MiMeDB: Showing metabocard for Lyso-PI(0:0/16:0) (MMDBc0045158)

Microbial

Human

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 13:35:19 UTC

Update Date

2022-09-01 00:58:53 UTC

Metabolite ID

MMDBc0045158

Metabolite Identification

Common Name

Lyso-PI(0:0/16:0)

Description

Lyso-PI(0:0/16:0) is a lysophospholipid. The term 'lysophospholipid' (LPL) refers to any phospholipid that is missing one of its two O-acyl chains. Thus, LPLs have a free alcohol in either the sn-1 or sn-2 position.Lyso-PI(0:0/16:0), in particular, consists of one hexadecanoyl chain. The prefix 'lyso-' comes from the fact that lysophospholipids were originally found to be hemolytic however it is now used to refer generally to phospholipids missing an acyl chain. LPLs are usually the result of phospholipase A-type enzymatic activity on regular phospholipids such as phosphatidylcholine or phosphatidic acid, although they can also be generated by the acylation of glycerophospholipids or the phosphorylation of monoacylglycerols. Some LPLs serve important signaling functions such as lysophosphatidic acid. Lysophosphatidylinositol is an endogenous lysophospholipid and endocannabinoid neurotransmitter.

Structure

MOL SDF PDB SMILES InChI

Lyso-PI(0:0/16:0)
  Mrv1652307071619212D          

 38 38  0  0  1  0            999 V2000
   15.9230   -4.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6375   -3.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3519   -4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0664   -3.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7809   -4.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5549   -4.2262    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.2099   -4.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5574   -3.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5549   -5.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8455   -2.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1310   -2.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1310   -3.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8455   -4.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5599   -3.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5599   -2.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4165   -2.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8455   -1.7131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2744   -2.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2744   -4.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8455   -5.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3519   -5.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6676   -5.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6676   -6.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9535   -4.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2393   -5.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5252   -4.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8111   -5.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0970   -4.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3828   -5.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687   -4.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9546   -5.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2405   -4.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263   -5.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8122   -4.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0981   -5.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839   -4.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6698   -5.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557   -4.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 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
 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  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END

Lyso-PI(0:0/16:0)
  Mrv1652307071619212D          

 38 38  0  0  1  0            999 V2000
   15.9230   -4.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6375   -3.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3519   -4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0664   -3.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7809   -4.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5549   -4.2262    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.2099   -4.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5574   -3.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5549   -5.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8455   -2.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1310   -2.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1310   -3.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8455   -4.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5599   -3.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5599   -2.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4165   -2.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8455   -1.7131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2744   -2.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2744   -4.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8455   -5.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3519   -5.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6676   -5.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6676   -6.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9535   -4.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2393   -5.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5252   -4.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8111   -5.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0970   -4.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3828   -5.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687   -4.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9546   -5.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2405   -4.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263   -5.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8122   -4.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0981   -5.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839   -4.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6698   -5.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557   -4.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 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
 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  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0045158

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)36-18(16-26)17-35-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)

> <INCHI_KEY>
NUDRHGDMWNFXMD-UHFFFAOYSA-N

> <FORMULA>
C25H49O12P

> <MOLECULAR_WEIGHT>
572.629

> <EXACT_MASS>
572.296164016

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
61.982403618475885

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(hexadecanoyloxy)-3-hydroxypropoxy][(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphinic acid

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.0730019876666663

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.357913869612297

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8332597993427702

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983758126269989

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
136.97639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hexadecanoyloxy)-3-hydroxypropoxy((2,3,4,5,6-pentahydroxycyclohexyl)oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-JUL-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Lyso-PI(0:0/16:0)                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JUL-16         0                                  
HETATM    1  O   UNK     0      29.723  -7.937   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      31.057  -7.167   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.390  -7.937   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.724  -7.167   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      35.058  -7.937   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      36.503  -7.889   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      37.725  -7.937   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      36.507  -6.349   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      36.503  -9.429   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      40.778  -4.738   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      39.445  -5.508   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.445  -7.048   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.778  -7.818   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      42.112  -7.048   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      42.112  -5.508   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      38.111  -4.738   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      40.778  -3.198   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      43.446  -4.738   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      43.446  -7.818   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      40.778  -9.358   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      32.390  -9.477   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      31.113 -10.025   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      31.113 -11.465   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      29.780  -9.253   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.447 -10.025   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.114  -9.253   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.781 -10.025   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.448  -9.253   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.115 -10.025   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.782  -9.253   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.449 -10.025   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.116  -9.253   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.782 -10.025   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.449  -9.253   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.116 -10.025   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.783  -9.253   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.450 -10.025   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.117  -9.253   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6   12                                                       
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10   11   15   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12    7   11   13                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   19                                                  
CONECT   15   10   14   18                                                  
CONECT   16   11                                                            
CONECT   17   10                                                            
CONECT   18   15                                                            
CONECT   19   14                                                            
CONECT   20   13                                                            
CONECT   21    3   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   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                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   76    0
END

Synonyms

Not Available

Molecular Formula

C₂₅H₄₉O₁₂P

Average Mass

572.629

Monoisotopic Mass

572.296164016

IUPAC Name

[2-(hexadecanoyloxy)-3-hydroxypropoxy][(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphinic acid

Traditional Name

2-(hexadecanoyloxy)-3-hydroxypropoxy((2,3,4,5,6-pentahydroxycyclohexyl)oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)36-18(16-26)17-35-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)

InChI Key

NUDRHGDMWNFXMD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-acyl-sn-glycerol-3-phosphoinositols. These are glycerophosphoinositols where the glycerol is acylated only at position O-2 with a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoinositols

Direct Parent

2-acyl-sn-glycerol-3-phosphoinositols

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.26 g/L	ALOGPS
logP	2.25	ALOGPS
logP	2.07	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	1.83	ChemAxon
pKa (Strongest Basic)	-3	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	22	ChemAxon
Refractivity	136.98 m³·mol⁻¹	ChemAxon
Polarizability	61.98 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_1_4) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0c09-2589280000-655fde0d17e62bb16380	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0909-3295010000-f4e9a131efd2acc0da6b	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01r5-7921000000-c90d844dce3bb6725caa	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0603-0095080000-674a25a1bbe5f954dfbb	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-6292030000-a65ea11ac5eb7ea4deea	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9130000000-6c93f8154ffb8505fc5a	2019-02-23	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	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	496.6
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	136.1
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	575.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	612.1
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	515.2
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	173.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (retained)	2025-10-24	2472.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	583.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	284.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	310.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	54.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	180.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	154.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	174.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-24	293.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	254.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	394.5
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1303.5
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	1033.5

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_1	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O	standard non polar	2025-10-24	1411.79
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_2	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O[Si](C)(C)C	standard non polar	2025-10-24	2540.55
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_3	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O)C(O)C(O[Si](C)(C)C)C1O	standard non polar	2025-10-24	2099.18
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_4	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O)C(O[Si](C)(C)C)C(O)C1O	standard non polar	2025-10-24	2024.93
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_5	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O)C(O)C(O)C(O)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	1905.09
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_6	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O[Si](C)(C)C	standard non polar	2025-10-24	2552.55
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_7	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O)C(O)C(O)C(O[Si](C)(C)C)C1O	standard non polar	2025-10-24	2066.5
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_8	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O)C(O)C(O[Si](C)(C)C)C(O)C1O	standard non polar	2025-10-24	3086.48
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_9	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(OC1C(O)C(O)C(O)C(O)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	1731.08
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_10	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O[Si](C)(C)C)C(O)C(O)C(O)C1O[Si](C)(C)C	standard non polar	2025-10-24	2149.44
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_11	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	standard non polar	2025-10-24	1587.29
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_12	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	standard non polar	2025-10-24	1224.58
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_13	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	standard non polar	2025-10-24	2472.48
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_14	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O)C(O)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1438.38
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_15	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	standard non polar	2025-10-24	2834.55
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_16	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	standard non polar	2025-10-24	1515.5
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_17	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O)C(O)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	888.498
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_18	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O)C(O)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	2290.64
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_19	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O[Si](C)(C)C)C(O)C(O)C(O)C1O[Si](C)(C)C	standard non polar	2025-10-24	1897.34
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_20	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O)C(O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	standard non polar	2025-10-24	2308.09
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_21	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O)C(O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	standard non polar	2025-10-24	2909.85
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_22	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O)C(O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	standard non polar	2025-10-24	2564.59
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_23	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(OC1C(O)C(O)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2081.5
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_24	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	standard non polar	2025-10-24	516.813
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_25	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	standard non polar	2025-10-24	1744.89
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_26	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(OC1C(O)C(O)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	385.766
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_27	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(OC1C(O)C(O)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	2805.4
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_28	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O[Si](C)(C)C)C(O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	standard non polar	2025-10-24	2363.93
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_29	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	standard non polar	2025-10-24	338.934
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_30	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O[Si](C)(C)C)C(O)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2463.62
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_31	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	standard non polar	2025-10-24	1983.68
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_32	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	standard non polar	2025-10-24	300.413
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_33	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O)C(O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2021.82
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_34	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	standard non polar	2025-10-24	1401.4
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_35	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O)C(O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1589.29
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_36	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O)C(O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2027.48
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_37	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	standard non polar	2025-10-24	3663.87
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_38	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	879.074
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_39	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	3607.38
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_40	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O[Si](C)(C)C)C(O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	standard non polar	2025-10-24	2416.79
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_41	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	standard non polar	2025-10-24	1603.99
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_42	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(OC1C(O[Si](C)(C)C)C(O)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1670.36
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_43	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	standard non polar	2025-10-24	2204.49
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_44	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	standard non polar	2025-10-24	1348.83
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_45	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(OC1C(O)C(O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1578.0
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_46	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	standard non polar	2025-10-24	1400.14
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_47	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(OC1C(O)C(O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2910.64
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_48	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(OC1C(O)C(O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2162.76
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_49	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	standard non polar	2025-10-24	2272.28
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_50	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(OC1C(O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	2847.68
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_51	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(OC1C(O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	1598.74
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_52	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	standard non polar	2025-10-24	3060.5
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_53	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	standard non polar	2025-10-24	1773.86
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_54	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O[Si](C)(C)C)C(O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2377.27
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_55	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1888.15
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_56	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	standard non polar	2025-10-24	1801.96
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_57	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2505.69
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_58	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2236.46
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_59	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1211.1
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_60	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard non polar	2025-10-24	1881.08
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_1	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O	standard polar	2025-10-24	1787.3
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_2	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O[Si](C)(C)C	standard polar	2025-10-24	1756.31
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_3	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O)C(O)C(O[Si](C)(C)C)C1O	standard polar	2025-10-24	2152.92
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_4	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O)C(O[Si](C)(C)C)C(O)C1O	standard polar	2025-10-24	1943.65
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_5	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O)C(O)C(O)C(O)C1O)O[Si](C)(C)C	standard polar	2025-10-24	3015.42
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_6	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O[Si](C)(C)C	standard polar	2025-10-24	2774.8
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_7	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O)C(O)C(O)C(O[Si](C)(C)C)C1O	standard polar	2025-10-24	2459.09
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_8	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O)C(O)C(O[Si](C)(C)C)C(O)C1O	standard polar	2025-10-24	2513.55
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_9	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(OC1C(O)C(O)C(O)C(O)C1O)O[Si](C)(C)C	standard polar	2025-10-24	1828.32
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_10	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O[Si](C)(C)C)C(O)C(O)C(O)C1O[Si](C)(C)C	standard polar	2025-10-24	1932.52
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_11	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	standard polar	2025-10-24	2726.16
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_12	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	standard polar	2025-10-24	1790.02
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_13	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	standard polar	2025-10-24	2066.7
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_14	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O)C(O)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2794.09
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_15	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	standard polar	2025-10-24	2371.54
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_16	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	standard polar	2025-10-24	2536.74
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_17	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O)C(O)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard polar	2025-10-24	3042.61
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_18	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O)C(O)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	standard polar	2025-10-24	2369.36
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_19	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O[Si](C)(C)C)C(O)C(O)C(O)C1O[Si](C)(C)C	standard polar	2025-10-24	1006.09
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_20	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O)C(O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	standard polar	2025-10-24	1861.25
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_21	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O)C(O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	standard polar	2025-10-24	1922.72
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_22	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O)C(O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	standard polar	2025-10-24	3391.75
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_23	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(OC1C(O)C(O)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1279.98
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_24	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	standard polar	2025-10-24	2632.48
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_25	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	standard polar	2025-10-24	967.213
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_26	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(OC1C(O)C(O)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard polar	2025-10-24	1350.74
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_27	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(OC1C(O)C(O)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	standard polar	2025-10-24	2633.14
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_28	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O[Si](C)(C)C)C(O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	standard polar	2025-10-24	913.813
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_29	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	standard polar	2025-10-24	2015.67
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_30	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O[Si](C)(C)C)C(O)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	3262.84
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_31	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	standard polar	2025-10-24	959.741
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_32	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	standard polar	2025-10-24	557.522
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_33	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O)C(O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2664.64
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_34	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	standard polar	2025-10-24	1877.25
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_35	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O)C(O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2908.7
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_36	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O)C(O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2170.98
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_37	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	standard polar	2025-10-24	2248.38
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_38	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard polar	2025-10-24	3375.09
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_39	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard polar	2025-10-24	2347.86
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_40	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O[Si](C)(C)C)C(O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	standard polar	2025-10-24	2865.73
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_41	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	standard polar	2025-10-24	2100.17
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_42	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(OC1C(O[Si](C)(C)C)C(O)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2172.99
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_43	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	standard polar	2025-10-24	964.334
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_44	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	standard polar	2025-10-24	3592.2
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_45	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(OC1C(O)C(O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2467.16
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_46	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	standard polar	2025-10-24	1382.36
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_47	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(OC1C(O)C(O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1956.79
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_48	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(OC1C(O)C(O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2264.65
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_49	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(O)OC1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	standard polar	2025-10-24	4062.75
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_50	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(OC1C(O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard polar	2025-10-24	1401.45
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_51	CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)COP(=O)(OC1C(O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard polar	2025-10-24	562.489
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_52	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	standard polar	2025-10-24	1130.6
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_53	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	standard polar	2025-10-24	1485.04
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_54	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O[Si](C)(C)C)C(O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1376.67
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_55	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	982.089
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_56	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	standard polar	2025-10-24	3380.28
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_57	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2884.72
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_58	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1552.97
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_59	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	3629.68
Gas Chromatography	Lyso-PI(0:0/16:0)_TMS_60	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(OC1C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	standard polar	2025-10-24	1401.95

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

Rattray JB, Schibeci A, Kidby DK: Lipids of yeasts. Bacteriol Rev. 1975 Sep;39(3):197-231. doi: 10.1128/br.39.3.197-231.1975. [PubMed:240350 ]

Showing metabocard for Lyso-PI(0:0/16:0) (MMDBc0045158)

MOL for #<Metabolite:0x00007f9ad96a9ca0>

3D MOL for #<Metabolite:0x00007f9ad96a9ca0>

3D SDF for #<Metabolite:0x00007f9ad96a9ca0>

3D-SDF for #<Metabolite:0x00007f9ad96a9ca0>

PDB for #<Metabolite:0x00007f9ad96a9ca0>

3D PDB for #<Metabolite:0x00007f9ad96a9ca0>

SMILES for #<Metabolite:0x00007f9ad96a9ca0>

INCHI for #<Metabolite:0x00007f9ad96a9ca0>

Structure for #<Metabolite:0x00007f9ad96a9ca0>

3D Structure for #<Metabolite:0x00007f9ad96a9ca0>