1.0
2019-10-15 20:24:10 UTC
2019-10-15 20:24:11 UTC
FDB093632
3'-Methylepicatechin 5-glucuronide
C22H24O12
480.422
480.126776213
(2S,3S,4S,5R,6S)-6-{[(2R,3R)-3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
(2S,3S,4S,5R,6S)-6-{[(2R,3R)-3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(OC)=C(O)C=C1)C=C(O)C=C2O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
InChI=1S/C22H24O12/c1-31-15-4-8(2-3-11(15)24)19-12(25)7-10-13(32-19)5-9(23)6-14(10)33-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,12,16-20,22-28H,7H2,1H3,(H,29,30)/t12-,16+,17+,18-,19-,20+,22-/m1/s1
WMVRRRYTJXAVND-FDRKUGEKSA-N
logp
0.23
logs
-2.29
solubility
2.46e+00 g/l
logp
-0.0068
pka_strongest_acidic
2.93
pka_strongest_basic
-3.3
iupac
(2S,3S,4S,5R,6S)-6-{[(2R,3R)-3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
average_mass
480.422
mono_mass
480.126776213
smiles
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(OC)=C(O)C=C1)C=C(O)C=C2O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
formula
C22H24O12
inchi
InChI=1S/C22H24O12/c1-31-15-4-8(2-3-11(15)24)19-12(25)7-10-13(32-19)5-9(23)6-14(10)33-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,12,16-20,22-28H,7H2,1H3,(H,29,30)/t12-,16+,17+,18-,19-,20+,22-/m1/s1
inchikey
WMVRRRYTJXAVND-FDRKUGEKSA-N
polar_surface_area
195.6
refractivity
110.49
polarizability
46.14
rotatable_bond_count
5
acceptor_count
12
donor_count
7
physiological_charge
-1
formal_charge
0
FOBI:08569