Record Information
Version1.0
Creation date2010-04-08 22:04:51 UTC
Update date2020-02-24 19:10:20 UTC
Primary IDFDB001171
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameD-4-O-Methyl-myo-inositol
DescriptionD-4-O-Methyl-myo-inositol belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. Based on a literature review very few articles have been published on D-4-O-Methyl-myo-inositol.
CAS Number6090-97-7
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility544 g/LALOGPS
logP-2.7ALOGPS
logP-3.1ChemAxon
logS0.45ALOGPS
pKa (Strongest Acidic)12.36ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area110.38 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.53 m³·mol⁻¹ChemAxon
Polarizability18.04 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H14O6
IUPAC name(1R,2R,3R,4R,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol
InChI IdentifierInChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1
InChI KeyDSCFFEYYQKSRSV-HYBKHIPXSA-N
Isomeric SMILESCO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O
Average Molecular Weight194.1825
Monoisotopic Molecular Weight194.07903818
Classification
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
  • Cyclitol or derivatives
  • Cyclic alcohol
  • Polyol
  • Ether
  • Dialkyl ether
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSD-4-O-Methyl-myo-inositol, 5 TMS, GC-MS Spectrumsplash10-014i-0694000000-9eb017e375123d264685Spectrum
Predicted GC-MSD-4-O-Methyl-myo-inositol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0h7i-4900000000-a49a1a34000c6d029ba2Spectrum
Predicted GC-MSD-4-O-Methyl-myo-inositol, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-009m-7131590000-80d056ae2a5ea151f252Spectrum
Predicted GC-MSD-4-O-Methyl-myo-inositol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSD-4-O-Methyl-myo-inositol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-bb4d2ecdce0dc04b10af2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-49945a3e6e17b3711a452016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05di-7900000000-0e8b87d7385a80fa9e172016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-93626cc17042696dcb3d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-1900000000-87660e9bdc50100350712016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05dr-9500000000-eaebcb725f72fdacd0302016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1900000000-dfb1192d6d428bf6c9002021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-9700000000-9adb95852c0c7a246d642021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9000000000-642c074f3107619845112021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-b2d0614c4acc67892c332021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1900000000-a87d8e09ecc6861cfb0c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000g-9000000000-9a20e62be6b376adb20f2021-09-22View Spectrum
NMRNot Available
ChemSpider ID19101527
ChEMBL IDNot Available
KEGG Compound IDC06353
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI ID18266
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29916
CRC / DFC (Dictionary of Food Compounds) IDBVJ30-B:BVJ26-E
EAFUS IDNot Available
Dr. Duke IDD-ONITOL|(+)-D-ONONITOL|ONONITOL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDOnonitol
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).