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Showing metabocard for allo-Inositol (HMDB0240211)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-11-01 18:02:54 UTC
Update Date2023-02-21 17:33:46 UTC
HMDB IDHMDB0240211
Secondary Accession NumbersNone
Metabolite Identification
Common Nameallo-Inositol
Descriptionallo-Inositol 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.
Structure
Data?1677000826
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240211 (allo-Inositol)

      
  Mrv1652305052017412D          

 12 12  0  0  0  0            999 V2000
   -2.2991    0.6687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0136    0.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0136   -0.5688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2991   -0.9812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5846   -0.5688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5846    0.2562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2991    1.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280    0.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701    0.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701   -0.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991   -1.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280   -0.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
  2  8  1  6  0  0  0
  1  7  1  6  0  0  0
  6  9  1  6  0  0  0
  5 10  1  6  0  0  0
  4 11  1  1  0  0  0
  3 12  1  1  0  0  0
M  END
Download

3D MOL for HMDB0240211 (allo-Inositol)

HMDB0240211
     RDKit          3D
allo-Inositol
 24 24  0  0  0  0  0  0  0  0999 V2000
    0.2151    2.1068   -1.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310    0.8439   -0.9818 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1515    0.7701    0.2112 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4533    0.9995   -0.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -0.6862    0.6754 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2735   -1.4477   -0.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401   -1.0001    1.1952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6493   -0.2081    2.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642   -0.9640   -0.0137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4356   -1.3898    0.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696    0.3875   -0.6707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8899    1.2893    0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    2.0982   -2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322    0.1229   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    1.4661    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    1.5925    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459   -0.9132    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347   -2.1550   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -2.0611    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413    0.7366    2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -1.6953   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467   -2.3635    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829    0.2545   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    2.2159    0.0119 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  1
  8 20  1  0
  9 21  1  6
 10 22  1  0
 11 23  1  6
 12 24  1  0
M  END
Download

3D SDF for HMDB0240211 (allo-Inositol)

      
  Mrv1652305052017412D          

 12 12  0  0  0  0            999 V2000
   -2.2991    0.6687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0136    0.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0136   -0.5688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2991   -0.9812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5846   -0.5688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5846    0.2562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2991    1.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280    0.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701    0.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701   -0.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991   -1.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280   -0.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
  2  8  1  6  0  0  0
  1  7  1  6  0  0  0
  6  9  1  6  0  0  0
  5 10  1  6  0  0  0
  4 11  1  1  0  0  0
  3 12  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240211

> <DATABASE_NAME>
hmdb

> <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+

> <INCHI_KEY>
CDAISMWEOUEBRE-OQYPVSDDSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.01911998478605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,4R,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>
allo-inositol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240211 (allo-Inositol)

HMDB0240211
     RDKit          3D
allo-Inositol
 24 24  0  0  0  0  0  0  0  0999 V2000
    0.2151    2.1068   -1.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310    0.8439   -0.9818 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1515    0.7701    0.2112 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4533    0.9995   -0.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -0.6862    0.6754 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2735   -1.4477   -0.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401   -1.0001    1.1952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6493   -0.2081    2.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642   -0.9640   -0.0137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4356   -1.3898    0.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696    0.3875   -0.6707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8899    1.2893    0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    2.0982   -2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322    0.1229   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    1.4661    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    1.5925    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459   -0.9132    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347   -2.1550   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -2.0611    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413    0.7366    2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -1.6953   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467   -2.3635    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829    0.2545   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    2.2159    0.0119 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  1
  8 20  1  0
  9 21  1  6
 10 22  1  0
 11 23  1  6
 12 24  1  0
M  END
Download

PDB for HMDB0240211 (allo-Inositol)

HEADER    PROTEIN                                 05-MAY-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAY-20         0                                  
HETATM    1  C   UNK     0      -4.292   1.248   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.625   0.478   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.625  -1.062   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.292  -1.832   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.958  -1.062   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.958   0.478   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.292   2.788   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -6.959   1.248   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.624   1.248   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.624  -1.832   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -4.292  -3.372   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -6.959  -1.832   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5    9                                                  
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    6                                                            
CONECT   10    5                                                            
CONECT   11    4                                                            
CONECT   12    3                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
Download

3D PDB for HMDB0240211 (allo-Inositol)

COMPND    HMDB0240211
HETATM    1  O1  UNL     1       0.215   2.107  -1.547  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.231   0.844  -0.982  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.151   0.770   0.211  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.453   1.000  -0.279  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.143  -0.686   0.675  1.00  0.00           C  
HETATM    6  O3  UNL     1       1.273  -1.448  -0.511  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.240  -1.000   1.195  1.00  0.00           C  
HETATM    8  O4  UNL     1      -0.649  -0.208   2.222  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.164  -0.964  -0.014  1.00  0.00           C  
HETATM   10  O5  UNL     1      -2.436  -1.390   0.277  1.00  0.00           O  
HETATM   11  C6  UNL     1      -1.170   0.387  -0.671  1.00  0.00           C  
HETATM   12  O6  UNL     1      -1.890   1.289   0.085  1.00  0.00           O  
HETATM   13  H1  UNL     1       0.316   2.098  -2.538  1.00  0.00           H  
HETATM   14  H2  UNL     1       0.632   0.123  -1.746  1.00  0.00           H  
HETATM   15  H3  UNL     1       0.876   1.466   1.009  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.894   1.592   0.384  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.946  -0.913   1.374  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.935  -2.155  -0.429  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.255  -2.061   1.550  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.741   0.737   2.044  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.716  -1.695  -0.745  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.547  -2.363   0.085  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.683   0.255  -1.663  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.576   2.216   0.012  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
Download

SMILES for HMDB0240211 (allo-Inositol)

O[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
Download

INCHI for HMDB0240211 (allo-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+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(1R,2R,3S,4R,5S,6S)-Cyclohexane-1,2,3,4,5,6-hexolChEBI
1,2,3,4/5,6-cyclohexanehexolChEBI
allo-InositolHMDB
AlloinositolHMDB
Chemical FormulaC6H12O6
Average Molecular Weight180.1559
Monoisotopic Molecular Weight180.063388116
IUPAC Name(1R,2R,3S,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol
Traditional Nameallo-inositol
CAS Registry Number643-10-7
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+
InChI KeyCDAISMWEOUEBRE-OQYPVSDDSA-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
Polarizability16.02 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]+144.07630932474
DeepCCS[M-H]-141.68630932474
DeepCCS[M-2H]-176.36630932474
DeepCCS[M+Na]+150.67630932474
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
allo-InositolO[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O3553.7Standard polar33892256
allo-InositolO[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O2007.7Standard non polar33892256
allo-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
allo-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
allo-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
allo-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
allo-Inositol,1TMS,isomer #4C[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
allo-Inositol,1TMS,isomer #5C[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
allo-Inositol,1TMS,isomer #6C[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
allo-Inositol,2TMS,isomer #1C[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
allo-Inositol,2TMS,isomer #10C[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
allo-Inositol,2TMS,isomer #11C[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
allo-Inositol,2TMS,isomer #12C[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
allo-Inositol,2TMS,isomer #13C[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
allo-Inositol,2TMS,isomer #14C[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
allo-Inositol,2TMS,isomer #15C[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
allo-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
allo-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
allo-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
allo-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
allo-Inositol,2TMS,isomer #6C[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
allo-Inositol,2TMS,isomer #7C[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
allo-Inositol,2TMS,isomer #8C[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
allo-Inositol,2TMS,isomer #9C[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
allo-Inositol,3TMS,isomer #1C[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
allo-Inositol,3TMS,isomer #10C[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
allo-Inositol,3TMS,isomer #11C[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
allo-Inositol,3TMS,isomer #12C[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]1O[Si](C)(C)C1735.6Semi standard non polar33892256
allo-Inositol,3TMS,isomer #13C[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
allo-Inositol,3TMS,isomer #14C[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
allo-Inositol,3TMS,isomer #15C[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
allo-Inositol,3TMS,isomer #16C[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
allo-Inositol,3TMS,isomer #17C[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]1O[Si](C)(C)C1735.6Semi standard non polar33892256
allo-Inositol,3TMS,isomer #18C[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
allo-Inositol,3TMS,isomer #19C[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
allo-Inositol,3TMS,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)[C@H]1O1735.6Semi standard non polar33892256
allo-Inositol,3TMS,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)[C@H]1O1735.6Semi standard non polar33892256
allo-Inositol,3TMS,isomer #4C[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
allo-Inositol,3TMS,isomer #5C[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
allo-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
allo-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[Si](C)(C)C)[C@H]1O1735.6Semi standard non polar33892256
allo-Inositol,3TMS,isomer #8C[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
allo-Inositol,3TMS,isomer #9C[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)[C@@H]1O1735.6Semi standard non polar33892256
allo-Inositol,4TMS,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]1O1804.7Semi standard non polar33892256
allo-Inositol,4TMS,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]1O[Si](C)(C)C1804.7Semi standard non polar33892256
allo-Inositol,4TMS,isomer #11C[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
allo-Inositol,4TMS,isomer #12C[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
allo-Inositol,4TMS,isomer #13C[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
allo-Inositol,4TMS,isomer #14C[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
allo-Inositol,4TMS,isomer #15C[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
allo-Inositol,4TMS,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]1O1858.6Semi standard non polar33892256
allo-Inositol,4TMS,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[Si](C)(C)C)[C@H]1O[Si](C)(C)C1804.7Semi standard non polar33892256
allo-Inositol,4TMS,isomer #4C[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
allo-Inositol,4TMS,isomer #5C[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
allo-Inositol,4TMS,isomer #6C[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
allo-Inositol,4TMS,isomer #7C[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
allo-Inositol,4TMS,isomer #8C[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
allo-Inositol,4TMS,isomer #9C[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]1O[Si](C)(C)C1858.6Semi standard non polar33892256
allo-Inositol,5TMS,isomer #1C[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
allo-Inositol,5TMS,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)[C@H]1O[Si](C)(C)C1934.2Semi standard non polar33892256
allo-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
allo-Inositol,5TMS,isomer #4C[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
allo-Inositol,5TMS,isomer #5C[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
allo-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
allo-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
allo-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
allo-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
allo-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
allo-Inositol,1TBDMS,isomer #4CC(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
allo-Inositol,1TBDMS,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]1O2020.4Semi standard non polar33892256
allo-Inositol,1TBDMS,isomer #6CC(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
allo-Inositol,2TBDMS,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]1O[Si](C)(C)C(C)(C)C2193.7Semi standard non polar33892256
allo-Inositol,2TBDMS,isomer #10CC(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
allo-Inositol,2TBDMS,isomer #11CC(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
allo-Inositol,2TBDMS,isomer #12CC(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
allo-Inositol,2TBDMS,isomer #13CC(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
allo-Inositol,2TBDMS,isomer #14CC(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
allo-Inositol,2TBDMS,isomer #15CC(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
allo-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
allo-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
allo-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
allo-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
allo-Inositol,2TBDMS,isomer #6CC(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
allo-Inositol,2TBDMS,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)[C@@H](O)[C@H]1O2206.2Semi standard non polar33892256
allo-Inositol,2TBDMS,isomer #8CC(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
allo-Inositol,2TBDMS,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)[C@H](O)[C@@H]1O2206.2Semi standard non polar33892256
allo-Inositol,3TBDMS,isomer #1CC(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
allo-Inositol,3TBDMS,isomer #10CC(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
allo-Inositol,3TBDMS,isomer #11CC(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
allo-Inositol,3TBDMS,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)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2490.3Semi standard non polar33892256
allo-Inositol,3TBDMS,isomer #13CC(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
allo-Inositol,3TBDMS,isomer #14CC(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
allo-Inositol,3TBDMS,isomer #15CC(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
allo-Inositol,3TBDMS,isomer #16CC(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
allo-Inositol,3TBDMS,isomer #17CC(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]1O[Si](C)(C)C(C)(C)C2490.3Semi standard non polar33892256
allo-Inositol,3TBDMS,isomer #18CC(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
allo-Inositol,3TBDMS,isomer #19CC(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
allo-Inositol,3TBDMS,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)[C@H]1O2490.3Semi standard non polar33892256
allo-Inositol,3TBDMS,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)[C@H]1O2490.3Semi standard non polar33892256
allo-Inositol,3TBDMS,isomer #4CC(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
allo-Inositol,3TBDMS,isomer #5CC(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
allo-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
allo-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[Si](C)(C)C(C)(C)C)[C@H]1O2490.3Semi standard non polar33892256
allo-Inositol,3TBDMS,isomer #8CC(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
allo-Inositol,3TBDMS,isomer #9CC(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)[C@@H]1O2490.3Semi standard non polar33892256
allo-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[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
allo-Inositol,4TBDMS,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]1O[Si](C)(C)C(C)(C)C2713.4Semi standard non polar33892256
allo-Inositol,4TBDMS,isomer #11CC(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
allo-Inositol,4TBDMS,isomer #12CC(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
allo-Inositol,4TBDMS,isomer #13CC(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
allo-Inositol,4TBDMS,isomer #14CC(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
allo-Inositol,4TBDMS,isomer #15CC(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
allo-Inositol,4TBDMS,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]1O2733.1Semi standard non polar33892256
allo-Inositol,4TBDMS,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[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C2713.4Semi standard non polar33892256
allo-Inositol,4TBDMS,isomer #4CC(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
allo-Inositol,4TBDMS,isomer #5CC(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
allo-Inositol,4TBDMS,isomer #6CC(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
allo-Inositol,4TBDMS,isomer #7CC(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
allo-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)[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
allo-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)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2733.1Semi standard non polar33892256
allo-Inositol,5TBDMS,isomer #1CC(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
allo-Inositol,5TBDMS,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)[C@H]1O[Si](C)(C)C(C)(C)C2931.4Semi standard non polar33892256
allo-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
allo-Inositol,5TBDMS,isomer #4CC(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
allo-Inositol,5TBDMS,isomer #5CC(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
allo-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
allo-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
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - allo-Inositol GC-MS (6 TMS)splash10-014i-0975000000-e24c71f34082e9a893e82014-06-16HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - allo-Inositol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - allo-Inositol 35V, Negative-QTOFsplash10-000i-9000000000-597fdf582e7ea8326ddf2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - allo-Inositol 10V, Positive-QTOFsplash10-001i-0900000000-7c41046f5cd7ac51aeda2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - allo-Inositol 20V, Positive-QTOFsplash10-001i-0900000000-43d319e5d29dbbb36c382019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - allo-Inositol 40V, Positive-QTOFsplash10-08gl-8900000000-829257b7deb866db4ef22019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - allo-Inositol 10V, Negative-QTOFsplash10-004i-0900000000-6d453252588a04df86242019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - allo-Inositol 20V, Negative-QTOFsplash10-004i-0900000000-749e1b0857cad96ba8a22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - allo-Inositol 40V, Negative-QTOFsplash10-056r-9200000000-7201474b84312a32a9662019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - allo-Inositol 10V, Negative-QTOFsplash10-004i-0900000000-c98742ed2c27fed8805b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - allo-Inositol 20V, Negative-QTOFsplash10-0570-9700000000-4e8df481dc1f1c1247432021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - allo-Inositol 40V, Negative-QTOFsplash10-0a4i-9000000000-ea5996664694b27554a82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - allo-Inositol 10V, Positive-QTOFsplash10-001i-0900000000-a3b1806f4d2d4bc9e4702021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - allo-Inositol 20V, Positive-QTOFsplash10-03e9-9500000000-40e1f34ad1ad2b894cd92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - allo-Inositol 40V, Positive-QTOFsplash10-03dl-9000000000-5d72027b1e4acffd4c292021-09-24Wishart 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

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID16736991
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAllo-Inositol
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID22357
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