Metabolite Inositol

Name
Inositol
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 180.1559
Monoisotopic: 180.063388116
Chemical Formula
C6H12O6
InChI Key
CDAISMWEOUEBRE-GPIVLXJGSA-N
InChI
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
IUPAC Name
(1R,2R,3r,4S,5S,6s)-cyclohexane-1,2,3,4,5,6-hexol
SMILES
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (6 TMS)GC-MSsplash10-014j-0953000000-1571a0577293e96091b1
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (6 TMS)GC-MSsplash10-00kb-0932000000-96ddc21293431d746ad2
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-00kb-0942000000-b78076224adf13bade25
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-00kb-0942000000-42c4e40d04b4f306535d
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (6 TMS)GC-MSsplash10-00di-8942000000-f5d7abd38d6ff547a0a9
GC-MS Spectrum - GC-MS (6 TMS)GC-MSsplash10-066r-0975000000-df7304c12b6c9bdb0f76
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-03dr-9700000000-18a13ab4150e6ebb20cd
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-014j-0953000000-1571a0577293e96091b1
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00kb-0932000000-96ddc21293431d746ad2
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00kb-0942000000-b78076224adf13bade25
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00di-8942000000-f5d7abd38d6ff547a0a9
GC-MS Spectrum - GC-MSGC-MSsplash10-066r-0975000000-df7304c12b6c9bdb0f76
MS/MS Spectrum - Quattro_QQQ 10V, N/A (Annotated)LC-MS/MSsplash10-0a59-3900000000-96084971c3e13a1e7451
MS/MS Spectrum - Quattro_QQQ 25V, N/A (Annotated)LC-MS/MSsplash10-001i-9000000000-1de17d7f53ca727e6d72
MS/MS Spectrum - Quattro_QQQ 40V, N/A (Annotated)LC-MS/MSsplash10-0zh9-9000000000-bef910214341056a78aa
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-4edbcc2408024c840f23
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-c9ed2f168bddfa69a68f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ox-9100000000-d62e42ea3077a2368e58
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0adr-9200000000-6ad6646eaa09bc48b9bb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-3e48cf11430dc0843ce7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-809086233c9ccc99a99a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-4edbcc2408024c840f23
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-c9ed2f168bddfa69a68f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0adr-9200000000-6ad6646eaa09bc48b9bb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ox-9100000000-d62e42ea3077a2368e58
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-809086233c9ccc99a99a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-3e48cf11430dc0843ce7
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
[1H,1H] 2D NMR Spectrum2D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-136.8079761
predicted
DarkChem Lite v0.1.0
[M-H]-137.0430761
predicted
DarkChem Lite v0.1.0
[M-H]-136.7352761
predicted
DarkChem Lite v0.1.0
[M-H]-141.73029
predicted
DeepCCS 1.0 (2019)
[M-H]-136.8079761
predicted
DarkChem Lite v0.1.0
[M-H]-137.0430761
predicted
DarkChem Lite v0.1.0
[M-H]-136.7352761
predicted
DarkChem Lite v0.1.0
[M-H]-141.73029
predicted
DeepCCS 1.0 (2019)
[M+H]+138.0892761
predicted
DarkChem Lite v0.1.0
[M+H]+137.5356761
predicted
DarkChem Lite v0.1.0
[M+H]+140.5961761
predicted
DarkChem Lite v0.1.0
[M+H]+144.12584
predicted
DeepCCS 1.0 (2019)
[M+H]+138.0892761
predicted
DarkChem Lite v0.1.0
[M+H]+137.5356761
predicted
DarkChem Lite v0.1.0
[M+H]+140.5961761
predicted
DarkChem Lite v0.1.0
[M+H]+144.12584
predicted
DeepCCS 1.0 (2019)
[M+Na]+136.6261761
predicted
DarkChem Lite v0.1.0
[M+Na]+142.592911
predicted
DarkChem Standard v0.1.0
[M+Na]+136.4495761
predicted
DarkChem Lite v0.1.0
[M+Na]+150.69893
predicted
DeepCCS 1.0 (2019)
[M+Na]+136.6261761
predicted
DarkChem Lite v0.1.0
[M+Na]+142.592911
predicted
DarkChem Standard v0.1.0
[M+Na]+136.4495761
predicted
DarkChem Lite v0.1.0
[M+Na]+150.69893
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0000211
KEGG Compound
C00137
ChemSpider
10239179
ChEBI
17268
ChEMBL
CHEMBL1222251
ZINC
ZINC000100018867
PDBe Ligand
INS
Wikipedia
Inositol
Predicted Properties
PropertyValueSource
Water Solubility485.0 mg/mLALOGPS
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 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity35.78 m3·mol-1Chemaxon
Polarizability16.14 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon