PI(22:0/0:0)_TMS_9	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O[Si](C)(C)C)C(O)[C@@H](O)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	2888.62
Gas Chromatography	PI(22:0/0:0)_TMS_10	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O[Si](C)(C)C)[C@@H](O)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	1655.94
Gas Chromatography	PI(22:0/0:0)_TMS_11	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	1356.77
Gas Chromatography	PI(22:0/0:0)_TMS_12	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1740.28
Gas Chromatography	PI(22:0/0:0)_TMS_13	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1698.04
Gas Chromatography	PI(22:0/0:0)_TMS_14	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)[C@@H](O)C1O	standard non polar	2025-10-24	2076.79
Gas Chromatography	PI(22:0/0:0)_TMS_15	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)[C@@H](O)C1O	standard non polar	2025-10-24	2171.74
Gas Chromatography	PI(22:0/0:0)_TMS_16	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O)C(O)[C@@H](O[Si](C)(C)C)C1O	standard non polar	2025-10-24	3275.96
Gas Chromatography	PI(22:0/0:0)_TMS_17	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O)C(O)[C@@H](O)C1O[Si](C)(C)C	standard non polar	2025-10-24	1249.79
Gas Chromatography	PI(22:0/0:0)_TMS_18	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O[Si](C)(C)C)C(O)C(O)[C@@H](O)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	1950.87
Gas Chromatography	PI(22:0/0:0)_TMS_19	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C1O	standard non polar	2025-10-24	1548.9
Gas Chromatography	PI(22:0/0:0)_TMS_20	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C1O	standard non polar	2025-10-24	1978.28
Gas Chromatography	PI(22:0/0:0)_TMS_21	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O[Si](C)(C)C)C(O)[C@@H](O)C1O[Si](C)(C)C	standard non polar	2025-10-24	1802.79
Gas Chromatography	PI(22:0/0:0)_TMS_22	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O)C(O[Si](C)(C)C)C(O)[C@@H](O)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	2823.31
Gas Chromatography	PI(22:0/0:0)_TMS_23	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O	standard non polar	2025-10-24	2556.38
Gas Chromatography	PI(22:0/0:0)_TMS_24	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O)C(O[Si](C)(C)C)[C@@H](O)C1O[Si](C)(C)C	standard non polar	2025-10-24	2491.44
Gas Chromatography	PI(22:0/0:0)_TMS_25	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O)C(O)C(O[Si](C)(C)C)[C@@H](O)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	1750.08
Gas Chromatography	PI(22:0/0:0)_TMS_26	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	standard non polar	2025-10-24	1993.23
Gas Chromatography	PI(22:0/0:0)_TMS_27	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O)C(O)C(O)[C@@H](O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	1739.0
Gas Chromatography	PI(22:0/0:0)_TMS_28	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2363.62
Gas Chromatography	PI(22:0/0:0)_TMS_29	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)[C@@H](O)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	1346.45
Gas Chromatography	PI(22:0/0:0)_TMS_30	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)[C@@H](O)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	940.149
Gas Chromatography	PI(22:0/0:0)_TMS_31	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O)C(O)[C@@H](O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	1759.54
Gas Chromatography	PI(22:0/0:0)_TMS_32	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O)C(O)[C@@H](O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2925.58
Gas Chromatography	PI(22:0/0:0)_TMS_33	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1C(O[Si](C)(C)C)C(O)C(O)[C@@H](O)C1O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1822.7
Gas Chromatography	PI(22:0/0:0)_TMS_34	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	1089.6
Gas Chromatography	PI(22:0/0:0)_TMS_35	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	1722.73
Gas Chromatography	PI(22:0/0:0)_TMS_36	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O[Si](C)(C)C)C(O)[C@@H](O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1994.26
Gas Chromatography	PI(22:0/0:0)_TMS_37	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1C(O)C(O[Si](C)(C)C)C(O)[C@@H](O)C1O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	785.659
Gas Chromatography	PI(22:0/0:0)_TMS_38	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	2477.27
Gas Chromatography	PI(22:0/0:0)_TMS_39	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O[Si](C)(C)C)[C@@H](O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2130.26
Gas Chromatography	PI(22:0/0:0)_TMS_40	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1C(O)C(O)C(O[Si](C)(C)C)[C@@H](O)C1O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1836.28
Gas Chromatography	PI(22:0/0:0)_TMS_41	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1471.16
Gas Chromatography	PI(22:0/0:0)_TMS_42	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1C(O)C(O)C(O)[C@@H](O[Si](C)(C)C)C1O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	3386.76
Gas Chromatography	PI(22:0/0:0)_TMS_43	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1126.31
Gas Chromatography	PI(22:0/0:0)_TMS_44	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C1O	standard non polar	2025-10-24	796.769
Gas Chromatography	PI(22:0/0:0)_TMS_45	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C1O	standard non polar	2025-10-24	890.211
Gas Chromatography	PI(22:0/0:0)_TMS_46	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)[C@@H](O)C1O[Si](C)(C)C	standard non polar	2025-10-24	2339.71
Gas Chromatography	PI(22:0/0:0)_TMS_47	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)[C@@H](O)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	1513.75
Gas Chromatography	PI(22:0/0:0)_TMS_48	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O	standard non polar	2025-10-24	1957.25
Gas Chromatography	PI(22:0/0:0)_TMS_49	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)[C@@H](O)C1O[Si](C)(C)C	standard non polar	2025-10-24	3072.37
Gas Chromatography	PI(22:0/0:0)_TMS_50	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)[C@@H](O)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	499.188
Gas Chromatography	PI(22:0/0:0)_TMS_51	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O)C(O)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	standard non polar	2025-10-24	487.303
Gas Chromatography	PI(22:0/0:0)_TMS_52	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O[Si](C)(C)C)C(O)C(O)[C@@H](O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	2545.31
Gas Chromatography	PI(22:0/0:0)_TMS_53	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O[Si](C)(C)C)C(O)C(O)[C@@H](O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1942.68
Gas Chromatography	PI(22:0/0:0)_TMS_54	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O	standard non polar	2025-10-24	3208.22
Gas Chromatography	PI(22:0/0:0)_TMS_55	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C1O[Si](C)(C)C	standard non polar	2025-10-24	2322.4
Gas Chromatography	PI(22:0/0:0)_TMS_56	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	2834.68
Gas Chromatography	PI(22:0/0:0)_TMS_57	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	standard non polar	2025-10-24	2032.35
Gas Chromatography	PI(22:0/0:0)_TMS_58	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O)C(O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	2487.22
Gas Chromatography	PI(22:0/0:0)_TMS_59	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O)C(O[Si](C)(C)C)C(O)[C@@H](O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	641.022
Gas Chromatography	PI(22:0/0:0)_TMS_60	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	standard non polar	2025-10-24	2063.43
Gas Chromatography	PI(22:0/0:0)_TMS_61	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O)C(O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	1465.27
Gas Chromatography	PI(22:0/0:0)_TMS_62	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O)C(O)C(O[Si](C)(C)C)[C@@H](O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1400.52
Gas Chromatography	PI(22:0/0:0)_TMS_63	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O)C(O)C(O)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2230.21
Gas Chromatography	PI(22:0/0:0)_TMS_1	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)O[Si](C)(C)C	standard polar	2025-10-24	754.584
Gas Chromatography	PI(22:0/0:0)_TMS_2	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O)C(O)[C@@H](O)C1O	standard polar	2025-10-24	1890.84
Gas Chromatography	PI(22:0/0:0)_TMS_3	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O[Si](C)(C)C)C(O)[C@@H](O)C1O	standard polar	2025-10-24	1618.21
Gas Chromatography	PI(22:0/0:0)_TMS_4	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O)C(O[Si](C)(C)C)[C@@H](O)C1O	standard polar	2025-10-24	2374.6
Gas Chromatography	PI(22:0/0:0)_TMS_5	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](O[Si](C)(C)C)C1O	standard polar	2025-10-24	2456.43
Gas Chromatography	PI(22:0/0:0)_TMS_6	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O[Si](C)(C)C	standard polar	2025-10-24	3046.91
Gas Chromatography	PI(22:0/0:0)_TMS_7	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)O[Si](C)(C)C	standard polar	2025-10-24	3002.34
Gas Chromatography	PI(22:0/0:0)_TMS_8	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O)C(O)[C@@H](O)C1O)O[Si](C)(C)C	standard polar	2025-10-24	2336.78
Gas Chromatography	PI(22:0/0:0)_TMS_9	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O[Si](C)(C)C)C(O)[C@@H](O)C1O)O[Si](C)(C)C	standard polar	2025-10-24	2925.51
Gas Chromatography	PI(22:0/0:0)_TMS_10	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O[Si](C)(C)C)[C@@H](O)C1O)O[Si](C)(C)C	standard polar	2025-10-24	3107.08
Gas Chromatography	PI(22:0/0:0)_TMS_11	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard polar	2025-10-24	1693.12
Gas Chromatography	PI(22:0/0:0)_TMS_12	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2885.73
Gas Chromatography	PI(22:0/0:0)_TMS_13	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2951.11
Gas Chromatography	PI(22:0/0:0)_TMS_14	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)[C@@H](O)C1O	standard polar	2025-10-24	2712.45
Gas Chromatography	PI(22:0/0:0)_TMS_15	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)[C@@H](O)C1O	standard polar	2025-10-24	1226.33
Gas Chromatography	PI(22:0/0:0)_TMS_16	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O)C(O)[C@@H](O[Si](C)(C)C)C1O	standard polar	2025-10-24	233.783
Gas Chromatography	PI(22:0/0:0)_TMS_17	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O)C(O)[C@@H](O)C1O[Si](C)(C)C	standard polar	2025-10-24	1806.96
Gas Chromatography	PI(22:0/0:0)_TMS_18	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O[Si](C)(C)C)C(O)C(O)[C@@H](O)C1O)O[Si](C)(C)C	standard polar	2025-10-24	3827.56
Gas Chromatography	PI(22:0/0:0)_TMS_19	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C1O	standard polar	2025-10-24	2580.62
Gas Chromatography	PI(22:0/0:0)_TMS_20	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C1O	standard polar	2025-10-24	2033.55
Gas Chromatography	PI(22:0/0:0)_TMS_21	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O[Si](C)(C)C)C(O)[C@@H](O)C1O[Si](C)(C)C	standard polar	2025-10-24	698.869
Gas Chromatography	PI(22:0/0:0)_TMS_22	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O)C(O[Si](C)(C)C)C(O)[C@@H](O)C1O)O[Si](C)(C)C	standard polar	2025-10-24	3305.66
Gas Chromatography	PI(22:0/0:0)_TMS_23	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O	standard polar	2025-10-24	1637.01
Gas Chromatography	PI(22:0/0:0)_TMS_24	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O)C(O[Si](C)(C)C)[C@@H](O)C1O[Si](C)(C)C	standard polar	2025-10-24	1046.2
Gas Chromatography	PI(22:0/0:0)_TMS_25	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O)C(O)C(O[Si](C)(C)C)[C@@H](O)C1O)O[Si](C)(C)C	standard polar	2025-10-24	1767.42
Gas Chromatography	PI(22:0/0:0)_TMS_26	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	standard polar	2025-10-24	2412.69
Gas Chromatography	PI(22:0/0:0)_TMS_27	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O)C(O)C(O)[C@@H](O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard polar	2025-10-24	1404.76
Gas Chromatography	PI(22:0/0:0)_TMS_28	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1177.52
Gas Chromatography	PI(22:0/0:0)_TMS_29	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)[C@@H](O)C1O)O[Si](C)(C)C	standard polar	2025-10-24	1133.85
Gas Chromatography	PI(22:0/0:0)_TMS_30	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)[C@@H](O)C1O)O[Si](C)(C)C	standard polar	2025-10-24	2507.33
Gas Chromatography	PI(22:0/0:0)_TMS_31	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O)C(O)[C@@H](O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard polar	2025-10-24	2419.3
Gas Chromatography	PI(22:0/0:0)_TMS_32	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O)C(O)[C@@H](O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2590.25
Gas Chromatography	PI(22:0/0:0)_TMS_33	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1C(O[Si](C)(C)C)C(O)C(O)[C@@H](O)C1O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2743.05
Gas Chromatography	PI(22:0/0:0)_TMS_34	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C1O)O[Si](C)(C)C	standard polar	2025-10-24	2853.29
Gas Chromatography	PI(22:0/0:0)_TMS_35	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard polar	2025-10-24	961.513
Gas Chromatography	PI(22:0/0:0)_TMS_36	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O[Si](C)(C)C)C(O)[C@@H](O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2127.26
Gas Chromatography	PI(22:0/0:0)_TMS_37	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1C(O)C(O[Si](C)(C)C)C(O)[C@@H](O)C1O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	775.066
Gas Chromatography	PI(22:0/0:0)_TMS_38	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard polar	2025-10-24	1786.95
Gas Chromatography	PI(22:0/0:0)_TMS_39	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O[Si](C)(C)C)[C@@H](O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1776.26
Gas Chromatography	PI(22:0/0:0)_TMS_40	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1C(O)C(O)C(O[Si](C)(C)C)[C@@H](O)C1O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1520.67
Gas Chromatography	PI(22:0/0:0)_TMS_41	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2190.92
Gas Chromatography	PI(22:0/0:0)_TMS_42	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1C(O)C(O)C(O)[C@@H](O[Si](C)(C)C)C1O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1575.02
Gas Chromatography	PI(22:0/0:0)_TMS_43	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	4393.17
Gas Chromatography	PI(22:0/0:0)_TMS_44	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C1O	standard polar	2025-10-24	3171.18
Gas Chromatography	PI(22:0/0:0)_TMS_45	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C1O	standard polar	2025-10-24	2347.99
Gas Chromatography	PI(22:0/0:0)_TMS_46	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)[C@@H](O)C1O[Si](C)(C)C	standard polar	2025-10-24	1898.6
Gas Chromatography	PI(22:0/0:0)_TMS_47	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)[C@@H](O)C1O)O[Si](C)(C)C	standard polar	2025-10-24	2308.15
Gas Chromatography	PI(22:0/0:0)_TMS_48	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O	standard polar	2025-10-24	990.221
Gas Chromatography	PI(22:0/0:0)_TMS_49	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)[C@@H](O)C1O[Si](C)(C)C	standard polar	2025-10-24	3038.62
Gas Chromatography	PI(22:0/0:0)_TMS_50	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)[C@@H](O)C1O)O[Si](C)(C)C	standard polar	2025-10-24	720.711
Gas Chromatography	PI(22:0/0:0)_TMS_51	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O[Si](C)(C)C)C(O)C(O)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	standard polar	2025-10-24	2082.5
Gas Chromatography	PI(22:0/0:0)_TMS_52	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O[Si](C)(C)C)C(O)C(O)[C@@H](O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard polar	2025-10-24	2136.76
Gas Chromatography	PI(22:0/0:0)_TMS_53	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O[Si](C)(C)C)C(O)C(O)[C@@H](O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2570.13
Gas Chromatography	PI(22:0/0:0)_TMS_54	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O	standard polar	2025-10-24	2951.06
Gas Chromatography	PI(22:0/0:0)_TMS_55	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C1O[Si](C)(C)C	standard polar	2025-10-24	1732.09
Gas Chromatography	PI(22:0/0:0)_TMS_56	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)C1O)O[Si](C)(C)C	standard polar	2025-10-24	1633.23
Gas Chromatography	PI(22:0/0:0)_TMS_57	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	standard polar	2025-10-24	3981.39
Gas Chromatography	PI(22:0/0:0)_TMS_58	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O)C(O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard polar	2025-10-24	2581.25
Gas Chromatography	PI(22:0/0:0)_TMS_59	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O)C(O[Si](C)(C)C)C(O)[C@@H](O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1618.39
Gas Chromatography	PI(22:0/0:0)_TMS_60	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1C(O)C(O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C	standard polar	2025-10-24	1516.7
Gas Chromatography	PI(22:0/0:0)_TMS_61	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O)C(O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard polar	2025-10-24	167.378
Gas Chromatography	PI(22:0/0:0)_TMS_62	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O)C(O)C(O[Si](C)(C)C)[C@@H](O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	3708.49
Gas Chromatography	PI(22:0/0:0)_TMS_63	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1C(O)C(O)C(O)[C@@H](O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	640.093

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

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 PI(22:0/0:0) (MMDBc0033314)

MOL for #<Metabolite:0x00007f8b1ef3ba50>

3D MOL for #<Metabolite:0x00007f8b1ef3ba50>

3D SDF for #<Metabolite:0x00007f8b1ef3ba50>

3D-SDF for #<Metabolite:0x00007f8b1ef3ba50>

PDB for #<Metabolite:0x00007f8b1ef3ba50>

3D PDB for #<Metabolite:0x00007f8b1ef3ba50>

SMILES for #<Metabolite:0x00007f8b1ef3ba50>

INCHI for #<Metabolite:0x00007f8b1ef3ba50>

Structure for #<Metabolite:0x00007f8b1ef3ba50>

3D Structure for #<Metabolite:0x00007f8b1ef3ba50>