Back to Compounds

Showing Compound 3-Dehydro-L-gulonate (FDB023894)

Record Information
Version1.0
Creation date2011-09-21 00:36:30 UTC
Update date2015-07-21 06:57:55 UTC
Primary IDFDB023894
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Dehydro-L-gulonate
Description3-Dehydro-L-gulonate belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. 3-Dehydro-L-gulonate is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Dehydro-L-gulonate exists in all living organisms, ranging from bacteria to humans.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
3-Dehydro-L-gulonic acidGenerator
L-Xylo-hex-3-ulosonic acidHMDB
3-dehydro-L-gulonic acidhmdb
L-xylo-hex-3-ulosonic acidhmdb
Predicted Properties
PropertyValueSource
Water Solubility105 g/LALOGPS
logP-2.6ALOGPS
logP-2.6ChemAxon
logS-0.27ALOGPS
pKa (Strongest Acidic)3.16ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area135.29 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.58 m³·mol⁻¹ChemAxon
Polarizability16.3 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H10O7
IUPAC name(2S,4R,5S)-2,4,5,6-tetrahydroxy-3-oxohexanoic acid
InChI IdentifierInChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/t2-,3+,5-/m0/s1
InChI KeyWTAHRPBPWHCMHW-LWKDLAHASA-N
Isomeric SMILESOC[C@H](O)[C@@H](O)C(=O)[C@H](O)C(O)=O
Average Molecular Weight194.1394
Monoisotopic Molecular Weight194.042652674
Classification
Description Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentSugar acids and derivatives
Alternative Parents
Substituents
  • Hexose monosaccharide
  • Medium-chain keto acid
  • Beta-keto acid
  • Sugar acid
  • Acyloin
  • Alpha-hydroxy acid
  • Beta-hydroxy ketone
  • Hydroxy acid
  • Keto acid
  • 1,3-dicarbonyl compound
  • Monosaccharide
  • Alpha-hydroxy ketone
  • Ketone
  • Secondary alcohol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Dehydro-L-gulonate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0r29-9200000000-bfa5f284c8a99449827aSpectrum
Predicted GC-MS3-Dehydro-L-gulonate, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ku-4401960000-e7040dc9b253756697acSpectrum
Predicted GC-MS3-Dehydro-L-gulonate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-2900000000-4ee99057131bac58d24b2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0imi-9600000000-abad7f2422697e8886ed2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-7128eed92da683639fe82015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05bu-9800000000-2f48ad5aa2d38b4abf962015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ap0-9500000000-96092591d92e04b163ef2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-9100000000-833ef232e8c397c98dd32015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-9300000000-904e9656bc69e6510b012021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-9100000000-dc8c8d7f3d7b9cbccc902021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-4026211091bf9f90ad002021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-9700000000-a0000aecbfc4c59cdcd52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0cml-9200000000-df3574dae2a7dfc613292021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08fr-9000000000-4d49c4220ff5afa3bdaf2021-09-22View Spectrum
NMRNot Available
ChemSpider ID388406
ChEMBL IDNot Available
KEGG Compound IDC00618
Pubchem Compound ID439273
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB06334
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID35509
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
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