1.0
2010-04-08 22:12:57 UTC
2020-02-24 19:11:07 UTC
FDB017202
Delphinidin 3-galactoside
Isolated from Empetrum nigrum, Nymphaea x marliacea and other plant subspecies [CCD]. Delphinidin 3-galactoside is found in many foods, some of which are red raspberry, summer grape, bilberry, and lingonberry.
Delphinidin 3-galactoside
Delphinidin 3-O-beta-D-galactopyranoside
Delphinidin 3-O-galactoside
Empetrin
C21H21O12
465.3842
465.103301136
5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
68852-84-6
OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O
InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1
XENHPQQLDPAYIJ-UHFFFAOYSA-O
belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
Diterpene glycosides
Organic compounds
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Aliphatic heteropolycyclic compounds
Acetals
Carbonyl compounds
Carboxylic acid esters
Diterpenoids
Fatty acyl glycosides
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
O-glycosyl compounds
Oligosaccharides
Organic oxides
Oxacyclic compounds
Oxanes
Polyols
Primary alcohols
Secondary alcohols
Acetal
Alcohol
Aliphatic heteropolycyclic compound
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Diterpene glycoside
Diterpenoid
Fatty acyl
Fatty acyl glycoside
Glycosyl compound
Hydrocarbon derivative
Monocarboxylic acid or derivatives
O-glycosyl compound
Oligosaccharide
Organic oxide
Organic oxygen compound
Organoheterocyclic compound
Organooxygen compound
Oxacycle
Oxane
Polyol
Primary alcohol
Secondary alcohol
logp
0.93
logs
-2.77
solubility
8.54e-01 g/l
melting_point
Mp 185 dec. (anhyd.)
logp
0.1
pka_strongest_acidic
6.37
pka_strongest_basic
-3.6
iupac
5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
average_mass
465.3842
mono_mass
465.103301136
smiles
OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O
formula
C21H21O12
inchi
InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1
inchikey
XENHPQQLDPAYIJ-UHFFFAOYSA-O
polar_surface_area
213.67
refractivity
118.24
polarizability
43.56
rotatable_bond_count
4
acceptor_count
12
donor_count
9
physiological_charge
0
formal_charge
1
Specdb::MsMs
64113
Specdb::MsMs
64114
Specdb::MsMs
64115
Specdb::MsMs
121179
Specdb::MsMs
121180
Specdb::MsMs
121181
Specdb::MsMs
2777159
Specdb::MsMs
2777160
Specdb::MsMs
2777161
Specdb::CMs
54268
Specdb::CMs
60559
Specdb::CMs
157658
Specdb::CMs
158945
Specdb::CMs
158947
Specdb::CMs
158949
Specdb::CMs
158951
Specdb::CMs
158954
Specdb::CMs
158955
Specdb::CMs
158957
Specdb::CMs
158959
Specdb::CMs
158961
Specdb::CMs
158962
Specdb::CMs
158965
Specdb::CMs
158967
Specdb::CMs
158969
Specdb::CMs
158971
Specdb::CMs
158973
Specdb::CMs
280256
Amaranth
Type 1
specific
Amaranthus
3564
American cranberry
Type 1
specific
Vaccinium macrocarpon
13750
0.0
0.0
0.0
mg/100 g
Annual wild rice
Type 1
specific
Zizania aquatica
75727
Barley
Type 1
specific
Hordeum vulgare
4513
Bilberry
Type 1
specific
Vaccinium myrtillus
180763
75.4
75.4
75.4
mg/100 g
Black chokeberry
Type 1
specific
Photinia melanocarpa
661339
0.0
0.0
0.0
mg/100 g
Black crowberry
Type 1
specific
Empetrum nigrum
191066
Black tea
Type 1
Blackcurrant
Type 1
specific
Ribes nigrum
78511
0.0
0.0
0.0
mg/100 g
Breakfast cereal
Type 2
specific
Bulgur
Type 2
specific
Canada blueberry
Type 1
specific
Vaccinium myrtilloides
1503870
Cereals and cereal products
Unknown
generic
Common buckwheat
Type 1
specific
Fagopyrum esculentum
3617
Common grape
Type 1
specific
Vitis vinifera
29760
0.0
0.0
0.0
mg/100 g
Common wheat
Type 1
specific
Triticum aestivum
4565
Corn
Type 1
specific
Zea mays
4577
Flour
Type 2
specific
Green tea
Type 1
Hard wheat
Type 1
specific
Triticum durum
4567
Herbal tea
Type 1
Highbush blueberry
Type 1
specific
Vaccinium corymbosum
69266
20.501385
20.501385117
20.501385117
mg/100 g
Lingonberry
Type 1
specific
Vaccinium vitis-idaea
180772
0.0
0.0
0.0
mg/100 g
Lowbush blueberry
Type 1
specific
Vaccinium angustifolium
472369
9.090755
16.144509697
2.03700006
mg/100 g
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
Rabbiteye blueberry
Type 1
specific
Vaccinium virgatum
Red raspberry
Type 1
specific
Rubus idaeus
32247
0.0
0.0
0.0
mg/100 g
Red rice
Type 1
specific
Oryza rufipogon
4529
Red tea
Type 1
Rice
Type 1
specific
Oryza sativa
4530
Rubus (Blackberry, Raspberry)
Type 1
specific
Rubus
23216
0.0
0.0
0.0
mg/100 g
Rye
Type 1
specific
Secale cereale
4550
Sorghum
Type 1
specific
Sorghum bicolor
4558
Soy bean
Type 1
specific
Glycine max
3847
Sparkleberry
Type 1
specific
Vaccinium arboreum
229201
Spelt
Type 1
specific
Triticum spelta
58933
Strawberry
Type 1
specific
Fragaria X ananassa
3747
0.0
0.0
0.0
mg/100 g
Summer grape
Type 1
specific
Vitis aestivalis
3605
0.0
0.0
0.0
mg/100 g
Sweet cherry
Type 1
specific
Prunus avium
42229
0.0
0.0
0.0
mg/100 g
Tartary buckwheat
Type 1
specific
Fagopyrum tataricum
62330
Tea
Type 1
specific
Camellia sinensis
4442
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