Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2019-10-11 16:37:07 UTC
Update Date2022-03-07 03:18:19 UTC
HMDB IDHMDB0240555
Secondary Accession NumbersNone
Metabolite Identification
Common NameRhamnitol
DescriptionRhamnitol belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. Rhamnitol exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on Rhamnitol.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC6H14O5
Average Molecular Weight166.1724
Monoisotopic Molecular Weight166.084123558
IUPAC Name(2S,3S,4S,5S)-hexane-1,2,3,4,5-pentol
Traditional Name(2S,3S,4S,5S)-hexane-1,2,3,4,5-pentol
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)CO
InChI Identifier
InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4-,5-,6-/m0/s1
InChI KeySKCKOFZKJLZSFA-BXKVDMCESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentHexoses
Alternative Parents
Substituents
  • Hexose monosaccharide
  • Fatty alcohol
  • Fatty acyl
  • Secondary alcohol
  • Polyol
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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-2.2ALOGPS
logP-2.7ChemAxon
logS0.46ALOGPS
pKa (Strongest Acidic)12.7ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area101.15 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity36.86 m³·mol⁻¹ChemAxon
Polarizability16.25 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+140.01230932474
DeepCCS[M-H]-137.64230932474
DeepCCS[M-2H]-172.20630932474
DeepCCS[M+Na]+146.44930932474
AllCCS[M+H]+139.632859911
AllCCS[M+H-H2O]+135.732859911
AllCCS[M+NH4]+143.232859911
AllCCS[M+Na]+144.332859911
AllCCS[M-H]-131.032859911
AllCCS[M+Na-2H]-132.832859911
AllCCS[M+HCOO]-134.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Rhamnitol[H][C@@](C)(O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)CO3164.5Standard polar33892256
Rhamnitol[H][C@@](C)(O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)CO1570.9Standard non polar33892256
Rhamnitol[H][C@@](C)(O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)CO1463.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Rhamnitol,1TMS,isomer #1C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H](O)CO1537.2Semi standard non polar33892256
Rhamnitol,1TMS,isomer #2C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O)CO1500.4Semi standard non polar33892256
Rhamnitol,1TMS,isomer #3C[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)CO1503.2Semi standard non polar33892256
Rhamnitol,1TMS,isomer #4C[C@H](O)[C@H](O)[C@@H](O)[C@H](CO)O[Si](C)(C)C1508.2Semi standard non polar33892256
Rhamnitol,1TMS,isomer #5C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO[Si](C)(C)C1555.3Semi standard non polar33892256
Rhamnitol,2TMS,isomer #1C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O)CO1585.7Semi standard non polar33892256
Rhamnitol,2TMS,isomer #10C[C@H](O)[C@H](O)[C@@H](O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C1593.2Semi standard non polar33892256
Rhamnitol,2TMS,isomer #2C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)CO1586.1Semi standard non polar33892256
Rhamnitol,2TMS,isomer #3C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H](CO)O[Si](C)(C)C1609.4Semi standard non polar33892256
Rhamnitol,2TMS,isomer #4C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H](O)CO[Si](C)(C)C1633.4Semi standard non polar33892256
Rhamnitol,2TMS,isomer #5C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)CO1558.9Semi standard non polar33892256
Rhamnitol,2TMS,isomer #6C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO)O[Si](C)(C)C1588.8Semi standard non polar33892256
Rhamnitol,2TMS,isomer #7C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O)CO[Si](C)(C)C1603.0Semi standard non polar33892256
Rhamnitol,2TMS,isomer #8C[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C1562.5Semi standard non polar33892256
Rhamnitol,2TMS,isomer #9C[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C1585.8Semi standard non polar33892256
Rhamnitol,3TMS,isomer #1C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)CO1664.0Semi standard non polar33892256
Rhamnitol,3TMS,isomer #10C[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C1652.2Semi standard non polar33892256
Rhamnitol,3TMS,isomer #2C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO)O[Si](C)(C)C1683.1Semi standard non polar33892256
Rhamnitol,3TMS,isomer #3C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O)CO[Si](C)(C)C1691.9Semi standard non polar33892256
Rhamnitol,3TMS,isomer #4C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C1666.9Semi standard non polar33892256
Rhamnitol,3TMS,isomer #5C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C1682.0Semi standard non polar33892256
Rhamnitol,3TMS,isomer #6C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C1687.4Semi standard non polar33892256
Rhamnitol,3TMS,isomer #7C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C1646.6Semi standard non polar33892256
Rhamnitol,3TMS,isomer #8C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C1658.1Semi standard non polar33892256
Rhamnitol,3TMS,isomer #9C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C1667.7Semi standard non polar33892256
Rhamnitol,4TMS,isomer #1C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C1713.3Semi standard non polar33892256
Rhamnitol,4TMS,isomer #2C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C1711.7Semi standard non polar33892256
Rhamnitol,4TMS,isomer #3C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C1729.1Semi standard non polar33892256
Rhamnitol,4TMS,isomer #4C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C1721.2Semi standard non polar33892256
Rhamnitol,4TMS,isomer #5C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C1692.2Semi standard non polar33892256
Rhamnitol,5TMS,isomer #1C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C1796.1Semi standard non polar33892256
Rhamnitol,1TBDMS,isomer #1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H](O)CO1792.5Semi standard non polar33892256
Rhamnitol,1TBDMS,isomer #2C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)CO1756.5Semi standard non polar33892256
Rhamnitol,1TBDMS,isomer #3C[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO1747.3Semi standard non polar33892256
Rhamnitol,1TBDMS,isomer #4C[C@H](O)[C@H](O)[C@@H](O)[C@H](CO)O[Si](C)(C)C(C)(C)C1758.5Semi standard non polar33892256
Rhamnitol,1TBDMS,isomer #5C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO[Si](C)(C)C(C)(C)C1795.1Semi standard non polar33892256
Rhamnitol,2TBDMS,isomer #1C[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)CO2052.8Semi standard non polar33892256
Rhamnitol,2TBDMS,isomer #10C[C@H](O)[C@H](O)[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2051.5Semi standard non polar33892256
Rhamnitol,2TBDMS,isomer #2C[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)CO2052.1Semi standard non polar33892256
Rhamnitol,2TBDMS,isomer #3C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H](CO)O[Si](C)(C)C(C)(C)C2063.5Semi standard non polar33892256
Rhamnitol,2TBDMS,isomer #4C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H](O)CO[Si](C)(C)C(C)(C)C2082.8Semi standard non polar33892256
Rhamnitol,2TBDMS,isomer #5C[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)CO2046.0Semi standard non polar33892256
Rhamnitol,2TBDMS,isomer #6C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](CO)O[Si](C)(C)C(C)(C)C2055.2Semi standard non polar33892256
Rhamnitol,2TBDMS,isomer #7C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)CO[Si](C)(C)C(C)(C)C2064.7Semi standard non polar33892256
Rhamnitol,2TBDMS,isomer #8C[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)O[Si](C)(C)C(C)(C)C2039.9Semi standard non polar33892256
Rhamnitol,2TBDMS,isomer #9C[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO[Si](C)(C)C(C)(C)C2042.4Semi standard non polar33892256
Rhamnitol,3TBDMS,isomer #1C[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)CO2338.2Semi standard non polar33892256
Rhamnitol,3TBDMS,isomer #10C[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2317.0Semi standard non polar33892256
Rhamnitol,3TBDMS,isomer #2C[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](CO)O[Si](C)(C)C(C)(C)C2352.9Semi standard non polar33892256
Rhamnitol,3TBDMS,isomer #3C[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)CO[Si](C)(C)C(C)(C)C2364.6Semi standard non polar33892256
Rhamnitol,3TBDMS,isomer #4C[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](CO)O[Si](C)(C)C(C)(C)C2346.7Semi standard non polar33892256
Rhamnitol,3TBDMS,isomer #5C[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)CO[Si](C)(C)C(C)(C)C2359.0Semi standard non polar33892256
Rhamnitol,3TBDMS,isomer #6C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2353.4Semi standard non polar33892256
Rhamnitol,3TBDMS,isomer #7C[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](CO)O[Si](C)(C)C(C)(C)C2350.4Semi standard non polar33892256
Rhamnitol,3TBDMS,isomer #8C[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)CO[Si](C)(C)C(C)(C)C2347.0Semi standard non polar33892256
Rhamnitol,3TBDMS,isomer #9C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2348.7Semi standard non polar33892256
Rhamnitol,4TBDMS,isomer #1C[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](CO)O[Si](C)(C)C(C)(C)C2581.9Semi standard non polar33892256
Rhamnitol,4TBDMS,isomer #2C[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)CO[Si](C)(C)C(C)(C)C2588.8Semi standard non polar33892256
Rhamnitol,4TBDMS,isomer #3C[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](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2581.8Semi standard non polar33892256
Rhamnitol,4TBDMS,isomer #4C[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](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2572.1Semi standard non polar33892256
Rhamnitol,4TBDMS,isomer #5C[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](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2569.1Semi standard non polar33892256
Rhamnitol,5TBDMS,isomer #1C[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](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2817.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Rhamnitol GC-MS (Non-derivatized) - 70eV, Positivesplash10-08i4-9200000000-3a42655db4c6b3b25ee12017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Rhamnitol 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 - Rhamnitol 10V, Positive-QTOFsplash10-014j-2900000000-463f4e1f1d486497d5602017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhamnitol 20V, Positive-QTOFsplash10-03di-9200000000-fb9f300d77597175c3df2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhamnitol 40V, Positive-QTOFsplash10-0c34-9100000000-6cc0dec25147f2b648c42017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhamnitol 10V, Negative-QTOFsplash10-0q4u-9600000000-e7f8dfef9f48d5a5b4eb2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhamnitol 20V, Negative-QTOFsplash10-0abi-9100000000-bd90159018ee17a9dd112017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhamnitol 40V, Negative-QTOFsplash10-0a4l-9000000000-dfa74e5cf5a1e54779df2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhamnitol 10V, Negative-QTOFsplash10-0a4i-9100000000-63d1691aca3580be70902021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhamnitol 20V, Negative-QTOFsplash10-0a4i-9000000000-a19de9ed1d1597de31962021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhamnitol 40V, Negative-QTOFsplash10-052f-9000000000-47be8d90f154e19b82622021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhamnitol 10V, Positive-QTOFsplash10-001i-3900000000-6ef483fe0c4e1248427d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhamnitol 20V, Positive-QTOFsplash10-06r6-9000000000-a4f6fa49e19d8bd6c5792021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhamnitol 40V, Positive-QTOFsplash10-0005-9000000000-868418a234f8b5d59b582021-09-24Wishart 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
Biological Properties
Cellular LocationsNot Available
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 IDDB02399
Phenol Explorer Compound IDNot Available
FooDB IDFDB093752
KNApSAcK IDNot Available
Chemspider ID392801
KEGG Compound IDNot Available
BioCyc IDCPD0-1114
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound445052
PDB IDRNT
ChEBI ID45530
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