MiMeDB: Showing metabocard for PI(18:0/0:0) (MMDBc0033309)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:43:22 UTC

Update Date

2022-08-31 22:34:57 UTC

Metabolite ID

MMDBc0033309

Metabolite Identification

Common Name

PI(18:0/0:0)

Description

Lyso-PI(18:0/0:0) 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(18:0/0:0), in particular, consists of one octadecanoyl 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

PI(18:0/0:0)
  Mrv1652309201800072D          

 41 41  0  0  0  0            999 V2000
   -2.6339    0.3607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3441    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0543    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235   -0.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443   -0.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236    0.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241    0.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236    0.6438    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853    0.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236    1.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846    0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    1.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -0.1685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8092    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161   -0.1685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7898    1.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053    1.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630    1.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242    0.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4744    0.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7644    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7644    1.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4786    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1927    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9068    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6209    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3351    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0492    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7633    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4774    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1915    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9057    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6198    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3339    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0480    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7621    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4763    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1904    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9045    0.3563    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 23  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 16 15  1  1  0  0  0
 14 15  1  1  0  0  0
 13 18  1  0  0  0  0
  8 14  1  0  0  0  0
 15 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
  7  9  1  0  0  0  0
  1  5  1  6  0  0  0
  1  4  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END

PI(18:0/0:0)
  Mrv1652309201800072D          

 41 41  0  0  0  0            999 V2000
   -2.6339    0.3607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3441    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0543    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235   -0.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443   -0.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236    0.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241    0.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236    0.6438    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853    0.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236    1.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846    0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    1.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -0.1685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8092    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161   -0.1685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7898    1.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053    1.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630    1.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242    0.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4744    0.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7644    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7644    1.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4786    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1927    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9068    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6209    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3351    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0492    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7633    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4774    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1915    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9057    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6198    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3339    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0480    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7621    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4763    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1904    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9045    0.3563    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 23  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 16 15  1  1  0  0  0
 14 15  1  1  0  0  0
 13 18  1  0  0  0  0
  8 14  1  0  0  0  0
 15 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
  7  9  1  0  0  0  0
  1  5  1  6  0  0  0
  1  4  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033309

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20-,22?,23-,24?,25?,26?,27-/m1/s1

> <INCHI_KEY>
MXAFDFDAIFZFET-HULSJBAWSA-N

> <FORMULA>
C27H53O12P

> <MOLECULAR_WEIGHT>
600.6763

> <EXACT_MASS>
600.327463672

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
66.85514339709677

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.962139317666667

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.339055972873329

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8335386408406524

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040034470113856

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
146.1784

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-(octadecanoyloxy)propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-SEP-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PI(18:0/0:0)                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-SEP-18         0                                  
HETATM    1  C   UNK     0      -4.917   0.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.242   1.436   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.568   0.673   0.000  0.00  0.00           O+0
HETATM    4  H   UNK     0      -4.151  -0.652   0.000  0.00  0.00           H+0
HETATM    5  O   UNK     0      -5.683  -0.652   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.591   1.439   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.265   0.673   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.352   0.634   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      -0.044   1.202   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0      -0.719   0.031   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.044   2.598   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.505   1.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.072   1.885   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.808  -0.315   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.244   0.342   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.683  -0.315   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.941   1.885   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.593   1.488   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.236   2.282   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.398   2.342   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.379   0.241   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.219   1.562   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -8.894   1.436   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.894   2.876   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -10.227   0.665   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.560   1.436   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.893   0.665   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.226   1.436   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -15.559   0.665   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -16.892   1.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -18.225   0.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -19.558   1.436   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -20.891   0.665   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -22.224   1.436   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -23.557   0.665   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -24.890   1.436   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -26.223   0.665   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -27.556   1.436   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -28.889   0.665   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -30.222   1.436   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -31.555   0.665   0.000  0.00  0.00           C+0
CONECT    1    2    6    5    4                                             
CONECT    2    1    3                                                       
CONECT    3    2   23                                                       
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6    1    7                                                       
CONECT    7    6    9                                                       
CONECT    8    9   14                                                       
CONECT    9    8   10   11    7                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12   13   17   20                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15    8                                                  
CONECT   15   16   14   19                                                  
CONECT   16   17   15   21                                                  
CONECT   17   12   16   22                                                  
CONECT   18   13                                                            
CONECT   19   15                                                            
CONECT   20   12                                                            
CONECT   21   16                                                            
CONECT   22   17                                                            
CONECT   23    3   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   82    0
END

Synonyms

Value	Source
1-Stearoyl-glycero-3-phospho-(1'-myo-inositol)	SMPDB, HMDB
1-Stearoyl-lysophosphatidylinositol	SMPDB, HMDB
1-Stearoyl-GPI	SMPDB, HMDB
LysoPI(18:0/0:0)	SMPDB
LysoPI(18:0)	SMPDB, HMDB
LPI(18:0/0:0)	SMPDB, HMDB
LPI(18:0)	SMPDB, HMDB
Lysophosphatidylinositol(18:0/0:0)	SMPDB, HMDB
Lysophosphatidylinositol(18:0)	SMPDB, HMDB
PI(18:0/0:0)	SMPDB, HMDB
1-Stearoylglycerophosphoinositol	HMDB

Molecular Formula

C₂₇H₅₃O₁₂P

Average Mass

600.6763

Monoisotopic Mass

600.327463672

IUPAC Name

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

Traditional Name

(2R)-2-hydroxy-3-(octadecanoyloxy)propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O

InChI Identifier

InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20-,22?,23-,24?,25?,26?,27-/m1/s1

InChI Key

MXAFDFDAIFZFET-HULSJBAWSA-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 (LMGP06050004 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.053 g/L	ALOGPS
logP	3.11	ALOGPS
logP	2.96	ChemAxon
logS	-4.1	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	24	ChemAxon
Refractivity	146.18 m³·mol⁻¹	ChemAxon
Polarizability	66.86 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_4_29) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gc0-1598335000-f2449169fbf28c0b83af	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014l-2295010000-d5de5dc1330849608eea	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03xu-7951000000-b6983e1158e61c7282d2	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00ls-0091040000-e623e2247a792739f35f	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00o0-3191000000-ed2f6b35983b11eadf3d	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9030000000-94d3e340c4fd92ba35bb	2019-02-23	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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

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

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for PI(18:0/0:0) (MMDBc0033309)

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3D Structure for #<Metabolite:0x00007f46ec3093c0>