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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:09:37 UTC

Update Date

2021-09-26 22:59:10 UTC

HMDB ID

HMDB0248716

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Atrinositol

Description

Atrinositol, also known as PP-56, belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. Based on a literature review very few articles have been published on Atrinositol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Atrinositol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Atrinositol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0248716
     RDKit          3D
Atrinositol
 39 39  0  0  0  0  0  0  0  0999 V2000
   -3.8886   -1.8107    1.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467   -0.5246    0.8938 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1020    0.4834   -0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    0.2304    2.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -0.9162    0.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672    0.1245   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -0.1773   -2.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330   -0.8474   -2.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172   -0.9558   -2.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664   -2.2948   -2.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562   -0.9764   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079   -0.1635   -1.9684 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015   -0.5326   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.5893    0.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732   -1.8578    1.9831 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6931   -3.3314    2.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -1.4666    1.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578   -0.9392    3.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380    0.6333   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270    1.6266   -0.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962    3.0590    0.0202 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.8020    4.2050   -0.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    3.0671    0.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151    3.2676    1.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463    1.4414    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487    0.8078    2.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920    0.9788   -0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036    0.8104   -2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375   -1.7048   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754   -0.5995   -3.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766   -2.7982   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158   -2.0014   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -0.6750   -2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -0.1810    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -1.1695    2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -1.5253    4.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    1.0211    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036    4.0370    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955    3.2450    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 19  6  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 23 38  1  0
 24 39  1  0
M  END

  Mrv1652309112104092D          

 24 24  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  2 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248716

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(OP(O)(O)=O)C(OP(O)(O)=O)C(OP(O)(O)=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)

> <INCHI_KEY>
GKDKOMAJZATYAY-UHFFFAOYSA-N

> <FORMULA>
C6H15O15P3

> <MOLECULAR_WEIGHT>
420.092

> <EXACT_MASS>
419.962380777

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.431600097423402

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[2,3,4-trihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-4.152707746

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
0.9123746291583115

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3988758782441364

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6679524393835328

> <JCHEM_POLAR_SURFACE_AREA>
260.96999999999997

> <JCHEM_REFRACTIVITY>
68.3937

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2,3,4-trihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248716
     RDKit          3D
Atrinositol
 39 39  0  0  0  0  0  0  0  0999 V2000
   -3.8886   -1.8107    1.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467   -0.5246    0.8938 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1020    0.4834   -0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    0.2304    2.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -0.9162    0.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672    0.1245   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -0.1773   -2.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330   -0.8474   -2.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172   -0.9558   -2.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664   -2.2948   -2.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562   -0.9764   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079   -0.1635   -1.9684 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015   -0.5326   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.5893    0.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732   -1.8578    1.9831 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6931   -3.3314    2.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -1.4666    1.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578   -0.9392    3.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380    0.6333   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270    1.6266   -0.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962    3.0590    0.0202 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.8020    4.2050   -0.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    3.0671    0.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151    3.2676    1.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463    1.4414    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487    0.8078    2.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920    0.9788   -0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036    0.8104   -2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375   -1.7048   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754   -0.5995   -3.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766   -2.7982   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158   -2.0014   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -0.6750   -2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -0.1810    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -1.1695    2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -1.5253    4.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    1.0211    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036    4.0370    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955    3.2450    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 19  6  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 23 38  1  0
 24 39  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      -2.667   0.000   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.437  -1.334   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.897   1.334   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0      -0.000  -3.080   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      -0.770  -1.746   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.770  -4.414   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0       5.335  -0.000   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.105  -1.334   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.565   1.334   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    6   24                                                  
CONECT    2    1    3   23                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    4   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18    3   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23    2                                                            
CONECT   24    1                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0248716
HETATM    1  O1  UNL     1      -3.889  -1.811   1.156  1.00  0.00           O  
HETATM    2  P1  UNL     1      -3.147  -0.525   0.894  1.00  0.00           P  
HETATM    3  O2  UNL     1      -4.102   0.483  -0.035  1.00  0.00           O  
HETATM    4  O3  UNL     1      -2.894   0.230   2.397  1.00  0.00           O  
HETATM    5  O4  UNL     1      -1.686  -0.916   0.151  1.00  0.00           O  
HETATM    6  C1  UNL     1      -1.167   0.124  -0.590  1.00  0.00           C  
HETATM    7  C2  UNL     1      -0.977  -0.177  -2.036  1.00  0.00           C  
HETATM    8  O5  UNL     1      -2.133  -0.847  -2.487  1.00  0.00           O  
HETATM    9  C3  UNL     1       0.217  -0.956  -2.397  1.00  0.00           C  
HETATM   10  O6  UNL     1      -0.166  -2.295  -2.666  1.00  0.00           O  
HETATM   11  C4  UNL     1       1.356  -0.976  -1.480  1.00  0.00           C  
HETATM   12  O7  UNL     1       2.408  -0.164  -1.968  1.00  0.00           O  
HETATM   13  C5  UNL     1       1.101  -0.533  -0.068  1.00  0.00           C  
HETATM   14  O8  UNL     1       0.626  -1.589   0.696  1.00  0.00           O  
HETATM   15  P2  UNL     1       1.673  -1.858   1.983  1.00  0.00           P  
HETATM   16  O9  UNL     1       1.693  -3.331   2.381  1.00  0.00           O  
HETATM   17  O10 UNL     1       3.276  -1.467   1.571  1.00  0.00           O  
HETATM   18  O11 UNL     1       1.258  -0.939   3.339  1.00  0.00           O  
HETATM   19  C6  UNL     1       0.138   0.633  -0.017  1.00  0.00           C  
HETATM   20  O12 UNL     1       0.627   1.627  -0.838  1.00  0.00           O  
HETATM   21  P3  UNL     1       0.896   3.059   0.020  1.00  0.00           P  
HETATM   22  O13 UNL     1       0.802   4.205  -0.958  1.00  0.00           O  
HETATM   23  O14 UNL     1       2.432   3.067   0.736  1.00  0.00           O  
HETATM   24  O15 UNL     1      -0.315   3.268   1.189  1.00  0.00           O  
HETATM   25  H1  UNL     1      -3.946   1.441   0.110  1.00  0.00           H  
HETATM   26  H2  UNL     1      -3.649   0.808   2.603  1.00  0.00           H  
HETATM   27  H3  UNL     1      -1.892   0.979  -0.489  1.00  0.00           H  
HETATM   28  H4  UNL     1      -1.004   0.810  -2.587  1.00  0.00           H  
HETATM   29  H5  UNL     1      -2.237  -1.705  -1.996  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.575  -0.600  -3.409  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.177  -2.798  -1.813  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.816  -2.001  -1.409  1.00  0.00           H  
HETATM   33  H9  UNL     1       2.850  -0.675  -2.714  1.00  0.00           H  
HETATM   34  H10 UNL     1       2.037  -0.181   0.406  1.00  0.00           H  
HETATM   35  H11 UNL     1       3.734  -1.170   2.372  1.00  0.00           H  
HETATM   36  H12 UNL     1       1.021  -1.525   4.084  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.045   1.021   0.993  1.00  0.00           H  
HETATM   38  H14 UNL     1       2.704   4.037   0.801  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.096   3.245   2.075  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   25
CONECT    4   26
CONECT    5    6
CONECT    6    7   19   27
CONECT    7    8    9   28
CONECT    8   29
CONECT    9   10   11   30
CONECT   10   31
CONECT   11   12   13   32
CONECT   12   33
CONECT   13   14   19   34
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   17   35
CONECT   18   36
CONECT   19   20   37
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   23   38
CONECT   24   39
END

HMDB0248716
     RDKit          3D
Atrinositol
 39 39  0  0  0  0  0  0  0  0999 V2000
   -3.8886   -1.8107    1.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467   -0.5246    0.8938 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1020    0.4834   -0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    0.2304    2.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -0.9162    0.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672    0.1245   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -0.1773   -2.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330   -0.8474   -2.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172   -0.9558   -2.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664   -2.2948   -2.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562   -0.9764   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079   -0.1635   -1.9684 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015   -0.5326   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.5893    0.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732   -1.8578    1.9831 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6931   -3.3314    2.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -1.4666    1.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578   -0.9392    3.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380    0.6333   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270    1.6266   -0.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962    3.0590    0.0202 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.8020    4.2050   -0.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    3.0671    0.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151    3.2676    1.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463    1.4414    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487    0.8078    2.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920    0.9788   -0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036    0.8104   -2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375   -1.7048   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754   -0.5995   -3.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766   -2.7982   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158   -2.0014   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -0.6750   -2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -0.1810    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -1.1695    2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -1.5253    4.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    1.0211    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036    4.0370    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955    3.2450    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 19  6  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 23 38  1  0
 24 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
a-Trinositol	HMDB
Α-trinositol	HMDB
Inositol 1,2,6-triphosphate	HMDB
Myo-inositol 1,2,6-triphosphate	HMDB
PP-56	HMDB
Atrinositol	MeSH

Chemical Formula

C₆H₁₅O₁₅P₃

Average Molecular Weight

420.092

Monoisotopic Molecular Weight

419.962380777

IUPAC Name

{[2,3,4-trihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid

Traditional Name

[2,3,4-trihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OP(O)(O)=O)C(OP(O)(O)=O)C(OP(O)(O)=O)C1O

InChI Identifier

InChI=1S/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)

InChI Key

GKDKOMAJZATYAY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Inositol phosphates

Alternative Parents

Substituents

Inositol phosphate
Monoalkyl phosphate
Cyclohexanol
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Secondary alcohol
Polyol
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.84	ALOGPS
logP	-4.2	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	0.4	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-6	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	260.97 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	68.39 m³·mol⁻¹	ChemAxon
Polarizability	29.43 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	156.025	30932474
DeepCCS	[M-H]-	153.29	30932474
DeepCCS	[M-2H]-	188.342	30932474
DeepCCS	[M+Na]+	164.007	30932474
AllCCS	[M+H]+	183.3	32859911
AllCCS	[M+H-H2O]+	180.9	32859911
AllCCS	[M+NH4]+	185.5	32859911
AllCCS	[M+Na]+	186.1	32859911
AllCCS	[M-H]-	167.8	32859911
AllCCS	[M+Na-2H]-	167.8	32859911
AllCCS	[M+HCOO]-	167.8	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Atrinositol,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O	3422.4	Semi standard non polar	33892256
Atrinositol,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O	3088.9	Standard non polar	33892256
Atrinositol,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O	5516.4	Standard polar	33892256
Atrinositol,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O	3420.9	Semi standard non polar	33892256
Atrinositol,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O	3102.9	Standard non polar	33892256
Atrinositol,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O	5518.6	Standard polar	33892256
Atrinositol,2TMS,isomer #7	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O[Si](C)(C)C	3401.6	Semi standard non polar	33892256
Atrinositol,2TMS,isomer #7	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O[Si](C)(C)C	3238.3	Standard non polar	33892256
Atrinositol,2TMS,isomer #7	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O[Si](C)(C)C	4922.8	Standard polar	33892256
Atrinositol,2TMS,isomer #9	C[Si](C)(C)OP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O	3391.7	Semi standard non polar	33892256
Atrinositol,2TMS,isomer #9	C[Si](C)(C)OP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O	3319.5	Standard non polar	33892256
Atrinositol,2TMS,isomer #9	C[Si](C)(C)OP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O	4827.0	Standard polar	33892256
Atrinositol,3TMS,isomer #14	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O	3325.7	Semi standard non polar	33892256
Atrinositol,3TMS,isomer #14	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O	3359.4	Standard non polar	33892256
Atrinositol,3TMS,isomer #14	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O	4553.0	Standard polar	33892256
Atrinositol,4TMS,isomer #1	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3327.6	Semi standard non polar	33892256
Atrinositol,4TMS,isomer #1	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3236.5	Standard non polar	33892256
Atrinositol,4TMS,isomer #1	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	4351.7	Standard polar	33892256
Atrinositol,4TMS,isomer #10	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O	3266.5	Semi standard non polar	33892256
Atrinositol,4TMS,isomer #10	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O	3419.2	Standard non polar	33892256
Atrinositol,4TMS,isomer #10	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O	4356.4	Standard polar	33892256
Atrinositol,4TMS,isomer #11	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O	3251.2	Semi standard non polar	33892256
Atrinositol,4TMS,isomer #11	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O	3417.1	Standard non polar	33892256
Atrinositol,4TMS,isomer #11	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O	4331.8	Standard polar	33892256
Atrinositol,4TMS,isomer #12	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	3247.7	Semi standard non polar	33892256
Atrinositol,4TMS,isomer #12	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	3413.3	Standard non polar	33892256
Atrinositol,4TMS,isomer #12	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	4332.5	Standard polar	33892256
Atrinositol,4TMS,isomer #13	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O)O	3257.3	Semi standard non polar	33892256
Atrinositol,4TMS,isomer #13	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O)O	3314.2	Standard non polar	33892256
Atrinositol,4TMS,isomer #13	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O)O	4337.1	Standard polar	33892256
Atrinositol,4TMS,isomer #14	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O	3275.9	Semi standard non polar	33892256
Atrinositol,4TMS,isomer #14	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O	3320.2	Standard non polar	33892256
Atrinositol,4TMS,isomer #14	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O	4357.2	Standard polar	33892256
Atrinositol,4TMS,isomer #15	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O)O[Si](C)(C)C	3280.2	Semi standard non polar	33892256
Atrinositol,4TMS,isomer #15	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O)O[Si](C)(C)C	3322.2	Standard non polar	33892256
Atrinositol,4TMS,isomer #15	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O)O[Si](C)(C)C	4358.9	Standard polar	33892256
Atrinositol,4TMS,isomer #16	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O	3249.4	Semi standard non polar	33892256
Atrinositol,4TMS,isomer #16	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O	3308.6	Standard non polar	33892256
Atrinositol,4TMS,isomer #16	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O	4331.4	Standard polar	33892256
Atrinositol,4TMS,isomer #17	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O	3237.2	Semi standard non polar	33892256
Atrinositol,4TMS,isomer #17	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O	3439.3	Standard non polar	33892256
Atrinositol,4TMS,isomer #17	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O	4311.3	Standard polar	33892256
Atrinositol,4TMS,isomer #18	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O)O[Si](C)(C)C	3240.8	Semi standard non polar	33892256
Atrinositol,4TMS,isomer #18	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O)O[Si](C)(C)C	3438.7	Standard non polar	33892256
Atrinositol,4TMS,isomer #18	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O)O[Si](C)(C)C	4311.1	Standard polar	33892256
Atrinositol,4TMS,isomer #19	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O	3236.1	Semi standard non polar	33892256
Atrinositol,4TMS,isomer #19	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O	3437.1	Standard non polar	33892256
Atrinositol,4TMS,isomer #19	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O	4310.1	Standard polar	33892256
Atrinositol,4TMS,isomer #2	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	3328.0	Semi standard non polar	33892256
Atrinositol,4TMS,isomer #2	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	3236.4	Standard non polar	33892256
Atrinositol,4TMS,isomer #2	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	4351.5	Standard polar	33892256
Atrinositol,4TMS,isomer #20	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	3246.9	Semi standard non polar	33892256
Atrinositol,4TMS,isomer #20	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	3439.2	Standard non polar	33892256
Atrinositol,4TMS,isomer #20	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	4334.9	Standard polar	33892256
Atrinositol,4TMS,isomer #21	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3242.2	Semi standard non polar	33892256
Atrinositol,4TMS,isomer #21	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3437.5	Standard non polar	33892256
Atrinositol,4TMS,isomer #21	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4309.6	Standard polar	33892256
Atrinositol,4TMS,isomer #22	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	3241.9	Semi standard non polar	33892256
Atrinositol,4TMS,isomer #22	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	3435.3	Standard non polar	33892256
Atrinositol,4TMS,isomer #22	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	4309.3	Standard polar	33892256
Atrinositol,4TMS,isomer #23	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3244.8	Semi standard non polar	33892256
Atrinositol,4TMS,isomer #23	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3435.6	Standard non polar	33892256
Atrinositol,4TMS,isomer #23	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4309.1	Standard polar	33892256
Atrinositol,4TMS,isomer #24	C[Si](C)(C)OP(=O)(OC1C(O)C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O)O[Si](C)(C)C	3198.1	Semi standard non polar	33892256
Atrinositol,4TMS,isomer #24	C[Si](C)(C)OP(=O)(OC1C(O)C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O)O[Si](C)(C)C	3502.5	Standard non polar	33892256
Atrinositol,4TMS,isomer #24	C[Si](C)(C)OP(=O)(OC1C(O)C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O)O[Si](C)(C)C	4255.8	Standard polar	33892256
Atrinositol,4TMS,isomer #25	C[Si](C)(C)OP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	3211.5	Semi standard non polar	33892256
Atrinositol,4TMS,isomer #25	C[Si](C)(C)OP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	3492.7	Standard non polar	33892256
Atrinositol,4TMS,isomer #25	C[Si](C)(C)OP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	4279.6	Standard polar	33892256
Atrinositol,4TMS,isomer #26	C[Si](C)(C)OP(=O)(OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3206.1	Semi standard non polar	33892256
Atrinositol,4TMS,isomer #26	C[Si](C)(C)OP(=O)(OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3504.2	Standard non polar	33892256
Atrinositol,4TMS,isomer #26	C[Si](C)(C)OP(=O)(OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4255.2	Standard polar	33892256
Atrinositol,4TMS,isomer #27	C[Si](C)(C)OP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3217.1	Semi standard non polar	33892256
Atrinositol,4TMS,isomer #27	C[Si](C)(C)OP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3493.1	Standard non polar	33892256
Atrinositol,4TMS,isomer #27	C[Si](C)(C)OP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4279.1	Standard polar	33892256
Atrinositol,4TMS,isomer #3	C[Si](C)(C)OC1C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C	3264.1	Semi standard non polar	33892256
Atrinositol,4TMS,isomer #3	C[Si](C)(C)OC1C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C	3328.1	Standard non polar	33892256
Atrinositol,4TMS,isomer #3	C[Si](C)(C)OC1C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C	4338.1	Standard polar	33892256
Atrinositol,4TMS,isomer #4	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	3284.4	Semi standard non polar	33892256
Atrinositol,4TMS,isomer #4	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	3338.5	Standard non polar	33892256
Atrinositol,4TMS,isomer #4	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	4358.7	Standard polar	33892256
Atrinositol,4TMS,isomer #5	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3283.6	Semi standard non polar	33892256
Atrinositol,4TMS,isomer #5	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3334.0	Standard non polar	33892256
Atrinositol,4TMS,isomer #5	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	4356.9	Standard polar	33892256
Atrinositol,4TMS,isomer #6	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	3266.6	Semi standard non polar	33892256
Atrinositol,4TMS,isomer #6	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	3331.4	Standard non polar	33892256
Atrinositol,4TMS,isomer #6	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	4336.8	Standard polar	33892256
Atrinositol,4TMS,isomer #7	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3288.4	Semi standard non polar	33892256
Atrinositol,4TMS,isomer #7	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3335.3	Standard non polar	33892256
Atrinositol,4TMS,isomer #7	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	4356.8	Standard polar	33892256
Atrinositol,4TMS,isomer #8	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3264.8	Semi standard non polar	33892256
Atrinositol,4TMS,isomer #8	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3325.0	Standard non polar	33892256
Atrinositol,4TMS,isomer #8	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	4329.4	Standard polar	33892256
Atrinositol,4TMS,isomer #9	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	3241.5	Semi standard non polar	33892256
Atrinositol,4TMS,isomer #9	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	3411.8	Standard non polar	33892256
Atrinositol,4TMS,isomer #9	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	4332.5	Standard polar	33892256
Atrinositol,5TMS,isomer #1	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3219.8	Semi standard non polar	33892256
Atrinositol,5TMS,isomer #1	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3264.5	Standard non polar	33892256
Atrinositol,5TMS,isomer #1	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	4117.7	Standard polar	33892256
Atrinositol,5TMS,isomer #10	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3173.0	Semi standard non polar	33892256
Atrinositol,5TMS,isomer #10	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3366.7	Standard non polar	33892256
Atrinositol,5TMS,isomer #10	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	4117.2	Standard polar	33892256
Atrinositol,5TMS,isomer #11	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3170.7	Semi standard non polar	33892256
Atrinositol,5TMS,isomer #11	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3363.7	Standard non polar	33892256
Atrinositol,5TMS,isomer #11	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	4111.3	Standard polar	33892256
Atrinositol,5TMS,isomer #12	C[Si](C)(C)OC1C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	3174.6	Semi standard non polar	33892256
Atrinositol,5TMS,isomer #12	C[Si](C)(C)OC1C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	3437.0	Standard non polar	33892256
Atrinositol,5TMS,isomer #12	C[Si](C)(C)OC1C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	4113.0	Standard polar	33892256
Atrinositol,5TMS,isomer #13	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	3183.1	Semi standard non polar	33892256
Atrinositol,5TMS,isomer #13	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	3433.7	Standard non polar	33892256
Atrinositol,5TMS,isomer #13	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	4137.1	Standard polar	33892256
Atrinositol,5TMS,isomer #14	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O	3189.9	Semi standard non polar	33892256
Atrinositol,5TMS,isomer #14	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O	3435.9	Standard non polar	33892256
Atrinositol,5TMS,isomer #14	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O	4136.9	Standard polar	33892256
Atrinositol,5TMS,isomer #15	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	3189.4	Semi standard non polar	33892256
Atrinositol,5TMS,isomer #15	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	3441.0	Standard non polar	33892256
Atrinositol,5TMS,isomer #15	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	4113.5	Standard polar	33892256
Atrinositol,5TMS,isomer #16	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O	3167.0	Semi standard non polar	33892256
Atrinositol,5TMS,isomer #16	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O	3349.1	Standard non polar	33892256
Atrinositol,5TMS,isomer #16	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O	4116.7	Standard polar	33892256
Atrinositol,5TMS,isomer #17	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O)O[Si](C)(C)C	3167.0	Semi standard non polar	33892256
Atrinositol,5TMS,isomer #17	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O)O[Si](C)(C)C	3351.8	Standard non polar	33892256
Atrinositol,5TMS,isomer #17	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O)O[Si](C)(C)C	4118.6	Standard polar	33892256
Atrinositol,5TMS,isomer #18	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O	3162.4	Semi standard non polar	33892256
Atrinositol,5TMS,isomer #18	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O	3345.8	Standard non polar	33892256
Atrinositol,5TMS,isomer #18	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O	4112.5	Standard polar	33892256
Atrinositol,5TMS,isomer #19	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	3170.6	Semi standard non polar	33892256
Atrinositol,5TMS,isomer #19	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	3355.9	Standard non polar	33892256
Atrinositol,5TMS,isomer #19	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	4140.7	Standard polar	33892256
Atrinositol,5TMS,isomer #2	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3219.9	Semi standard non polar	33892256
Atrinositol,5TMS,isomer #2	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3263.6	Standard non polar	33892256
Atrinositol,5TMS,isomer #2	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	4117.7	Standard polar	33892256
Atrinositol,5TMS,isomer #20	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O	3152.2	Semi standard non polar	33892256
Atrinositol,5TMS,isomer #20	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O	3461.5	Standard non polar	33892256
Atrinositol,5TMS,isomer #20	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O	4084.1	Standard polar	33892256
Atrinositol,5TMS,isomer #21	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	3138.0	Semi standard non polar	33892256
Atrinositol,5TMS,isomer #21	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	3456.3	Standard non polar	33892256
Atrinositol,5TMS,isomer #21	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	4109.4	Standard polar	33892256
Atrinositol,5TMS,isomer #22	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3154.5	Semi standard non polar	33892256
Atrinositol,5TMS,isomer #22	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3460.9	Standard non polar	33892256
Atrinositol,5TMS,isomer #22	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4083.4	Standard polar	33892256
Atrinositol,5TMS,isomer #23	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	3141.4	Semi standard non polar	33892256
Atrinositol,5TMS,isomer #23	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	3453.1	Standard non polar	33892256
Atrinositol,5TMS,isomer #23	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	4108.6	Standard polar	33892256
Atrinositol,5TMS,isomer #24	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3146.5	Semi standard non polar	33892256
Atrinositol,5TMS,isomer #24	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3454.1	Standard non polar	33892256
Atrinositol,5TMS,isomer #24	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4108.1	Standard polar	33892256
Atrinositol,5TMS,isomer #25	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3162.2	Semi standard non polar	33892256
Atrinositol,5TMS,isomer #25	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3456.3	Standard non polar	33892256
Atrinositol,5TMS,isomer #25	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4082.0	Standard polar	33892256
Atrinositol,5TMS,isomer #26	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C(O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3147.1	Semi standard non polar	33892256
Atrinositol,5TMS,isomer #26	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C(O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3546.7	Standard non polar	33892256
Atrinositol,5TMS,isomer #26	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C(O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4077.3	Standard polar	33892256
Atrinositol,5TMS,isomer #27	C[Si](C)(C)OP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3153.3	Semi standard non polar	33892256
Atrinositol,5TMS,isomer #27	C[Si](C)(C)OP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3548.3	Standard non polar	33892256
Atrinositol,5TMS,isomer #27	C[Si](C)(C)OP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4076.8	Standard polar	33892256
Atrinositol,5TMS,isomer #3	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3192.3	Semi standard non polar	33892256
Atrinositol,5TMS,isomer #3	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3253.8	Standard non polar	33892256
Atrinositol,5TMS,isomer #3	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	4090.1	Standard polar	33892256
Atrinositol,5TMS,isomer #4	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	3196.0	Semi standard non polar	33892256
Atrinositol,5TMS,isomer #4	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	3252.3	Standard non polar	33892256
Atrinositol,5TMS,isomer #4	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	4091.3	Standard polar	33892256
Atrinositol,5TMS,isomer #5	C[Si](C)(C)OC1C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	3163.0	Semi standard non polar	33892256
Atrinositol,5TMS,isomer #5	C[Si](C)(C)OC1C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	3365.6	Standard non polar	33892256
Atrinositol,5TMS,isomer #5	C[Si](C)(C)OC1C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	4119.5	Standard polar	33892256
Atrinositol,5TMS,isomer #6	C[Si](C)(C)OC1C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3158.9	Semi standard non polar	33892256
Atrinositol,5TMS,isomer #6	C[Si](C)(C)OC1C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3361.4	Standard non polar	33892256
Atrinositol,5TMS,isomer #6	C[Si](C)(C)OC1C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	4117.3	Standard polar	33892256
Atrinositol,5TMS,isomer #7	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	3166.8	Semi standard non polar	33892256
Atrinositol,5TMS,isomer #7	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	3367.2	Standard non polar	33892256
Atrinositol,5TMS,isomer #7	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	4119.2	Standard polar	33892256
Atrinositol,5TMS,isomer #8	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3177.1	Semi standard non polar	33892256
Atrinositol,5TMS,isomer #8	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3370.1	Standard non polar	33892256
Atrinositol,5TMS,isomer #8	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	4140.8	Standard polar	33892256
Atrinositol,5TMS,isomer #9	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3160.5	Semi standard non polar	33892256
Atrinositol,5TMS,isomer #9	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3360.5	Standard non polar	33892256
Atrinositol,5TMS,isomer #9	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	4111.1	Standard polar	33892256
Atrinositol,6TMS,isomer #1	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3180.1	Semi standard non polar	33892256
Atrinositol,6TMS,isomer #1	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3276.5	Standard non polar	33892256
Atrinositol,6TMS,isomer #1	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3895.5	Standard polar	33892256
Atrinositol,6TMS,isomer #10	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3180.8	Semi standard non polar	33892256
Atrinositol,6TMS,isomer #10	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3382.6	Standard non polar	33892256
Atrinositol,6TMS,isomer #10	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3897.3	Standard polar	33892256
Atrinositol,6TMS,isomer #11	C[Si](C)(C)OC1C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	3212.4	Semi standard non polar	33892256
Atrinositol,6TMS,isomer #11	C[Si](C)(C)OC1C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	3430.7	Standard non polar	33892256
Atrinositol,6TMS,isomer #11	C[Si](C)(C)OC1C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	3930.2	Standard polar	33892256
Atrinositol,6TMS,isomer #12	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	3216.4	Semi standard non polar	33892256
Atrinositol,6TMS,isomer #12	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	3435.3	Standard non polar	33892256
Atrinositol,6TMS,isomer #12	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	3930.8	Standard polar	33892256
Atrinositol,6TMS,isomer #13	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O	3180.4	Semi standard non polar	33892256
Atrinositol,6TMS,isomer #13	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O	3357.5	Standard non polar	33892256
Atrinositol,6TMS,isomer #13	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O	3897.1	Standard polar	33892256
Atrinositol,6TMS,isomer #14	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	3202.0	Semi standard non polar	33892256
Atrinositol,6TMS,isomer #14	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	3354.5	Standard non polar	33892256
Atrinositol,6TMS,isomer #14	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	3928.9	Standard polar	33892256
Atrinositol,6TMS,isomer #15	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3187.3	Semi standard non polar	33892256
Atrinositol,6TMS,isomer #15	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3366.7	Standard non polar	33892256
Atrinositol,6TMS,isomer #15	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3902.3	Standard polar	33892256
Atrinositol,6TMS,isomer #16	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	3197.8	Semi standard non polar	33892256
Atrinositol,6TMS,isomer #16	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	3348.8	Standard non polar	33892256
Atrinositol,6TMS,isomer #16	C[Si](C)(C)OC1C(O)C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	3925.4	Standard polar	33892256
Atrinositol,6TMS,isomer #17	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	3186.2	Semi standard non polar	33892256
Atrinositol,6TMS,isomer #17	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	3453.6	Standard non polar	33892256
Atrinositol,6TMS,isomer #17	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O)O[Si](C)(C)C	3900.1	Standard polar	33892256
Atrinositol,6TMS,isomer #18	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3190.8	Semi standard non polar	33892256
Atrinositol,6TMS,isomer #18	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3454.4	Standard non polar	33892256
Atrinositol,6TMS,isomer #18	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3899.8	Standard polar	33892256
Atrinositol,6TMS,isomer #19	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3189.8	Semi standard non polar	33892256
Atrinositol,6TMS,isomer #19	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3453.2	Standard non polar	33892256
Atrinositol,6TMS,isomer #19	C[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3899.2	Standard polar	33892256
Atrinositol,6TMS,isomer #2	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3179.2	Semi standard non polar	33892256
Atrinositol,6TMS,isomer #2	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3272.1	Standard non polar	33892256
Atrinositol,6TMS,isomer #2	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3928.8	Standard polar	33892256
Atrinositol,6TMS,isomer #20	C[Si](C)(C)OP(=O)(OC1C(O)C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3204.7	Semi standard non polar	33892256
Atrinositol,6TMS,isomer #20	C[Si](C)(C)OP(=O)(OC1C(O)C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3546.2	Standard non polar	33892256
Atrinositol,6TMS,isomer #20	C[Si](C)(C)OP(=O)(OC1C(O)C(O)C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3874.1	Standard polar	33892256
Atrinositol,6TMS,isomer #3	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3181.8	Semi standard non polar	33892256
Atrinositol,6TMS,isomer #3	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3274.1	Standard non polar	33892256
Atrinositol,6TMS,isomer #3	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3896.7	Standard polar	33892256
Atrinositol,6TMS,isomer #4	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3180.4	Semi standard non polar	33892256
Atrinositol,6TMS,isomer #4	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3274.4	Standard non polar	33892256
Atrinositol,6TMS,isomer #4	C[Si](C)(C)OC1C(O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3895.7	Standard polar	33892256
Atrinositol,6TMS,isomer #5	C[Si](C)(C)OC1C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	3180.4	Semi standard non polar	33892256
Atrinositol,6TMS,isomer #5	C[Si](C)(C)OC1C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	3383.4	Standard non polar	33892256
Atrinositol,6TMS,isomer #5	C[Si](C)(C)OC1C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C	3904.1	Standard polar	33892256
Atrinositol,6TMS,isomer #6	C[Si](C)(C)OC1C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3193.3	Semi standard non polar	33892256
Atrinositol,6TMS,isomer #6	C[Si](C)(C)OC1C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3369.3	Standard non polar	33892256
Atrinositol,6TMS,isomer #6	C[Si](C)(C)OC1C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3930.2	Standard polar	33892256
Atrinositol,6TMS,isomer #7	C[Si](C)(C)OC1C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3175.7	Semi standard non polar	33892256
Atrinositol,6TMS,isomer #7	C[Si](C)(C)OC1C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3376.6	Standard non polar	33892256
Atrinositol,6TMS,isomer #7	C[Si](C)(C)OC1C(O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3897.0	Standard polar	33892256
Atrinositol,6TMS,isomer #8	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3193.8	Semi standard non polar	33892256
Atrinositol,6TMS,isomer #8	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3371.9	Standard non polar	33892256
Atrinositol,6TMS,isomer #8	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C	3930.5	Standard polar	33892256
Atrinositol,6TMS,isomer #9	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3192.1	Semi standard non polar	33892256
Atrinositol,6TMS,isomer #9	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3369.1	Standard non polar	33892256
Atrinositol,6TMS,isomer #9	C[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C	3925.4	Standard polar	33892256
Atrinositol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O	3671.6	Semi standard non polar	33892256
Atrinositol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O	3316.7	Standard non polar	33892256
Atrinositol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O	5489.4	Standard polar	33892256
Atrinositol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O	3670.1	Semi standard non polar	33892256
Atrinositol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O	3331.2	Standard non polar	33892256
Atrinositol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O	5491.1	Standard polar	33892256
Atrinositol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O	3687.8	Semi standard non polar	33892256
Atrinositol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O	3415.6	Standard non polar	33892256
Atrinositol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O	5437.7	Standard polar	33892256
Atrinositol,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3841.3	Semi standard non polar	33892256
Atrinositol,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3716.9	Standard non polar	33892256
Atrinositol,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4978.2	Standard polar	33892256
Atrinositol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O	3807.1	Semi standard non polar	33892256
Atrinositol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O	3524.7	Standard non polar	33892256
Atrinositol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O	5052.1	Standard polar	33892256
Atrinositol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O)O	3810.2	Semi standard non polar	33892256
Atrinositol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O)O	3643.7	Standard non polar	33892256
Atrinositol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O)O	5020.1	Standard polar	33892256
Atrinositol,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3816.0	Semi standard non polar	33892256
Atrinositol,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3710.9	Standard non polar	33892256
Atrinositol,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4972.5	Standard polar	33892256
Atrinositol,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O	3897.5	Semi standard non polar	33892256
Atrinositol,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O	3763.2	Standard non polar	33892256
Atrinositol,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O	4757.5	Standard polar	33892256
Atrinositol,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3894.6	Semi standard non polar	33892256
Atrinositol,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3905.7	Standard non polar	33892256
Atrinositol,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4739.0	Standard polar	33892256
Atrinositol,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3888.7	Semi standard non polar	33892256
Atrinositol,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3882.4	Standard non polar	33892256
Atrinositol,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4732.8	Standard polar	33892256
Atrinositol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	3898.8	Semi standard non polar	33892256
Atrinositol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	3792.9	Standard non polar	33892256
Atrinositol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	4759.8	Standard polar	33892256
Atrinositol,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3898.0	Semi standard non polar	33892256
Atrinositol,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3976.2	Standard non polar	33892256
Atrinositol,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4704.5	Standard polar	33892256
Atrinositol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	3900.8	Semi standard non polar	33892256
Atrinositol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	3796.1	Standard non polar	33892256
Atrinositol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	4759.8	Standard polar	33892256
Atrinositol,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O	3907.2	Semi standard non polar	33892256
Atrinositol,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O	3848.9	Standard non polar	33892256
Atrinositol,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O	4745.2	Standard polar	33892256
Atrinositol,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O	3909.0	Semi standard non polar	33892256
Atrinositol,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O	3856.4	Standard non polar	33892256
Atrinositol,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O	4745.0	Standard polar	33892256
Atrinositol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3977.1	Semi standard non polar	33892256
Atrinositol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3907.1	Standard non polar	33892256
Atrinositol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4532.3	Standard polar	33892256
Atrinositol,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O	3962.9	Semi standard non polar	33892256
Atrinositol,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O	4081.9	Standard non polar	33892256
Atrinositol,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O	4553.1	Standard polar	33892256
Atrinositol,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O	3973.4	Semi standard non polar	33892256
Atrinositol,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O	4051.8	Standard non polar	33892256
Atrinositol,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O	4541.9	Standard polar	33892256
Atrinositol,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O	3970.3	Semi standard non polar	33892256
Atrinositol,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O	4046.1	Standard non polar	33892256
Atrinositol,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O	4541.7	Standard polar	33892256
Atrinositol,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O)O	3980.0	Semi standard non polar	33892256
Atrinositol,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O)O	3951.5	Standard non polar	33892256
Atrinositol,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O)O	4533.1	Standard polar	33892256
Atrinositol,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O	3972.6	Semi standard non polar	33892256
Atrinositol,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O	3985.6	Standard non polar	33892256
Atrinositol,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O	4543.5	Standard polar	33892256
Atrinositol,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3973.3	Semi standard non polar	33892256
Atrinositol,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3990.0	Standard non polar	33892256
Atrinositol,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4545.4	Standard polar	33892256
Atrinositol,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O	3978.0	Semi standard non polar	33892256
Atrinositol,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O	3941.9	Standard non polar	33892256
Atrinositol,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(O)C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O	4526.9	Standard polar	33892256
Atrinositol,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O	3944.0	Semi standard non polar	33892256
Atrinositol,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O	4071.9	Standard non polar	33892256
Atrinositol,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O	4528.1	Standard polar	33892256
Atrinositol,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3943.8	Semi standard non polar	33892256
Atrinositol,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4074.6	Standard non polar	33892256
Atrinositol,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4527.9	Standard polar	33892256
Atrinositol,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O	3944.2	Semi standard non polar	33892256
Atrinositol,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O	4069.1	Standard non polar	33892256
Atrinositol,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O	4527.4	Standard polar	33892256
Atrinositol,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	3978.0	Semi standard non polar	33892256
Atrinositol,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	3905.2	Standard non polar	33892256
Atrinositol,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	4532.0	Standard polar	33892256
Atrinositol,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3935.3	Semi standard non polar	33892256
Atrinositol,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4104.8	Standard non polar	33892256
Atrinositol,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4539.1	Standard polar	33892256
Atrinositol,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3946.8	Semi standard non polar	33892256
Atrinositol,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4074.7	Standard non polar	33892256
Atrinositol,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4526.7	Standard polar	33892256
Atrinositol,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3948.9	Semi standard non polar	33892256
Atrinositol,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4069.6	Standard non polar	33892256
Atrinositol,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4526.7	Standard polar	33892256
Atrinositol,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3951.4	Semi standard non polar	33892256
Atrinositol,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4072.1	Standard non polar	33892256
Atrinositol,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4526.3	Standard polar	33892256
Atrinositol,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OP(=O)(OC1C(O)C(O)C(O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3972.6	Semi standard non polar	33892256
Atrinositol,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OP(=O)(OC1C(O)C(O)C(O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4161.2	Standard non polar	33892256
Atrinositol,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OP(=O)(OC1C(O)C(O)C(O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4508.8	Standard polar	33892256
Atrinositol,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3956.7	Semi standard non polar	33892256
Atrinositol,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4179.1	Standard non polar	33892256
Atrinositol,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4519.6	Standard polar	33892256
Atrinositol,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OP(=O)(OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3976.7	Semi standard non polar	33892256
Atrinositol,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OP(=O)(OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4163.5	Standard non polar	33892256
Atrinositol,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OP(=O)(OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4508.2	Standard polar	33892256
Atrinositol,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3959.4	Semi standard non polar	33892256
Atrinositol,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4179.8	Standard non polar	33892256
Atrinositol,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4519.3	Standard polar	33892256
Atrinositol,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	3963.0	Semi standard non polar	33892256
Atrinositol,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	3973.5	Standard non polar	33892256
Atrinositol,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	4534.9	Standard polar	33892256
Atrinositol,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	3961.0	Semi standard non polar	33892256
Atrinositol,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	4013.8	Standard non polar	33892256
Atrinositol,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	4546.7	Standard polar	33892256
Atrinositol,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3960.6	Semi standard non polar	33892256
Atrinositol,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4011.6	Standard non polar	33892256
Atrinositol,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4544.9	Standard polar	33892256
Atrinositol,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	3967.9	Semi standard non polar	33892256
Atrinositol,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	3978.7	Standard non polar	33892256
Atrinositol,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C	4534.9	Standard polar	33892256
Atrinositol,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3962.4	Semi standard non polar	33892256
Atrinositol,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4013.7	Standard non polar	33892256
Atrinositol,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4545.1	Standard polar	33892256
Atrinositol,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3965.8	Semi standard non polar	33892256
Atrinositol,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3973.2	Standard non polar	33892256
Atrinositol,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4527.0	Standard polar	33892256
Atrinositol,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O	3964.3	Semi standard non polar	33892256
Atrinositol,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O	4041.1	Standard non polar	33892256
Atrinositol,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O	4541.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Atrinositol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9115200000-38f5e39372cb37ccd831	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atrinositol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atrinositol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atrinositol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atrinositol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atrinositol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atrinositol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atrinositol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atrinositol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atrinositol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atrinositol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atrinositol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atrinositol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atrinositol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atrinositol GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atrinositol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atrinositol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atrinositol GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atrinositol GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atrinositol GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atrinositol GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atrinositol GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atrinositol GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atrinositol GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atrinositol GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atrinositol 10V, Positive-QTOF	splash10-00di-0000900000-70646dc3ca0dce8fac8b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atrinositol 20V, Positive-QTOF	splash10-00di-0000900000-f71d62ac5afc1da6e7fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atrinositol 40V, Positive-QTOF	splash10-0002-9200000000-6a32b82aeffccf4dc5da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atrinositol 10V, Negative-QTOF	splash10-014i-0000900000-dc8996eb9d2dce2ae176	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atrinositol 20V, Negative-QTOF	splash10-014i-2000900000-1c6db3f2809830743e94	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atrinositol 40V, Negative-QTOF	splash10-004i-9000000000-6af635ff54ad297295b3	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3342308

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4129359

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Atrinositol (HMDB0248716)

MOL for HMDB0248716 (Atrinositol)

3D MOL for HMDB0248716 (Atrinositol)

3D SDF for HMDB0248716 (Atrinositol)

3D-SDF for HMDB0248716 (Atrinositol)

PDB for HMDB0248716 (Atrinositol)

3D PDB for HMDB0248716 (Atrinositol)

SMILES for HMDB0248716 (Atrinositol)

INCHI for HMDB0248716 (Atrinositol)

Structure for HMDB0248716 (Atrinositol)

3D Structure for HMDB0248716 (Atrinositol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra