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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
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
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 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