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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:03 UTC
Update Date2022-03-07 02:53:05 UTC
HMDB IDHMDB0031727
Secondary Accession Numbers
  • HMDB31727
Metabolite Identification
Common NameAlphachloralose
DescriptionAlphachloralose, also known as glucochloralose or beta chloralose, belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn. Based on a literature review a small amount of articles have been published on Alphachloralose.
Structure
Data?1563862162
Synonyms
ValueSource
AnhydroglucochloralMeSH
GlucochloraloseMeSH
beta ChloraloseMeSH
beta-ChloraloseMeSH
alpha ChloraloseMeSH
alpha-ChloraloseMeSH
GlucochloralMeSH
5-(2'-Formylethyl)-4,6-dihydroxypicolinateHMDB
5-(beta-Formylethyl)-4,6-dihydroxypicolinateHMDB
a-FormHMDB
Chloralose, 8ci, bsi, inn, isoHMDB
Chloralose-alphaHMDB
Chlorlose-alphaHMDB
ChloraloseMeSH, HMDB
Chemical FormulaC8H11Cl3O6
Average Molecular Weight309.528
Monoisotopic Molecular Weight307.962121205
IUPAC Name1-[6-hydroxy-2-(trichloromethyl)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
Traditional Namechloralose
CAS Registry Number15879-93-3
SMILES
OCC(O)C1OC2OC(OC2C1O)C(Cl)(Cl)Cl
InChI Identifier
InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2
InChI KeyOJYGBLRPYBAHRT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentMonosaccharides
Alternative Parents
Substituents
  • Monosaccharide
  • Tetrahydrofuran
  • Meta-dioxolane
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point187 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility4.44 mg/mL at 15 °CNot Available
LogP1.02Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility23.9 g/LALOGPS
logP0.19ALOGPS
logP0.083ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)12.8ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area88.38 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity58.15 m³·mol⁻¹ChemAxon
Polarizability26.12 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+154.74930932474
DeepCCS[M-H]-152.39130932474
DeepCCS[M-2H]-186.12730932474
DeepCCS[M+Na]+161.05930932474
AllCCS[M+H]+161.032859911
AllCCS[M+H-H2O]+157.832859911
AllCCS[M+NH4]+163.932859911
AllCCS[M+Na]+164.732859911
AllCCS[M-H]-158.432859911
AllCCS[M+Na-2H]-158.832859911
AllCCS[M+HCOO]-159.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AlphachloraloseOCC(O)C1OC2OC(OC2C1O)C(Cl)(Cl)Cl3811.7Standard polar33892256
AlphachloraloseOCC(O)C1OC2OC(OC2C1O)C(Cl)(Cl)Cl2152.2Standard non polar33892256
AlphachloraloseOCC(O)C1OC2OC(OC2C1O)C(Cl)(Cl)Cl2115.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Alphachloralose,1TMS,isomer #1C[Si](C)(C)OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O2224.4Semi standard non polar33892256
Alphachloralose,1TMS,isomer #2C[Si](C)(C)OC(CO)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O2204.8Semi standard non polar33892256
Alphachloralose,1TMS,isomer #3C[Si](C)(C)OC1C(C(O)CO)OC2OC(C(Cl)(Cl)Cl)OC212184.9Semi standard non polar33892256
Alphachloralose,2TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O2199.0Semi standard non polar33892256
Alphachloralose,2TMS,isomer #2C[Si](C)(C)OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O[Si](C)(C)C2223.2Semi standard non polar33892256
Alphachloralose,2TMS,isomer #3C[Si](C)(C)OC(CO)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O[Si](C)(C)C2200.7Semi standard non polar33892256
Alphachloralose,3TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O[Si](C)(C)C2168.9Semi standard non polar33892256
Alphachloralose,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O2456.3Semi standard non polar33892256
Alphachloralose,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CO)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O2452.0Semi standard non polar33892256
Alphachloralose,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(C(O)CO)OC2OC(C(Cl)(Cl)Cl)OC212443.7Semi standard non polar33892256
Alphachloralose,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O2670.5Semi standard non polar33892256
Alphachloralose,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O[Si](C)(C)C(C)(C)C2686.9Semi standard non polar33892256
Alphachloralose,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(CO)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O[Si](C)(C)C(C)(C)C2677.1Semi standard non polar33892256
Alphachloralose,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O[Si](C)(C)C(C)(C)C2855.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Alphachloralose GC-MS (Non-derivatized) - 70eV, Positivesplash10-0m2c-9410000000-b84f9122f62edd1856f32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Alphachloralose GC-MS (3 TMS) - 70eV, Positivesplash10-00b9-4429200000-03a6938045077c7cf7a02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Alphachloralose GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Alphachloralose GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Alphachloralose GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Alphachloralose GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Alphachloralose GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Alphachloralose GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Alphachloralose GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Alphachloralose GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Alphachloralose GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Alphachloralose GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Alphachloralose GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alphachloralose 10V, Positive-QTOFsplash10-066r-1948000000-a381285adf2c0594ee8b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alphachloralose 20V, Positive-QTOFsplash10-03dl-2910000000-d4e2b8f130764d6d6cf72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alphachloralose 40V, Positive-QTOFsplash10-066r-8900000000-99b4524ed900383781af2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alphachloralose 10V, Negative-QTOFsplash10-0a4j-8289000000-8a7eb1f61146bcc039972017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alphachloralose 20V, Negative-QTOFsplash10-0a4v-7392000000-26d1f20a7f2e0fe11c972017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alphachloralose 40V, Negative-QTOFsplash10-0007-9100000000-89cda4ce8629c6e27eff2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alphachloralose 10V, Positive-QTOFsplash10-0a4i-0009000000-dcd03ce4245d2addd45d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alphachloralose 20V, Positive-QTOFsplash10-0a4i-0129000000-01d38cc63be9718910712021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alphachloralose 40V, Positive-QTOFsplash10-03di-9100000000-ba0a79335203762645042021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alphachloralose 10V, Negative-QTOFsplash10-0a4i-0009000000-674b7a6f51c4b05a4e642021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alphachloralose 20V, Negative-QTOFsplash10-0a4i-7479000000-07a66209914424c07e8d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alphachloralose 40V, Negative-QTOFsplash10-0006-9551000000-8cc0f4f3e41870223e142021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID5414376
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChloralose
METLIN IDNot Available
PubChem Compound7057995
PDB IDNot Available
ChEBI IDNot Available
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .