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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
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
Not AvailableNot 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 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