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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 17:26:21 UTC

Update Date

2021-09-23 17:26:21 UTC

HMDB ID

HMDB0302392

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-O-(beta-L-Arabinopyranosyl)-myoinositol

Description

2-o-(beta-l-arabinopyranosyl)-myoinositol is a member of the class of compounds known as O-glycosyl compounds. O-glycosyl compounds are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 2-o-(beta-l-arabinopyranosyl)-myoinositol is soluble (in water) and a very weakly acidic compound (based on its pKa). 2-o-(beta-l-arabinopyranosyl)-myoinositol can be found in tea, which makes 2-o-(beta-l-arabinopyranosyl)-myoinositol a potential biomarker for the consumption of this food product.

Structure

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

HMDB0302392
     RDKit          3D
2-O-(beta-L-Arabinopyranosyl)-myoinositol
 41 42  0  0  0  0  0  0  0  0999 V2000
   -4.8777    0.6334   -0.4142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571    0.6602   -0.8923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8330    1.8200   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140    1.6323    0.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646    0.4216    0.9058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5119    0.2845   -0.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7771    0.1009    0.4148 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3763   -1.2006   -0.0209 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4913   -1.8519   -0.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -1.0948   -0.7077 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2887   -2.3642   -0.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451   -0.1139   -0.1625 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2837    0.5568   -1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    0.9578    0.6984 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8972    0.4628    1.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    1.2857    0.0851 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8615    1.4304   -1.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322   -0.6616    0.8384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0941   -1.8736    1.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9549   -0.6766   -0.6194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8715   -1.6892   -0.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177    1.3294    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6590    0.7493   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    2.2297   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593    2.6403   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040    0.3569    1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    0.1176    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -1.8850    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255   -1.3033   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -0.8884   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997   -2.3494   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -0.5715    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853    1.4966   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987    1.8304    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851   -0.4090    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    2.1792    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    1.1134   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4044   -0.2671    1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -1.8740    2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -0.7842   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -2.4308   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20  2  1  0
 16  7  1  0
  1 22  1  0
  2 23  1  6
  3 24  1  0
  3 25  1  0
  5 26  1  1
  7 27  1  1
  8 28  1  1
  9 29  1  0
 10 30  1  6
 11 31  1  0
 12 32  1  1
 13 33  1  0
 14 34  1  1
 15 35  1  0
 16 36  1  1
 17 37  1  0
 18 38  1  1
 19 39  1  0
 20 40  1  6
 21 41  1  0
M  END

  Mrv0541 02241212542D          

 21 22  0  0  0  0            999 V2000
   -3.9777    0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921   -0.7661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9777   -1.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2632   -0.7661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2632    0.0589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5487    0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    1.2964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5487    2.9465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2632    2.5340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2632    1.7089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8343    1.7089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8343    2.5340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4066   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777   -2.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777    1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198    1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198    2.9465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777    2.9465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    3.7715    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  6  0  0  0
 11  8  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
  3 14  1  1  0  0  0
  4 15  1  1  0  0  0
  5 16  1  6  0  0  0
 11 17  1  6  0  0  0
 12 18  1  6  0  0  0
 13 19  1  1  0  0  0
 10 20  1  1  0  0  0
  9 21  1  6  0  0  0
  8  7  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302392

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1CO[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O10/c12-2-1-20-11(9(19)3(2)13)21-10-7(17)5(15)4(14)6(16)8(10)18/h2-19H,1H2/t2-,3-,4-,5-,6+,7+,8-,9+,10+,11+/m0/s1

> <INCHI_KEY>
ZTUXXEBTGKCWOB-WUIKSKAOSA-N

> <FORMULA>
C11H20O10

> <MOLECULAR_WEIGHT>
312.2705

> <EXACT_MASS>
312.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
28.433444024912536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3s,4R,5S,6s)-6-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-4.922510355666667

> <ALOGPS_LOGS>
0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.503648812555863

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.997401423126076

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580662053834

> <JCHEM_POLAR_SURFACE_AREA>
180.29999999999998

> <JCHEM_REFRACTIVITY>
62.225799999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.68e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3s,4R,5S,6s)-6-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302392
     RDKit          3D
2-O-(beta-L-Arabinopyranosyl)-myoinositol
 41 42  0  0  0  0  0  0  0  0999 V2000
   -4.8777    0.6334   -0.4142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571    0.6602   -0.8923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8330    1.8200   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140    1.6323    0.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646    0.4216    0.9058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5119    0.2845   -0.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7771    0.1009    0.4148 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3763   -1.2006   -0.0209 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4913   -1.8519   -0.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -1.0948   -0.7077 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2887   -2.3642   -0.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451   -0.1139   -0.1625 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2837    0.5568   -1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    0.9578    0.6984 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8972    0.4628    1.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    1.2857    0.0851 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8615    1.4304   -1.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322   -0.6616    0.8384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0941   -1.8736    1.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9549   -0.6766   -0.6194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8715   -1.6892   -0.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177    1.3294    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6590    0.7493   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    2.2297   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593    2.6403   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040    0.3569    1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    0.1176    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -1.8850    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255   -1.3033   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -0.8884   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997   -2.3494   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -0.5715    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853    1.4966   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987    1.8304    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851   -0.4090    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    2.1792    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    1.1134   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4044   -0.2671    1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -1.8740    2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -0.7842   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -2.4308   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20  2  1  0
 16  7  1  0
  1 22  1  0
  2 23  1  6
  3 24  1  0
  3 25  1  0
  5 26  1  1
  7 27  1  1
  8 28  1  1
  9 29  1  0
 10 30  1  6
 11 31  1  0
 12 32  1  1
 13 33  1  0
 14 34  1  1
 15 35  1  0
 16 36  1  1
 17 37  1  0
 18 38  1  1
 19 39  1  0
 20 40  1  6
 21 41  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -7.425   0.880   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -8.759   0.110   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.759  -1.430   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.425  -2.200   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.091  -1.430   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.091   0.110   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.758   0.880   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.758   2.420   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.758   5.500   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.091   4.730   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.091   3.190   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.424   3.190   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.424   4.730   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -10.092  -2.200   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -7.425  -3.740   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.758  -2.200   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -7.425   2.420   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.090   2.420   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.090   5.500   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -7.425   5.500   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.758   7.040   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8   11   12    7                                                  
CONECT    9   10   13   21                                                  
CONECT   10    9   11   20                                                  
CONECT   11    8   10   17                                                  
CONECT   12    8   13   18                                                  
CONECT   13   12    9   19                                                  
CONECT   14    3                                                            
CONECT   15    4                                                            
CONECT   16    5                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   10                                                            
CONECT   21    9                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0302392
HETATM    1  O1  UNL     1      -4.878   0.633  -0.414  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.557   0.660  -0.892  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.833   1.820  -0.345  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.114   1.632   0.801  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.465   0.422   0.906  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.512   0.285  -0.084  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.777   0.101   0.415  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.376  -1.201  -0.021  1.00  0.00           C  
HETATM    9  O4  UNL     1       0.491  -1.852  -0.913  1.00  0.00           O  
HETATM   10  C6  UNL     1       2.686  -1.095  -0.708  1.00  0.00           C  
HETATM   11  O5  UNL     1       3.289  -2.364  -0.685  1.00  0.00           O  
HETATM   12  C7  UNL     1       3.645  -0.114  -0.162  1.00  0.00           C  
HETATM   13  O6  UNL     1       4.284   0.557  -1.232  1.00  0.00           O  
HETATM   14  C8  UNL     1       3.031   0.958   0.698  1.00  0.00           C  
HETATM   15  O7  UNL     1       2.897   0.463   1.987  1.00  0.00           O  
HETATM   16  C9  UNL     1       1.671   1.286   0.085  1.00  0.00           C  
HETATM   17  O8  UNL     1       1.861   1.430  -1.280  1.00  0.00           O  
HETATM   18  C10 UNL     1      -2.532  -0.662   0.838  1.00  0.00           C  
HETATM   19  O9  UNL     1      -2.094  -1.874   1.290  1.00  0.00           O  
HETATM   20  C11 UNL     1      -2.955  -0.677  -0.619  1.00  0.00           C  
HETATM   21  O10 UNL     1      -3.871  -1.689  -0.879  1.00  0.00           O  
HETATM   22  H1  UNL     1      -5.018   1.329   0.272  1.00  0.00           H  
HETATM   23  H2  UNL     1      -3.659   0.749  -2.014  1.00  0.00           H  
HETATM   24  H3  UNL     1      -2.133   2.230  -1.131  1.00  0.00           H  
HETATM   25  H4  UNL     1      -3.559   2.640  -0.155  1.00  0.00           H  
HETATM   26  H5  UNL     1      -1.004   0.357   1.901  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.669   0.118   1.536  1.00  0.00           H  
HETATM   28  H7  UNL     1       1.449  -1.885   0.855  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.325  -1.303  -1.716  1.00  0.00           H  
HETATM   30  H9  UNL     1       2.501  -0.888  -1.803  1.00  0.00           H  
HETATM   31  H10 UNL     1       4.200  -2.349  -1.036  1.00  0.00           H  
HETATM   32  H11 UNL     1       4.481  -0.572   0.427  1.00  0.00           H  
HETATM   33  H12 UNL     1       4.485   1.497  -0.980  1.00  0.00           H  
HETATM   34  H13 UNL     1       3.699   1.830   0.688  1.00  0.00           H  
HETATM   35  H14 UNL     1       3.385  -0.409   2.110  1.00  0.00           H  
HETATM   36  H15 UNL     1       1.289   2.179   0.583  1.00  0.00           H  
HETATM   37  H16 UNL     1       1.110   1.113  -1.825  1.00  0.00           H  
HETATM   38  H17 UNL     1      -3.404  -0.267   1.415  1.00  0.00           H  
HETATM   39  H18 UNL     1      -2.175  -1.874   2.290  1.00  0.00           H  
HETATM   40  H19 UNL     1      -2.028  -0.784  -1.238  1.00  0.00           H  
HETATM   41  H20 UNL     1      -3.809  -2.431  -0.222  1.00  0.00           H  
CONECT    1    2   22
CONECT    2    3   20   23
CONECT    3    4   24   25
CONECT    4    5
CONECT    5    6   18   26
CONECT    6    7
CONECT    7    8   16   27
CONECT    8    9   10   28
CONECT    9   29
CONECT   10   11   12   30
CONECT   11   31
CONECT   12   13   14   32
CONECT   13   33
CONECT   14   15   16   34
CONECT   15   35
CONECT   16   17   36
CONECT   17   37
CONECT   18   19   20   38
CONECT   19   39
CONECT   20   21   40
CONECT   21   41
END

HMDB0302392
     RDKit          3D
2-O-(beta-L-Arabinopyranosyl)-myoinositol
 41 42  0  0  0  0  0  0  0  0999 V2000
   -4.8777    0.6334   -0.4142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571    0.6602   -0.8923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8330    1.8200   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140    1.6323    0.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646    0.4216    0.9058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5119    0.2845   -0.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7771    0.1009    0.4148 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3763   -1.2006   -0.0209 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4913   -1.8519   -0.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -1.0948   -0.7077 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2887   -2.3642   -0.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451   -0.1139   -0.1625 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2837    0.5568   -1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    0.9578    0.6984 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8972    0.4628    1.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    1.2857    0.0851 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8615    1.4304   -1.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322   -0.6616    0.8384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0941   -1.8736    1.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9549   -0.6766   -0.6194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8715   -1.6892   -0.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177    1.3294    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6590    0.7493   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    2.2297   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593    2.6403   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040    0.3569    1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    0.1176    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -1.8850    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255   -1.3033   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -0.8884   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997   -2.3494   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -0.5715    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853    1.4966   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987    1.8304    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851   -0.4090    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    2.1792    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    1.1134   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4044   -0.2671    1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -1.8740    2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -0.7842   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -2.4308   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20  2  1  0
 16  7  1  0
  1 22  1  0
  2 23  1  6
  3 24  1  0
  3 25  1  0
  5 26  1  1
  7 27  1  1
  8 28  1  1
  9 29  1  0
 10 30  1  6
 11 31  1  0
 12 32  1  1
 13 33  1  0
 14 34  1  1
 15 35  1  0
 16 36  1  1
 17 37  1  0
 18 38  1  1
 19 39  1  0
 20 40  1  6
 21 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-O-(b-L-Arabinopyranosyl)-myoinositol	Generator
2-O-(Β-L-arabinopyranosyl)-myoinositol	Generator

Chemical Formula

C₁₁H₂₀O₁₀

Average Molecular Weight

312.2705

Monoisotopic Molecular Weight

312.10564686

IUPAC Name

(1R,2S,3s,4R,5S,6s)-6-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol

Traditional Name

(1R,2S,3s,4R,5S,6s)-6-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol

CAS Registry Number

Not Available

SMILES

O[C@H]1CO[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C11H20O10/c12-2-1-20-11(9(19)3(2)13)21-10-7(17)5(15)4(14)6(16)8(10)18/h2-19H,1H2/t2-,3-,4-,5-,6+,7+,8-,9+,10+,11+/m0/s1

InChI Key

ZTUXXEBTGKCWOB-WUIKSKAOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Cyclohexanol
Oxane
Monosaccharide
Cyclitol or derivatives
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302392)

Not Available

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	-2.5	ALOGPS
logP	-4.9	ChemAxon
logS	0.18	ALOGPS
pKa (Strongest Acidic)	12	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	180.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	62.23 m³·mol⁻¹	ChemAxon
Polarizability	28.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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
AllCCS	[M+H]+	172.576	32859911
AllCCS	[M+H-H2O]+	169.442	32859911
AllCCS	[M+Na]+	176.308	32859911
AllCCS	[M+NH4]+	175.476	32859911
AllCCS	[M-H]-	167.412	32859911
AllCCS	[M+Na-2H]-	166.873	32859911
AllCCS	[M+HCOO]-	166.404	32859911
DeepCCS	[M+H]+	172.745	30932474
DeepCCS	[M-H]-	170.762	30932474
DeepCCS	[M-2H]-	204.331	30932474
DeepCCS	[M+Na]+	178.658	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.9667 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.79 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	696.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	292.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	18.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	184.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	97.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	323.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	256.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	788.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	606.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	53.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	888.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	213.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	318.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	802.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	522.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	440.7 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-O-(beta-L-Arabinopyranosyl)-myoinositol,4TMS,isomer #40	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C	2487.3	Semi standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,4TMS,isomer #40	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C	2619.9	Standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,4TMS,isomer #40	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C	3369.0	Standard polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@H]2OC[C@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C	2531.1	Semi standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@H]2OC[C@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C	2659.1	Standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@H]2OC[C@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C	3230.5	Standard polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TMS,isomer #42	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@H]2OC[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O[Si](C)(C)C	2563.8	Semi standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TMS,isomer #42	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@H]2OC[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O[Si](C)(C)C	2668.6	Standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TMS,isomer #42	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@H]2OC[C@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O[Si](C)(C)C	3083.6	Standard polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TMS,isomer #43	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2505.4	Semi standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TMS,isomer #43	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2677.3	Standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TMS,isomer #43	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3187.7	Standard polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,6TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@H]2OC[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O[Si](C)(C)C	2576.0	Semi standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,6TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@H]2OC[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O[Si](C)(C)C	2680.1	Standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,6TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[C@H]2OC[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H]1O[Si](C)(C)C	2961.3	Standard polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3255.1	Semi standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3220.3	Standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3792.4	Standard polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3417.3	Semi standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3459.2	Standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3703.0	Standard polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3417.3	Semi standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3459.2	Standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3703.0	Standard polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,4TBDMS,isomer #40	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C(C)(C)C	3394.9	Semi standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,4TBDMS,isomer #40	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C(C)(C)C	3417.1	Standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,4TBDMS,isomer #40	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C(C)(C)C	3688.1	Standard polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,4TBDMS,isomer #44	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@H]1O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3404.7	Semi standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,4TBDMS,isomer #44	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@H]1O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3448.3	Standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,4TBDMS,isomer #44	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@H]1O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3695.1	Standard polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,4TBDMS,isomer #45	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)CO[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3418.8	Semi standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,4TBDMS,isomer #45	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)CO[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3450.1	Standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,4TBDMS,isomer #45	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)CO[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3653.2	Standard polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@H]2OC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C(C)(C)C	3580.9	Semi standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@H]2OC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C(C)(C)C	3618.9	Standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@H]2OC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)[C@@H]1O[Si](C)(C)C(C)(C)C	3602.1	Standard polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3574.5	Semi standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3634.5	Standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3564.1	Standard polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@H](O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3576.0	Semi standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@H](O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3646.3	Standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@H](O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3590.0	Standard polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #32	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3585.1	Semi standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #32	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3635.9	Standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #32	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3593.7	Standard polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #35	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3574.5	Semi standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #35	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3634.5	Standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #35	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3564.1	Standard polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #41	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)CO[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3595.0	Semi standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #41	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)CO[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3618.2	Standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #41	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)CO[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3552.8	Standard polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #42	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@H]2OC[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@@H]1O[Si](C)(C)C(C)(C)C	3601.0	Semi standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #42	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@H]2OC[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@@H]1O[Si](C)(C)C(C)(C)C	3603.2	Standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #42	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@H]2OC[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[C@@H]1O[Si](C)(C)C(C)(C)C	3518.8	Standard polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #43	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3570.8	Semi standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #43	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3612.5	Standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #43	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3577.1	Standard polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #44	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)CO[C@H](O[C@@H]2[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3614.4	Semi standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #44	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)CO[C@H](O[C@@H]2[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3618.0	Standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #44	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)CO[C@H](O[C@@H]2[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3515.8	Standard polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #45	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)CO[C@H](O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3586.6	Semi standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #45	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)CO[C@H](O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3629.6	Standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #45	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)CO[C@H](O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3549.4	Standard polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #50	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[C@H]2OC[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3586.6	Semi standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #50	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[C@H]2OC[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3629.6	Standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #50	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[C@H]2OC[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3549.4	Standard polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@H](O[C@@H]2[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3601.2	Semi standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@H](O[C@@H]2[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3635.8	Standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@H](O[C@@H]2[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3556.0	Standard polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3585.1	Semi standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3635.9	Standard non polar	33892256
2-O-(beta-L-Arabinopyranosyl)-myoinositol,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1CO[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3593.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(beta-L-Arabinopyranosyl)-myoinositol 10V, Positive-QTOF	splash10-01q9-0933000000-78e03822ade42deed47a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(beta-L-Arabinopyranosyl)-myoinositol 20V, Positive-QTOF	splash10-001i-0900000000-94de1c8514fd5d516020	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(beta-L-Arabinopyranosyl)-myoinositol 40V, Positive-QTOF	splash10-03e9-2900000000-87c45ba297f5e89e35f6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(beta-L-Arabinopyranosyl)-myoinositol 10V, Negative-QTOF	splash10-03fr-2957000000-915bdf6cdfe6c0166054	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(beta-L-Arabinopyranosyl)-myoinositol 20V, Negative-QTOF	splash10-004i-1910000000-2a8d5bb952851cc0fbd9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(beta-L-Arabinopyranosyl)-myoinositol 40V, Negative-QTOF	splash10-004l-9600000000-1df4f971333ec3f07880	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(beta-L-Arabinopyranosyl)-myoinositol 10V, Positive-QTOF	splash10-03di-0149000000-addfd2640d690639249d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(beta-L-Arabinopyranosyl)-myoinositol 20V, Positive-QTOF	splash10-001i-5900000000-22e5c1d5259a092297be	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(beta-L-Arabinopyranosyl)-myoinositol 40V, Positive-QTOF	splash10-00kg-9610000000-decf23d81e4e1e491854	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(beta-L-Arabinopyranosyl)-myoinositol 10V, Negative-QTOF	splash10-03di-0679000000-fe9ac951fb8cdb3322b9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(beta-L-Arabinopyranosyl)-myoinositol 20V, Negative-QTOF	splash10-0btd-9740000000-3e8e2413d23224b63d1e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(beta-L-Arabinopyranosyl)-myoinositol 40V, Negative-QTOF	splash10-0a4l-9200000000-d826041e240a34f0b522	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB004401

KNApSAcK ID

Not Available

Chemspider ID

18642808

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

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

Not Available

Showing metabocard for 2-O-(beta-L-Arabinopyranosyl)-myoinositol (HMDB0302392)

MOL for HMDB0302392 (2-O-(beta-L-Arabinopyranosyl)-myoinositol)

3D MOL for HMDB0302392 (2-O-(beta-L-Arabinopyranosyl)-myoinositol)

3D SDF for HMDB0302392 (2-O-(beta-L-Arabinopyranosyl)-myoinositol)

3D-SDF for HMDB0302392 (2-O-(beta-L-Arabinopyranosyl)-myoinositol)

PDB for HMDB0302392 (2-O-(beta-L-Arabinopyranosyl)-myoinositol)

3D PDB for HMDB0302392 (2-O-(beta-L-Arabinopyranosyl)-myoinositol)

SMILES for HMDB0302392 (2-O-(beta-L-Arabinopyranosyl)-myoinositol)

INCHI for HMDB0302392 (2-O-(beta-L-Arabinopyranosyl)-myoinositol)

Structure for HMDB0302392 (2-O-(beta-L-Arabinopyranosyl)-myoinositol)

3D Structure for HMDB0302392 (2-O-(beta-L-Arabinopyranosyl)-myoinositol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra