| Common Name |
Kaempferol 3-O-sophorotrioside 7-O-sophoroside
| Description |
Kaempferol 3-O-sophorotrioside 7-O-sophoroside is a constituent of Brassica oleracea var. costata (tronchuda cabbage) [CCD].Kaempferol 3-O-sophorotrioside 7-O-sophoroside belongs to the family of Flavonoid O-Glycosides. These are compounds containing a carbohydrate moiety which is o-glycosidically linked to one of the flavonoid backbones (2-phenylchromen-4-one, 3-phenylchromen-4-one or 4-phenylcoumarin).
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29264 (Kaempferol 3-O-sophorotrioside 7-O-sophoroside)
| Synonyms |
| Value |
Source |
Kaempferol 3-sophorotrioside 7-sophorosideHMDB
| Chemical Formlia |
C45H60O31
| Average Molecliar Weight |
1096.9393
| Monoisotopic Molecliar Weight |
1096.311855202
| IUPAC Name |
7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
| Traditional Name |
7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
| CAS Registry Number |
Not Available
| SMILES |
OCC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O
| InChI Identifier |
InChI=1S/C45H60O31/c46-7-17-23(53)29(59)34(64)41(68-17)74-38-31(61)25(55)19(9-48)70-43(38)66-14-5-15(52)22-16(6-14)67-36(12-1-3-13(51)4-2-12)37(28(22)58)73-44-40(33(63)27(57)20(10-49)71-44)76-45-39(32(62)26(56)21(11-50)72-45)75-42-35(65)30(60)24(54)18(8-47)69-42/h1-6,17-21,23-27,29-35,38-57,59-65H,7-11H2
| InChI Key |
DLZIWIUFISZZLL-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
| Kingdom |
Organic compounds
| Super Class |
Phenylpropanoids and polyketides
| Class |
Flavonoids
| Sub Class |
Flavonoid glycosides
| Direct Parent |
Flavonoid-7-O-glycosides
| Alternative Parents |
Oligosaccharides
Flavonoid-3-O-glycosides
Flavones
5-hydroxyflavonoids
4-hydroxyflavonoids
Phenolic glycosides
O-glycosyl compounds
Chromones
Pyranones and derivatives
Phenols and derivatives
Oxanes
Vinylogous acids
Heteroaromatic compounds
Secondary alcohols
1,2-diols
Oxacyclic compounds
Acetals
Primary alcohols
Hydrocarbon derivatives
| Substituents |
Oligosaccharide
Flavonoid-7-o-glycoside
Flavonoid-3-o-glycoside
Hydroxyflavonoid
Flavone
5-hydroxyflavonoid
4'-hydroxyflavonoid
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Pyranone
Phenol
Benzenoid
Pyran
Oxane
Saccharide
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Polyol
1,2-diol
Oxacycle
Organoheterocyclic compound
Acetal
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic 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 PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility40.4 mg/mLALOGPS
logP-1.2ALOGPS
logP-7.4ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)8.1ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count31ChemAxon
Hydrogen Donor Count19ChemAxon
Polar Surface Area502.97 Å2ChemAxon
Rotatable Bond Count16ChemAxon
Refractivity236.68 m3·mol-1ChemAxon
Polarizability102.98 Å3ChemAxon
Number of Rings8ChemAxon
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, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| 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 |
342
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000180
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29264
| Metagene Link |
HMDB29264
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: CPI-637
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 21931717
