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Showing metabocard for D-chiro-Inositol (HMDB0240209)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-11-01 18:01:20 UTC
Update Date2022-03-07 03:18:13 UTC
HMDB IDHMDB0240209
Secondary Accession NumbersNone
Metabolite Identification
Common NameD-chiro-Inositol
DescriptionD-chiro-Inositol (also known as 1D-chiro-inositol, abbreviated DCI) is an inositol isoform. Inositol is a derivative of cyclohexane with six hydroxyl groups, making it a polyol. It also is known as a sugar alcohol, having exactly the same molecular formula as glucose or other hexoses. Inositol exists in nine possible stereoisomers, including scyllo-inositol, myo-inositol (the most abundant), muco-inositol, D-chiro-inositol, L-chiro-inositol, neo-inositol, allo-inositol, epi-inositol, and cis-inositol. myo-Inositol is converted into DCI by an insulin dependent NAD/NADH epimerase enzyme. It is known to be an important secondary messenger in insulin signal transduction. DCI accelerates the dephosphorylation of glycogen synthase and pyruvate dehydrogenase, rate limiting enzymes of non-oxidative and oxidative glucose disposal. DCI may act to bypass defective normal epimerization of myo-inositol to DCI associated with insulin resistance and at least partially restore insulin sensitivity and glucose disposal.
Structure
Data?1563892729
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240209 (D-chiro-Inositol)


  Mrv1652303202018592D          

 18 18  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  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
    2.1434   -0.4125    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
    0.7145   -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    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
  3  9  1  6  0  0  0
  4 10  1  6  0  0  0
  5 11  1  1  0  0  0
  6 12  1  6  0  0  0
  1 13  1  1  0  0  0
  2 14  1  6  0  0  0
  3 15  1  1  0  0  0
  4 16  1  6  0  0  0
  5 17  1  6  0  0  0
  6 18  1  1  0  0  0
M  END
Download

3D MOL for HMDB0240209 (D-chiro-Inositol)

HMDB0240209
     RDKit          3D
D-chiro-Inositol
 24 24  0  0  0  0  0  0  0  0999 V2000
    1.7225    1.6321    0.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285    1.0460   -0.2209 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3785   -0.4175   -0.1925 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4854   -0.8707   -1.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -1.2054    0.5760 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6633   -2.5513    0.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9844   -0.9306   -0.0807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9378   -1.6206    0.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301    0.5098   -0.0343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4626    0.6961   -0.8627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    1.4660   -0.3992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4649    2.6362    0.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990    1.4822    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295    1.4670   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664   -0.5977    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -0.9052   -1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170   -0.8212    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -2.9189    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -1.3501   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250   -2.2915    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171    0.7301    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981    0.6280   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659    1.8142   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931    2.3730    1.3284 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  2 14  1  6
  3 15  1  1
  4 16  1  0
  5 17  1  1
  6 18  1  0
  7 19  1  6
  8 20  1  0
  9 21  1  1
 10 22  1  0
 11 23  1  6
 12 24  1  0
M  END
Download

3D SDF for HMDB0240209 (D-chiro-Inositol)


  Mrv1652303202018592D          

 18 18  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  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
    2.1434   -0.4125    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
    0.7145   -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    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
  3  9  1  6  0  0  0
  4 10  1  6  0  0  0
  5 11  1  1  0  0  0
  6 12  1  6  0  0  0
  1 13  1  1  0  0  0
  2 14  1  6  0  0  0
  3 15  1  1  0  0  0
  4 16  1  6  0  0  0
  5 17  1  6  0  0  0
  6 18  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240209

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m0/s1

> <INCHI_KEY>
CDAISMWEOUEBRE-LKPKBOIGSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.095530377981206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,4S,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol

> <ALOGPS_LOGP>
-2.59

> <JCHEM_LOGP>
-3.782009652

> <ALOGPS_LOGS>
0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.908097249605351

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.285497953856298

> <JCHEM_PKA_STRONGEST_BASIC>
-3.645759838065448

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
35.77499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-chiro-inositol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240209 (D-chiro-Inositol)

HMDB0240209
     RDKit          3D
D-chiro-Inositol
 24 24  0  0  0  0  0  0  0  0999 V2000
    1.7225    1.6321    0.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285    1.0460   -0.2209 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3785   -0.4175   -0.1925 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4854   -0.8707   -1.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -1.2054    0.5760 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6633   -2.5513    0.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9844   -0.9306   -0.0807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9378   -1.6206    0.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301    0.5098   -0.0343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4626    0.6961   -0.8627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    1.4660   -0.3992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4649    2.6362    0.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990    1.4822    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295    1.4670   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664   -0.5977    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -0.9052   -1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170   -0.8212    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -2.9189    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -1.3501   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250   -2.2915    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171    0.7301    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981    0.6280   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659    1.8142   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931    2.3730    1.3284 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  2 14  1  6
  3 15  1  1
  4 16  1  0
  5 17  1  1
  6 18  1  0
  7 19  1  6
  8 20  1  0
  9 21  1  1
 10 22  1  0
 11 23  1  6
 12 24  1  0
M  END
Download

PDB for HMDB0240209 (D-chiro-Inositol)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
CONECT    1    2    3    7   13                                             
CONECT    2    1    4    8   14                                             
CONECT    3    1    5    9   15                                             
CONECT    4    2    6   10   16                                             
CONECT    5    3    6   11   17                                             
CONECT    6    4    5   12   18                                             
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    1                                                            
CONECT   14    2                                                            
CONECT   15    3                                                            
CONECT   16    4                                                            
CONECT   17    5                                                            
CONECT   18    6                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END
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3D PDB for HMDB0240209 (D-chiro-Inositol)

COMPND    HMDB0240209
HETATM    1  O1  UNL     1       1.722   1.632   0.922  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.128   1.046  -0.221  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.379  -0.417  -0.193  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.485  -0.871  -1.509  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.357  -1.205   0.576  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.663  -2.551   0.490  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.984  -0.931  -0.081  1.00  0.00           C  
HETATM    8  O4  UNL     1      -1.938  -1.621   0.704  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.330   0.510  -0.034  1.00  0.00           C  
HETATM   10  O5  UNL     1      -2.463   0.696  -0.863  1.00  0.00           O  
HETATM   11  C6  UNL     1      -0.276   1.466  -0.399  1.00  0.00           C  
HETATM   12  O6  UNL     1      -0.465   2.636   0.377  1.00  0.00           O  
HETATM   13  H1  UNL     1       1.199   1.482   1.728  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.730   1.467  -1.081  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.366  -0.598   0.283  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.437  -0.905  -1.814  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.317  -0.821   1.602  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.033  -2.919   1.334  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.062  -1.350  -1.092  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.425  -2.292   0.196  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.717   0.730   1.004  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.098   0.628  -1.800  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.466   1.814  -1.457  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.593   2.373   1.328  1.00  0.00           H  
CONECT    1    2   13
CONECT    2    3   11   14
CONECT    3    4    5   15
CONECT    4   16
CONECT    5    6    7   17
CONECT    6   18
CONECT    7    8    9   19
CONECT    8   20
CONECT    9   10   11   21
CONECT   10   22
CONECT   11   12   23
CONECT   12   24
END
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SMILES for HMDB0240209 (D-chiro-Inositol)

[H][C@]1(O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
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INCHI for HMDB0240209 (D-chiro-Inositol)

InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(+)-InositolChEBI
(1R,2R,3S,4S,5S,6S)-Cyclohexane-1,2,3,4,5,6-hexolChEBI
1,2,4/3,5,6-cyclohexanehexolChEBI
cis-1,2,4-trans-3,5,6-CyclohexanehexolChEBI
D-InositolChEBI
DCIChEBI
1,2,4/3,5,6-cyclohexane-1,2,3,4,5,6-hexolKegg
(+)-chiro-InositolHMDB
1D-chiro-inositolHMDB
D-(+)-chiro-InositolHMDB
D-chiro-InositolHMDB
Chemical FormulaC6H12O6
Average Molecular Weight180.1559
Monoisotopic Molecular Weight180.063388116
IUPAC Name(1R,2R,3S,4S,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol
Traditional NameD-chiro-inositol
CAS Registry Number643-12-9
SMILES
O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m0/s1
InChI KeyCDAISMWEOUEBRE-LKPKBOIGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentCyclohexanols
Alternative Parents
Substituents
  • Cyclohexanol
  • Sugar alcohol
  • Cyclitol or derivatives
  • Cyclic alcohol
  • Polyol
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.6ALOGPS
logP-3.8ChemAxon
logS0.43ALOGPS
pKa (Strongest Acidic)12.29ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area121.38 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.78 m³·mol⁻¹ChemAxon
Polarizability16.1 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M-H]-129.53131661259
AllCCS[M+H]+142.2531661259
DeepCCS[M+H]+144.83730932474
DeepCCS[M-H]-142.4530932474
DeepCCS[M-2H]-177.16730932474
DeepCCS[M+Na]+151.47330932474
AllCCS[M+H]+142.332859911
AllCCS[M+H-H2O]+138.132859911
AllCCS[M+NH4]+146.132859911
AllCCS[M+Na]+147.232859911
AllCCS[M-H]-129.532859911
AllCCS[M+Na-2H]-130.532859911
AllCCS[M+HCOO]-131.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.0.04 minutes32390414
Predicted by Siyang on May 30, 202210.3057 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.83 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid651.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid354.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid18.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid207.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid97.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid311.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid223.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)703.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid613.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid42.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid843.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid212.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid326.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate766.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA463.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water367.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
D-chiro-InositolO[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O3553.7Standard polar33892256
D-chiro-InositolO[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O2007.7Standard non polar33892256
D-chiro-InositolO[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O1920.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
D-chiro-Inositol,1TMS,isomer #1C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O1743.3Semi standard non polar33892256
D-chiro-Inositol,1TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O1743.3Semi standard non polar33892256
D-chiro-Inositol,1TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O1743.3Semi standard non polar33892256
D-chiro-Inositol,2TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O1708.2Semi standard non polar33892256
D-chiro-Inositol,2TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O1721.1Semi standard non polar33892256
D-chiro-Inositol,2TMS,isomer #3C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O1735.0Semi standard non polar33892256
D-chiro-Inositol,2TMS,isomer #4C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O1721.1Semi standard non polar33892256
D-chiro-Inositol,2TMS,isomer #5C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C1708.2Semi standard non polar33892256
D-chiro-Inositol,2TMS,isomer #6C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O1721.1Semi standard non polar33892256
D-chiro-Inositol,2TMS,isomer #7C[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O1735.0Semi standard non polar33892256
D-chiro-Inositol,2TMS,isomer #8C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C1708.2Semi standard non polar33892256
D-chiro-Inositol,2TMS,isomer #9C[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C1708.2Semi standard non polar33892256
D-chiro-Inositol,3TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O1686.0Semi standard non polar33892256
D-chiro-Inositol,3TMS,isomer #10C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O1735.6Semi standard non polar33892256
D-chiro-Inositol,3TMS,isomer #2C[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C1735.6Semi standard non polar33892256
D-chiro-Inositol,3TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O1735.6Semi standard non polar33892256
D-chiro-Inositol,3TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C1686.0Semi standard non polar33892256
D-chiro-Inositol,3TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O1735.6Semi standard non polar33892256
D-chiro-Inositol,3TMS,isomer #6C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O1780.1Semi standard non polar33892256
D-chiro-Inositol,3TMS,isomer #7C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C1735.6Semi standard non polar33892256
D-chiro-Inositol,3TMS,isomer #8C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C1686.0Semi standard non polar33892256
D-chiro-Inositol,3TMS,isomer #9C[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]1O1735.6Semi standard non polar33892256
D-chiro-Inositol,4TMS,isomer #1C[Si](C)(C)O[C@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C1804.7Semi standard non polar33892256
D-chiro-Inositol,4TMS,isomer #10C[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[Si](C)(C)C)[C@@H]1O1858.6Semi standard non polar33892256
D-chiro-Inositol,4TMS,isomer #11C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C1804.7Semi standard non polar33892256
D-chiro-Inositol,4TMS,isomer #12C[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]1O[Si](C)(C)C1854.5Semi standard non polar33892256
D-chiro-Inositol,4TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O1858.6Semi standard non polar33892256
D-chiro-Inositol,4TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O1804.7Semi standard non polar33892256
D-chiro-Inositol,4TMS,isomer #4C[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[Si](C)(C)C)[C@@H]1O1858.6Semi standard non polar33892256
D-chiro-Inositol,4TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O1854.5Semi standard non polar33892256
D-chiro-Inositol,4TMS,isomer #6C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C1804.7Semi standard non polar33892256
D-chiro-Inositol,4TMS,isomer #7C[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[Si](C)(C)C)[C@H]1O1858.6Semi standard non polar33892256
D-chiro-Inositol,4TMS,isomer #8C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O1858.6Semi standard non polar33892256
D-chiro-Inositol,4TMS,isomer #9C[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[Si](C)(C)C)[C@@H]1O1858.6Semi standard non polar33892256
D-chiro-Inositol,5TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C1934.2Semi standard non polar33892256
D-chiro-Inositol,5TMS,isomer #2C[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[Si](C)(C)C)[C@H]1O[Si](C)(C)C1934.2Semi standard non polar33892256
D-chiro-Inositol,5TMS,isomer #3C[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[Si](C)(C)C)[C@@H]1O[Si](C)(C)C1934.2Semi standard non polar33892256
D-chiro-Inositol,5TMS,isomer #4C[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[Si](C)(C)C)[C@H]1O[Si](C)(C)C1934.2Semi standard non polar33892256
D-chiro-Inositol,5TMS,isomer #5C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C1934.2Semi standard non polar33892256
D-chiro-Inositol,5TMS,isomer #6C[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[Si](C)(C)C)[C@@H]1O[Si](C)(C)C1934.2Semi standard non polar33892256
D-chiro-Inositol,6TMS,isomer #1C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2009.2Semi standard non polar33892256
D-chiro-Inositol,6TMS,isomer #2C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2009.2Semi standard non polar33892256
D-chiro-Inositol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O2020.4Semi standard non polar33892256
D-chiro-Inositol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O2020.4Semi standard non polar33892256
D-chiro-Inositol,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O2020.4Semi standard non polar33892256
D-chiro-Inositol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O2193.7Semi standard non polar33892256
D-chiro-Inositol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O2206.2Semi standard non polar33892256
D-chiro-Inositol,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O2236.9Semi standard non polar33892256
D-chiro-Inositol,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O2206.2Semi standard non polar33892256
D-chiro-Inositol,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C2193.7Semi standard non polar33892256
D-chiro-Inositol,2TBDMS,isomer #6CC(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)[C@@H](O)[C@H]1O2206.2Semi standard non polar33892256
D-chiro-Inositol,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O2236.9Semi standard non polar33892256
D-chiro-Inositol,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2193.7Semi standard non polar33892256
D-chiro-Inositol,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2193.7Semi standard non polar33892256
D-chiro-Inositol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[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](O)[C@H]1O2456.9Semi standard non polar33892256
D-chiro-Inositol,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@H]1[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]1O2490.3Semi standard non polar33892256
D-chiro-Inositol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2490.3Semi standard non polar33892256
D-chiro-Inositol,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[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]1O2490.3Semi standard non polar33892256
D-chiro-Inositol,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[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)C2456.9Semi standard non polar33892256
D-chiro-Inositol,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[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]1O2490.3Semi standard non polar33892256
D-chiro-Inositol,3TBDMS,isomer #6CC(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)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O2511.9Semi standard non polar33892256
D-chiro-Inositol,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C2490.3Semi standard non polar33892256
D-chiro-Inositol,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[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)C2456.9Semi standard non polar33892256
D-chiro-Inositol,3TBDMS,isomer #9CC(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]1O2490.3Semi standard non polar33892256
D-chiro-Inositol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[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)C2713.4Semi standard non polar33892256
D-chiro-Inositol,4TBDMS,isomer #10CC(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[Si](C)(C)C(C)(C)C)[C@@H]1O2733.1Semi standard non polar33892256
D-chiro-Inositol,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)O[C@H]1[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]1O[Si](C)(C)C(C)(C)C2713.4Semi standard non polar33892256
D-chiro-Inositol,4TBDMS,isomer #12CC(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]1O[Si](C)(C)C(C)(C)C2735.3Semi standard non polar33892256
D-chiro-Inositol,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[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](O[Si](C)(C)C(C)(C)C)[C@H]1O2733.1Semi standard non polar33892256
D-chiro-Inositol,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[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]1O2713.4Semi standard non polar33892256
D-chiro-Inositol,4TBDMS,isomer #4CC(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[Si](C)(C)C(C)(C)C)[C@@H]1O2733.1Semi standard non polar33892256
D-chiro-Inositol,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1[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](O[Si](C)(C)C(C)(C)C)[C@H]1O2735.3Semi standard non polar33892256
D-chiro-Inositol,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H]1[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]1O[Si](C)(C)C(C)(C)C2713.4Semi standard non polar33892256
D-chiro-Inositol,4TBDMS,isomer #7CC(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[Si](C)(C)C(C)(C)C)[C@H]1O2733.1Semi standard non polar33892256
D-chiro-Inositol,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@H]1[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](O[Si](C)(C)C(C)(C)C)[C@@H]1O2733.1Semi standard non polar33892256
D-chiro-Inositol,4TBDMS,isomer #9CC(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[Si](C)(C)C(C)(C)C)[C@@H]1O2733.1Semi standard non polar33892256
D-chiro-Inositol,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[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]1O[Si](C)(C)C(C)(C)C2931.4Semi standard non polar33892256
D-chiro-Inositol,5TBDMS,isomer #2CC(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[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C2931.4Semi standard non polar33892256
D-chiro-Inositol,5TBDMS,isomer #3CC(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[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2931.4Semi standard non polar33892256
D-chiro-Inositol,5TBDMS,isomer #4CC(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[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C2931.4Semi standard non polar33892256
D-chiro-Inositol,5TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@H]1[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](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2931.4Semi standard non polar33892256
D-chiro-Inositol,5TBDMS,isomer #6CC(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[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2931.4Semi standard non polar33892256
D-chiro-Inositol,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[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)C3172.1Semi standard non polar33892256
D-chiro-Inositol,6TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[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)C3172.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - D-chiro-Inositol GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dr-9700000000-6cc8567e1b238f96f9262017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-chiro-Inositol GC-MS (6 TMS) - 70eV, Positivesplash10-00fr-9001040000-00e67b437c4329aee95d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-chiro-Inositol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-chiro-Inositol 10V, Positive-QTOFsplash10-001i-0900000000-5cb39f92646251665ebf2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-chiro-Inositol 20V, Positive-QTOFsplash10-001i-0900000000-2aeb7708f31c772e2d952016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-chiro-Inositol 40V, Positive-QTOFsplash10-08gi-8900000000-74f89711a1c6891808a42016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-chiro-Inositol 10V, Negative-QTOFsplash10-004i-0900000000-8b68ff47f846a8ca1ddd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-chiro-Inositol 20V, Negative-QTOFsplash10-004i-1900000000-03ef8572289795275d9c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-chiro-Inositol 40V, Negative-QTOFsplash10-0570-9300000000-950a37bd331028801e9f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-chiro-Inositol 10V, Negative-QTOFsplash10-004i-0900000000-c98742ed2c27fed8805b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-chiro-Inositol 20V, Negative-QTOFsplash10-0570-9700000000-4e8df481dc1f1c1247432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-chiro-Inositol 40V, Negative-QTOFsplash10-0a4i-9000000000-ea5996664694b27554a82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-chiro-Inositol 10V, Positive-QTOFsplash10-001i-0900000000-a3b1806f4d2d4bc9e4702021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-chiro-Inositol 20V, Positive-QTOFsplash10-03e9-9500000000-40e1f34ad1ad2b894cd92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-chiro-Inositol 40V, Positive-QTOFsplash10-03dl-9000000000-5d72027b1e4acffd4c292021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBladder cancer details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001138
KNApSAcK IDC00053119
Chemspider ID10254647
KEGG Compound IDC19891
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID27372
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available