| Common Name |
Isovitexin 2-O-glucoside
| Description |
Isovitexin 2-O-galactoside is found in cereals and cereal products. Isovitexin 2-O-galactoside is isolated from Secale cereale (rye).
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29484 (Isovitexin 2''-O-glucoside)
| Synonyms |
| Value |
Source |
Meloside aHMDB
| Chemical Formlia |
C27H30O15
| Average Molecliar Weight |
594.5181
| Monoisotopic Molecliar Weight |
594.15847029
| IUPAC Name |
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
| Traditional Name |
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
| CAS Registry Number |
60767-80-8
| SMILES |
OCC1OC(OC2C(O)C(O)C(CO)OC2C2=C(O)C=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C=C2)C(O)C(O)C1O
| InChI Identifier |
InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2
| InChI Key |
RQTTXGQDIROLTQ-UHFFFAOYSA-N
| Chemical Taxonomy |
| Classification |
Not classified
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Food
| Biofunction |
Nutrient
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility6.26 mg/mLALOGPS
logP-0.67ALOGPS
logP-1.8ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)6.2ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area256.29 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity138.45 m3·mol-1ChemAxon
Polarizability57.7 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
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, Positivesplash10-00o1-0100980000-b6771bc1dfe1dda9123cView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-0159-0100910000-ccf230927fb687910496View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-00kb-2497500000-c1d327fffcdaeadb9ffcView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Positivesplash10-00o1-0100980000-b6771bc1dfe1dda9123cView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-0159-0100910000-ccf230927fb687910496View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-00kb-2497500000-c1d327fffcdaeadb9ffcView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-002f-1210590000-edc3e04ca7b495450e91View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-03gl-2514930000-31e4e0ba5a50bc5a7203View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-03gl-6926300000-69f49a65bfccb6e5fad7View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-002f-1210590000-edc3e04ca7b495450e91View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-03gl-2514930000-31e4e0ba5a50bc5a7203View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-03gl-6926300000-69f49a65bfccb6e5fad7View 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 |
FDB016654
| KNApSAcK ID |
C00006219
| Chemspider ID |
286921
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29484
| Metagene Link |
HMDB29484
| METLIN ID |
Not Available
| PubChem Compound |
323971
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Fumarate hydratase-IN-2 (sodium salt)
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: 8621690
