1.0
2019-08-26 17:00:35 UTC
2019-11-26 03:24:12 UTC
FDB093501
kaempferol 3-rhamnoside-7-glucoside
C20H18O6
354.358
354.1103383
5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one
5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one
[H][C@]1(CC2=CC3=C(OCO3)C=C2)COC(=O)[C@]1([H])CC1=CC2=C(OCO2)C=C1
InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m0/s1
DDWGQGZPYDSYEL-LSDHHAIUSA-N
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.
Flavonoid-7-O-glycosides
Organic compounds
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Aromatic heteropolycyclic compounds
1-hydroxy-2-unsubstituted benzenoids
1-hydroxy-4-unsubstituted benzenoids
4'-hydroxyflavonoids
5-hydroxyflavonoids
Acetals
Benzene and substituted derivatives
Chromones
Flavones
Flavonoid-3-O-glycosides
Heteroaromatic compounds
Hydrocarbon derivatives
Monosaccharides
O-glycosyl compounds
Organic oxides
Oxacyclic compounds
Oxanes
Phenolic glycosides
Polyols
Primary alcohols
Pyranones and derivatives
Secondary alcohols
Vinylogous acids
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Acetal
Alcohol
Aromatic heteropolycyclic compound
Benzenoid
Benzopyran
Chromone
Flavone
Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
Glycosyl compound
Heteroaromatic compound
Hydrocarbon derivative
Hydroxyflavonoid
Monocyclic benzene moiety
Monosaccharide
O-glycosyl compound
Organic oxide
Organic oxygen compound
Organoheterocyclic compound
Organooxygen compound
Oxacycle
Oxane
Phenol
Phenolic glycoside
Polyol
Primary alcohol
Pyran
Pyranone
Secondary alcohol
Vinylogous acid
Flavones and Flavonols
logp
-0.17
logs
-2.36
solubility
2.57e+00 g/l
logp
-1.1
pka_strongest_acidic
7.08
pka_strongest_basic
-3.6
iupac
5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one
average_mass
354.358
mono_mass
354.1103383
smiles
[H][C@]1(CC2=CC3=C(OCO3)C=C2)COC(=O)[C@]1([H])CC1=CC2=C(OCO2)C=C1
formula
C20H18O6
inchi
InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m0/s1
inchikey
DDWGQGZPYDSYEL-LSDHHAIUSA-N
polar_surface_area
245.29
refractivity
137.9
polarizability
57.16
rotatable_bond_count
6
acceptor_count
15
donor_count
9
physiological_charge
0
formal_charge
0
Specdb::MsMs
3609136
Specdb::MsMs
3609137
Specdb::MsMs
3609138
Specdb::MsMs
3609139
Specdb::MsMs
3609140
Specdb::MsMs
3609141
Amaranth
Type 1
specific
Amaranthus
3564
Annual wild rice
Type 1
specific
Zizania aquatica
75727
Barley
Type 1
specific
Hordeum vulgare
4513
Breakfast cereal
Type 2
specific
Bulgur
Type 2
specific
Cereals and cereal products
Unknown
generic
Common buckwheat
Type 1
specific
Fagopyrum esculentum
3617
Common wheat
Type 1
specific
Triticum aestivum
4565
Corn
Type 1
specific
Zea mays
4577
Flour
Type 2
specific
Hard wheat
Type 1
specific
Triticum durum
4567
Millet
Type 1
specific
Panicum miliaceum
4540
Oat
Type 1
specific
Avena sativa
4498
Oriental wheat
Type 1
specific
Triticum turanicum
376534
Quinoa
Type 1
specific
Chenopodium quinoa
63459
Red rice
Type 1
specific
Oryza rufipogon
4529
Rice
Type 1
specific
Oryza sativa
4530
Rye
Type 1
specific
Secale cereale
4550
Sorghum
Type 1
specific
Sorghum bicolor
4558
Soy bean
Type 1
specific
Glycine max
3847
Spelt
Type 1
specific
Triticum spelta
58933
Tartary buckwheat
Type 1
specific
Fagopyrum tataricum
62330
Teff
Type 1
specific
Eragrostis tef
110835
Triticale
Type 1
specific
X Triticosecale rimpaui
Wheat
Type 1
specific
Triticum
4564
Wild rice
Type 1
specific
Zizania
15949