Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:12 UTC
Update Date2023-02-21 17:20:33 UTC
HMDB IDHMDB0031437
Secondary Accession Numbers
  • HMDB31437
Metabolite Identification
Common Name(-)-Bornesitol
Description(-)-Bornesitol belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring (-)-Bornesitol has been detected, but not quantified in, borages (Borago officinalis) and soy beans (Glycine max). This could make (-)-bornesitol a potential biomarker for the consumption of these foods (-)-Bornesitol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on (-)-Bornesitol.
Structure
Data?1677000033
Synonyms
ValueSource
(1R,2R,3S,4S,5R,6S)-6-Methoxycyclohexane-1,2,3,4,5-pentolChEBI
1-O-Methyl-myo-inositolChEBI
BornesitolChEBI
D-(-)-BornesitolChEBI
1D-1-O-Methyl-myo-inositolKegg
(-)-BornesitolChEBI
D-1-O-Methyl-myo-inositolHMDB
D-BornesitolHMDB
Chemical FormulaC7H14O6
Average Molecular Weight194.1825
Monoisotopic Molecular Weight194.07903818
IUPAC Name(1R,2R,3S,4S,5R,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol
Traditional Name(-)-bornesitol
CAS Registry Number484-71-9
SMILES
CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChI Identifier
InChI=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-AGZHHQKVSA-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
  • Cyclitol or derivatives
  • Cyclic alcohol
  • Polyol
  • Ether
  • Dialkyl ether
  • 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 Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Polarizability18.18 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.73131661259
DarkChem[M-H]-141.31631661259
DeepCCS[M+H]+149.13630932474
DeepCCS[M-H]-146.74130932474
DeepCCS[M-2H]-181.43830932474
DeepCCS[M+Na]+155.87930932474
AllCCS[M+H]+145.932859911
AllCCS[M+H-H2O]+142.032859911
AllCCS[M+NH4]+149.632859911
AllCCS[M+Na]+150.732859911
AllCCS[M-H]-137.132859911
AllCCS[M+Na-2H]-137.932859911
AllCCS[M+HCOO]-139.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(-)-BornesitolCO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O3452.0Standard polar33892256
(-)-BornesitolCO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O2055.4Standard non polar33892256
(-)-BornesitolCO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O1792.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(-)-Bornesitol,1TMS,isomer #1CO[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O1573.5Semi standard non polar33892256
(-)-Bornesitol,1TMS,isomer #2CO[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O1582.5Semi standard non polar33892256
(-)-Bornesitol,1TMS,isomer #3CO[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O1585.9Semi standard non polar33892256
(-)-Bornesitol,1TMS,isomer #4CO[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O1582.5Semi standard non polar33892256
(-)-Bornesitol,1TMS,isomer #5CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C1573.5Semi standard non polar33892256
(-)-Bornesitol,2TMS,isomer #1CO[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]1O1645.7Semi standard non polar33892256
(-)-Bornesitol,2TMS,isomer #10CO[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]1O1645.7Semi standard non polar33892256
(-)-Bornesitol,2TMS,isomer #2CO[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)C1671.5Semi standard non polar33892256
(-)-Bornesitol,2TMS,isomer #3CO[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)C1664.2Semi standard non polar33892256
(-)-Bornesitol,2TMS,isomer #4CO[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C1650.3Semi standard non polar33892256
(-)-Bornesitol,2TMS,isomer #5CO[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]1O1663.3Semi standard non polar33892256
(-)-Bornesitol,2TMS,isomer #6CO[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]1O1688.6Semi standard non polar33892256
(-)-Bornesitol,2TMS,isomer #7CO[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)C1664.2Semi standard non polar33892256
(-)-Bornesitol,2TMS,isomer #8CO[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)C1671.5Semi standard non polar33892256
(-)-Bornesitol,2TMS,isomer #9CO[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]1O1663.3Semi standard non polar33892256
(-)-Bornesitol,3TMS,isomer #1CO[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]1O1715.3Semi standard non polar33892256
(-)-Bornesitol,3TMS,isomer #10CO[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]1O1715.3Semi standard non polar33892256
(-)-Bornesitol,3TMS,isomer #2CO[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)C1755.1Semi standard non polar33892256
(-)-Bornesitol,3TMS,isomer #3CO[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]1O[Si](C)(C)C1713.8Semi standard non polar33892256
(-)-Bornesitol,3TMS,isomer #4CO[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]1O[Si](C)(C)C1770.2Semi standard non polar33892256
(-)-Bornesitol,3TMS,isomer #5CO[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)C1764.1Semi standard non polar33892256
(-)-Bornesitol,3TMS,isomer #6CO[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]1O[Si](C)(C)C1713.8Semi standard non polar33892256
(-)-Bornesitol,3TMS,isomer #7CO[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]1O1751.1Semi standard non polar33892256
(-)-Bornesitol,3TMS,isomer #8CO[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)C1764.1Semi standard non polar33892256
(-)-Bornesitol,3TMS,isomer #9CO[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)C1755.1Semi standard non polar33892256
(-)-Bornesitol,4TMS,isomer #1CO[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)C1841.6Semi standard non polar33892256
(-)-Bornesitol,4TMS,isomer #2CO[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)C1843.2Semi standard non polar33892256
(-)-Bornesitol,4TMS,isomer #3CO[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]1O[Si](C)(C)C1835.9Semi standard non polar33892256
(-)-Bornesitol,4TMS,isomer #4CO[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)C1843.2Semi standard non polar33892256
(-)-Bornesitol,4TMS,isomer #5CO[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]1O1841.6Semi standard non polar33892256
(-)-Bornesitol,5TMS,isomer #1CO[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)C1927.3Semi standard non polar33892256
(-)-Bornesitol,1TBDMS,isomer #1CO[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O1836.1Semi standard non polar33892256
(-)-Bornesitol,1TBDMS,isomer #2CO[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O1852.7Semi standard non polar33892256
(-)-Bornesitol,1TBDMS,isomer #3CO[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O1863.7Semi standard non polar33892256
(-)-Bornesitol,1TBDMS,isomer #4CO[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O1852.7Semi standard non polar33892256
(-)-Bornesitol,1TBDMS,isomer #5CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C1836.1Semi standard non polar33892256
(-)-Bornesitol,2TBDMS,isomer #1CO[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]1O2128.4Semi standard non polar33892256
(-)-Bornesitol,2TBDMS,isomer #10CO[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]1O2128.4Semi standard non polar33892256
(-)-Bornesitol,2TBDMS,isomer #2CO[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)C2158.5Semi standard non polar33892256
(-)-Bornesitol,2TBDMS,isomer #3CO[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)C2162.8Semi standard non polar33892256
(-)-Bornesitol,2TBDMS,isomer #4CO[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2133.3Semi standard non polar33892256
(-)-Bornesitol,2TBDMS,isomer #5CO[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]1O2151.0Semi standard non polar33892256
(-)-Bornesitol,2TBDMS,isomer #6CO[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]1O2157.8Semi standard non polar33892256
(-)-Bornesitol,2TBDMS,isomer #7CO[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)C2162.8Semi standard non polar33892256
(-)-Bornesitol,2TBDMS,isomer #8CO[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)C2158.5Semi standard non polar33892256
(-)-Bornesitol,2TBDMS,isomer #9CO[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]1O2151.0Semi standard non polar33892256
(-)-Bornesitol,3TBDMS,isomer #1CO[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]1O2400.5Semi standard non polar33892256
(-)-Bornesitol,3TBDMS,isomer #10CO[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]1O2400.5Semi standard non polar33892256
(-)-Bornesitol,3TBDMS,isomer #2CO[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)C2426.3Semi standard non polar33892256
(-)-Bornesitol,3TBDMS,isomer #3CO[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]1O[Si](C)(C)C(C)(C)C2406.2Semi standard non polar33892256
(-)-Bornesitol,3TBDMS,isomer #4CO[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]1O[Si](C)(C)C(C)(C)C2430.4Semi standard non polar33892256
(-)-Bornesitol,3TBDMS,isomer #5CO[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)C2433.7Semi standard non polar33892256
(-)-Bornesitol,3TBDMS,isomer #6CO[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]1O[Si](C)(C)C(C)(C)C2406.2Semi standard non polar33892256
(-)-Bornesitol,3TBDMS,isomer #7CO[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]1O2426.6Semi standard non polar33892256
(-)-Bornesitol,3TBDMS,isomer #8CO[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)C2433.7Semi standard non polar33892256
(-)-Bornesitol,3TBDMS,isomer #9CO[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)C2426.3Semi standard non polar33892256
(-)-Bornesitol,4TBDMS,isomer #1CO[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)C2639.6Semi standard non polar33892256
(-)-Bornesitol,4TBDMS,isomer #2CO[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)C2644.8Semi standard non polar33892256
(-)-Bornesitol,4TBDMS,isomer #3CO[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]1O[Si](C)(C)C(C)(C)C2635.2Semi standard non polar33892256
(-)-Bornesitol,4TBDMS,isomer #4CO[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)C2644.8Semi standard non polar33892256
(-)-Bornesitol,4TBDMS,isomer #5CO[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]1O2639.6Semi standard non polar33892256
(-)-Bornesitol,5TBDMS,isomer #1CO[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)C2880.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (-)-Bornesitol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0h7i-4900000000-a49a1a34000c6d029ba22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (-)-Bornesitol GC-MS (5 TMS) - 70eV, Positivesplash10-009m-7131590000-80d056ae2a5ea151f2522017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (-)-Bornesitol 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 - (-)-Bornesitol 10V, Positive-QTOFsplash10-0002-0900000000-bb4d2ecdce0dc04b10af2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Bornesitol 20V, Positive-QTOFsplash10-0002-0900000000-49945a3e6e17b3711a452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Bornesitol 40V, Positive-QTOFsplash10-05di-7900000000-0e8b87d7385a80fa9e172016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Bornesitol 10V, Negative-QTOFsplash10-0006-0900000000-93626cc17042696dcb3d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Bornesitol 20V, Negative-QTOFsplash10-0006-1900000000-87660e9bdc50100350712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Bornesitol 40V, Negative-QTOFsplash10-05dr-9500000000-eaebcb725f72fdacd0302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Bornesitol 10V, Negative-QTOFsplash10-0006-1900000000-dfb1192d6d428bf6c9002021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Bornesitol 20V, Negative-QTOFsplash10-052f-9700000000-9adb95852c0c7a246d642021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Bornesitol 40V, Negative-QTOFsplash10-0ab9-9000000000-642c074f3107619845112021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Bornesitol 10V, Positive-QTOFsplash10-0002-0900000000-b2d0614c4acc67892c332021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Bornesitol 20V, Positive-QTOFsplash10-0002-1900000000-a87d8e09ecc6861cfb0c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Bornesitol 40V, Positive-QTOFsplash10-000g-9000000000-9a20e62be6b376adb20f2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004281
KNApSAcK IDC00048928
Chemspider ID10254649
KEGG Compound IDC03659
BioCyc ID1-METHYL-MYO-INOSITOL
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID18427
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1826531
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.. .