| Common Name |
Neohesperidose
| Description |
Neohesperidose is found in citrus. Neohesperidose occurs in plants as disaccharide component of HBH63-H and other glycosidesNeohesperidose belongs to the family of Dihexoses. These are disaccharides containing two hexose carbohydrates.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29523 (Neohesperidose)
| Synonyms |
| Value |
Source |
2-O-(6-Deoxy-a-L-mannopyranosyl)-D-glucose, 9ciHMDB
2-O-alpha-L-Rhamnopyranosyl-D-glucopyranoseHMDB
SophorabioseHMDB
| Chemical Formlia |
C12H22O10
| Average Molecliar Weight |
326.2971
| Monoisotopic Molecliar Weight |
326.121296924
| IUPAC Name |
2-methyl-6-{[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol
| Traditional Name |
neohesperidose
| CAS Registry Number |
17074-02-1
| SMILES |
CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O
| InChI Identifier |
InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3
| InChI Key |
VSRVRBXGIRFARR-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic oxygen compounds
| Sub Class |
Organooxygen compounds
| Direct Parent |
O-glycosyl compounds
| Alternative Parents |
Disaccharides
Oxanes
Secondary alcohols
Hemiacetals
Polyols
Oxacyclic compounds
Acetals
Primary alcohols
Hydrocarbon derivatives
| Substituents |
O-glycosyl compound
Disaccharide
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound
| Molecliar Framework |
Aliphatic heteromonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point191 – 192 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility486.0 mg/mLALOGPS
logP-2.5ALOGPS
logP-3.7ChemAxon
logS0.17ALOGPS
pKa (Strongest Acidic)11.27ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area169.3 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity66.79 m3·mol-1ChemAxon
Polarizability30.8 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Positivesplash10-08ir-0904000000-a1f9749986278510ede6View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-03e9-0900000000-6b9d7c7f967a5fb8827fView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-03di-4900000000-c01fc6d5a87f5af58da6View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-01t9-2934000000-c71d43c2dfd4f78889c9View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-03dj-2900000000-6a9f3dd4d31f4eac899cView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-08mm-9800000000-a45009df1fb33c5fafd5View in MoNA
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000660
| KNApSAcK ID |
C00001143
| Chemspider ID |
4356948
| KEGG Compound ID |
C08244
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29523
| Metagene Link |
HMDB29523
| METLIN ID |
Not Available
| PubChem Compound |
5184980
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Hederagenin
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 9251891
