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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-01-30 14:52:50 UTC
Update Date2021-09-14 15:45:01 UTC
HMDB IDHMDB0011632
Secondary Accession Numbers
  • HMDB11632
Metabolite Identification
Common NameL-Iditol
DescriptionL-Iditol, also known as L-idit or D-dulcitol, belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group. L-Iditol exists in all living species, ranging from bacteria to humans. L-Iditol has been detected, but not quantified, in several different foods, such as saffrons, adzuki beans, custard apples, pepper (c. frutescens), and boysenberries. This could make L-iditol a potential biomarker for the consumption of these foods.
Structure
Data?1582752931
Synonyms
ValueSource
(2S,3R,4R,5S)-Hexane-1,2,3,4,5,6-hexolChEBI
L-IditChEBI
Cordycepic acidHMDB
D-DulcitolHMDB
D-GalactitolHMDB
DulciteHMDB
DulcitolHMDB
DulcoseHMDB
GalactitolHMDB
GlucitolHMDB
Hexahydric alcoholHMDB
HexahydroxyhexaneHMDB
HexitolHMDB
Iso-sorbideHMDB
IsotolHMDB
KarionHMDB
L-GulitolHMDB
Manna sugarHMDB
MannitHMDB
ManniteHMDB
MeglumineHMDB
MitobronitolHMDB
SionitHMDB
SiononHMDB
SiosanHMDB
SorboHMDB
SorbolHMDB
IditolHMDB
Chemical FormulaC6H14O6
Average Molecular Weight182.1718
Monoisotopic Molecular Weight182.07903818
IUPAC Name(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
Traditional NameL-iditol
CAS Registry Number488-45-9
SMILES
OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChI Identifier
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1
InChI KeyFBPFZTCFMRRESA-UNTFVMJOSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentSugar alcohols
Alternative Parents
Substituents
  • Sugar alcohol
  • Monosaccharide
  • Secondary alcohol
  • Polyol
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-MetCCS_train_neg129.61530932474
[M-H]-Not Available129.615http://allccs.zhulab.cn/database/detail?ID=AllCCS00000406
Predicted Molecular Properties
PropertyValueSource
Water Solubility229 g/LALOGPS
logP10(-2.7) g/LALOGPS
logP10(-3.7) g/LChemAxon
logS10(0.1) g/LALOGPS
pKa (Strongest Acidic)12.59ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area121.38 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity38.4 m³·mol⁻¹ChemAxon
Polarizability17.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+139.78731661259
DarkChem[M-H]-136.23231661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-IditolOC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO3157.9Standard polar33892256
L-IditolOC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO2029.1Standard non polar33892256
L-IditolOC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO1780.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-Iditol,1TMS,isomer #1C[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO1776.6Semi standard non polar33892256
L-Iditol,1TMS,isomer #2C[Si](C)(C)O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H](O)CO1732.3Semi standard non polar33892256
L-Iditol,1TMS,isomer #3C[Si](C)(C)O[C@H]([C@@H](O)CO)[C@H](O)[C@@H](O)CO1715.4Semi standard non polar33892256
L-Iditol,2TMS,isomer #1C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)CO1810.5Semi standard non polar33892256
L-Iditol,2TMS,isomer #2C[Si](C)(C)OC[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)CO1791.6Semi standard non polar33892256
L-Iditol,2TMS,isomer #3C[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)CO1794.2Semi standard non polar33892256
L-Iditol,2TMS,isomer #4C[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](CO)O[Si](C)(C)C1824.6Semi standard non polar33892256
L-Iditol,2TMS,isomer #5C[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO[Si](C)(C)C1833.2Semi standard non polar33892256
L-Iditol,2TMS,isomer #6C[Si](C)(C)O[C@@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)CO1776.7Semi standard non polar33892256
L-Iditol,2TMS,isomer #7C[Si](C)(C)O[C@@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)CO1778.2Semi standard non polar33892256
L-Iditol,2TMS,isomer #8C[Si](C)(C)O[C@@H](CO)[C@@H](O)[C@H](O)[C@H](CO)O[Si](C)(C)C1801.6Semi standard non polar33892256
L-Iditol,2TMS,isomer #9C[Si](C)(C)O[C@H]([C@@H](O)CO)[C@H](O[Si](C)(C)C)[C@@H](O)CO1751.7Semi standard non polar33892256
L-Iditol,3TMS,isomer #1C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)CO1833.7Semi standard non polar33892256
L-Iditol,3TMS,isomer #10C[Si](C)(C)O[C@@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](CO)O[Si](C)(C)C1834.9Semi standard non polar33892256
L-Iditol,3TMS,isomer #2C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)CO1852.4Semi standard non polar33892256
L-Iditol,3TMS,isomer #3C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H](CO)O[Si](C)(C)C1863.9Semi standard non polar33892256
L-Iditol,3TMS,isomer #4C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)CO[Si](C)(C)C1875.8Semi standard non polar33892256
L-Iditol,3TMS,isomer #5C[Si](C)(C)OC[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)CO1836.3Semi standard non polar33892256
L-Iditol,3TMS,isomer #6C[Si](C)(C)OC[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](CO)O[Si](C)(C)C1844.6Semi standard non polar33892256
L-Iditol,3TMS,isomer #7C[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C1859.1Semi standard non polar33892256
L-Iditol,3TMS,isomer #8C[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C1855.8Semi standard non polar33892256
L-Iditol,3TMS,isomer #9C[Si](C)(C)O[C@@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)CO1833.0Semi standard non polar33892256
L-Iditol,4TMS,isomer #1C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)CO1880.0Semi standard non polar33892256
L-Iditol,4TMS,isomer #2C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](CO)O[Si](C)(C)C1872.6Semi standard non polar33892256
L-Iditol,4TMS,isomer #3C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)CO[Si](C)(C)C1894.2Semi standard non polar33892256
L-Iditol,4TMS,isomer #4C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C1875.4Semi standard non polar33892256
L-Iditol,4TMS,isomer #5C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C1890.0Semi standard non polar33892256
L-Iditol,4TMS,isomer #6C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C1903.4Semi standard non polar33892256
L-Iditol,4TMS,isomer #7C[Si](C)(C)OC[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C1865.0Semi standard non polar33892256
L-Iditol,4TMS,isomer #8C[Si](C)(C)OC[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C1880.4Semi standard non polar33892256
L-Iditol,4TMS,isomer #9C[Si](C)(C)O[C@@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C1852.9Semi standard non polar33892256
L-Iditol,5TMS,isomer #1C[Si](C)(C)OC[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)C1905.0Semi standard non polar33892256
L-Iditol,5TMS,isomer #2C[Si](C)(C)OC[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)C1877.2Semi standard non polar33892256
L-Iditol,5TMS,isomer #3C[Si](C)(C)OC[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)C1895.0Semi standard non polar33892256
L-Iditol,6TMS,isomer #1C[Si](C)(C)OC[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)C1979.4Semi standard non polar33892256
L-Iditol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO2030.5Semi standard non polar33892256
L-Iditol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H](O)CO1981.0Semi standard non polar33892256
L-Iditol,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H]([C@@H](O)CO)[C@H](O)[C@@H](O)CO1960.1Semi standard non polar33892256
L-Iditol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)CO2252.8Semi standard non polar33892256
L-Iditol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)CO2239.5Semi standard non polar33892256
L-Iditol,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO2249.2Semi standard non polar33892256
L-Iditol,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](CO)O[Si](C)(C)C(C)(C)C2274.2Semi standard non polar33892256
L-Iditol,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO[Si](C)(C)C(C)(C)C2274.6Semi standard non polar33892256
L-Iditol,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)CO2239.9Semi standard non polar33892256
L-Iditol,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO2240.9Semi standard non polar33892256
L-Iditol,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](O)[C@H](O)[C@H](CO)O[Si](C)(C)C(C)(C)C2257.3Semi standard non polar33892256
L-Iditol,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@H]([C@@H](O)CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO2225.9Semi standard non polar33892256
L-Iditol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[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)CO2488.3Semi standard non polar33892256
L-Iditol,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](CO)O[Si](C)(C)C(C)(C)C2535.7Semi standard non polar33892256
L-Iditol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[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)CO2515.2Semi standard non polar33892256
L-Iditol,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[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)C2537.9Semi standard non polar33892256
L-Iditol,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[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)C2524.3Semi standard non polar33892256
L-Iditol,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[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)CO2510.6Semi standard non polar33892256
L-Iditol,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC[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)C2550.6Semi standard non polar33892256
L-Iditol,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC[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)C2534.5Semi standard non polar33892256
L-Iditol,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC[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)C2541.7Semi standard non polar33892256
L-Iditol,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO2514.6Semi standard non polar33892256
L-Iditol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[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)CO2735.0Semi standard non polar33892256
L-Iditol,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[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)C2760.7Semi standard non polar33892256
L-Iditol,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[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)C2754.9Semi standard non polar33892256
L-Iditol,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[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)C2759.0Semi standard non polar33892256
L-Iditol,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[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)C2767.4Semi standard non polar33892256
L-Iditol,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC[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)C2767.7Semi standard non polar33892256
L-Iditol,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC[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)C2755.4Semi standard non polar33892256
L-Iditol,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC[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)C2756.0Semi standard non polar33892256
L-Iditol,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@@H](CO)[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)C2743.5Semi standard non polar33892256
L-Iditol,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[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)C2965.2Semi standard non polar33892256
L-Iditol,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[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)C2966.5Semi standard non polar33892256
L-Iditol,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[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)C2957.9Semi standard non polar33892256
L-Iditol,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[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)C3191.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - L-Iditol GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (6 TMS)splash10-0gba-0931000000-50226a33e0e29a4705102014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Iditol GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (n TMS)splash10-00di-9840000000-8f74ce0488cf916bd7d82014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Iditol GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (n TMS)splash10-00di-9840000000-8e49f8e2140e97ecd4402014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Iditol GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (6 TMS)splash10-00di-9831000000-b584a0f43c4b8154d9862014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Iditol GC-EI-TOF (Non-derivatized)splash10-0gba-0931000000-50226a33e0e29a4705102017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Iditol GC-EI-TOF (Non-derivatized)splash10-00di-9840000000-8f74ce0488cf916bd7d82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Iditol GC-EI-TOF (Non-derivatized)splash10-00di-9840000000-8e49f8e2140e97ecd4402017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Iditol GC-EI-TOF (Non-derivatized)splash10-00di-9831000000-b584a0f43c4b8154d9862017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Iditol GC-MS (Non-derivatized) - 70eV, Positivesplash10-03k9-9500000000-97c5853d3e9b96f9d0542016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Iditol GC-MS (6 TMS) - 70eV, Positivesplash10-0a6s-7141193000-dcd9245e12314ee0ced42017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Iditol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Iditol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Iditol LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative-QTOFsplash10-0089-5900000000-4fcc782a5033639b823b2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Iditol LC-ESI-QTOF , negative-QTOFsplash10-0089-5900000000-4fcc782a5033639b823b2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Iditol 10V, Positive-QTOFsplash10-001i-2900000000-ef92b9091ecf5d15cdee2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Iditol 20V, Positive-QTOFsplash10-03di-9300000000-47f19bd4e51bff7265362016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Iditol 40V, Positive-QTOFsplash10-03dl-9100000000-60d5147d8e349337fe972016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Iditol 10V, Negative-QTOFsplash10-07ju-8900000000-36f0fe0f346a6424162a2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Iditol 20V, Negative-QTOFsplash10-0c0c-9200000000-36e85b5ec098a45204c32016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Iditol 40V, Negative-QTOFsplash10-0btc-9000000000-77703ee971336704163f2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Iditol 10V, Negative-QTOFsplash10-0kar-7900000000-e793b825c7e693e0b2442021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Iditol 20V, Negative-QTOFsplash10-0a4i-9000000000-8422ff5a519738da63af2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Iditol 40V, Negative-QTOFsplash10-0a4l-9000000000-384472ca3ed0c588c3192021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Iditol 10V, Positive-QTOFsplash10-0002-3900000000-6801fbed6b67e0df2d202021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Iditol 20V, Positive-QTOFsplash10-03dl-9000000000-4454dcd4b817c183328b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Iditol 40V, Positive-QTOFsplash10-0007-9000000000-127cb146a26be74d7f9a2021-09-23Wishart 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
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Irritable bowel syndrome
details
Associated Disorders and Diseases
Disease References
Irritable bowel syndrome
  1. Ponnusamy K, Choi JN, Kim J, Lee SY, Lee CH: Microbial community and metabolomic comparison of irritable bowel syndrome faeces. J Med Microbiol. 2011 Jun;60(Pt 6):817-27. doi: 10.1099/jmm.0.028126-0. Epub 2011 Feb 17. [PubMed:21330412 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028331
KNApSAcK IDNot Available
Chemspider ID4573729
KEGG Compound IDC01507
BioCyc IDCPD-369
BiGG IDNot Available
Wikipedia LinkIditol
METLIN IDNot Available
PubChem Compound5460044
PDB IDNot Available
ChEBI ID18202
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available

Enzymes

General function:
Involved in zinc ion binding
Specific function:
Converts sorbitol to fructose. Part of the polyol pathway that plays an important role in sperm physiology. May play a role in the sperm motility by providing an energetic source for sperm (By similarity).
Gene Name:
SORD
Uniprot ID:
Q00796
Molecular weight:
38324.25
Reactions
L-Iditol + NAD → L-Sorbose + NADHdetails