1.0
2019-10-15 20:24:00 UTC
2019-10-15 20:24:00 UTC
FDB093631
3'-Methylepicatechin 4'-sulfate
C16H16O9S
384.36
384.051503269
{2-methoxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid
{2-methoxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid
[H][C@@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(OC)=C(OS(O)(=O)=O)C=C1
InChI=1S/C16H16O9S/c1-23-15-4-8(2-3-13(15)25-26(20,21)22)16-12(19)7-10-11(18)5-9(17)6-14(10)24-16/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1
QGMVQGQNIUVPMC-MLGOLLRUSA-N
belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol.
Catechins
Organic compounds
Phenylpropanoids and polyketides
Flavonoids
Flavans
Aromatic heteropolycyclic compounds
1-benzopyrans
1-hydroxy-2-unsubstituted benzenoids
1-hydroxy-4-unsubstituted benzenoids
3'-O-methylated flavonoids
3-hydroxyflavonoids
5-hydroxyflavonoids
7-hydroxyflavonoids
Alkyl aryl ethers
Anisoles
Hydrocarbon derivatives
Methoxybenzenes
Organic oxides
Oxacyclic compounds
Phenoxy compounds
Phenylsulfates
Polyols
Secondary alcohols
Sulfuric acid monoesters
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
3-hydroxyflavonoid
3p-methoxyflavonoid-skeleton
5-hydroxyflavonoid
7-hydroxyflavonoid
Alcohol
Alkyl aryl ether
Anisole
Aromatic heteropolycyclic compound
Arylsulfate
Benzenoid
Benzopyran
Catechin
Chromane
Ether
Hydrocarbon derivative
Hydroxyflavonoid
Methoxybenzene
Monocyclic benzene moiety
Organic oxide
Organic oxygen compound
Organic sulfuric acid or derivatives
Organoheterocyclic compound
Organooxygen compound
Oxacycle
Phenol
Phenol ether
Phenoxy compound
Phenylsulfate
Polyol
Secondary alcohol
Sulfate-ester
Sulfuric acid ester
Sulfuric acid monoester
logp
0.09
logs
-2.61
solubility
9.40e-01 g/l
logp
-0.54
pka_strongest_acidic
-2.2
pka_strongest_basic
-3.3
iupac
{2-methoxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid
average_mass
384.36
mono_mass
384.051503269
smiles
[H][C@@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(OC)=C(OS(O)(=O)=O)C=C1
formula
C16H16O9S
inchi
InChI=1S/C16H16O9S/c1-23-15-4-8(2-3-13(15)25-26(20,21)22)16-12(19)7-10-11(18)5-9(17)6-14(10)24-16/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1
inchikey
QGMVQGQNIUVPMC-MLGOLLRUSA-N
polar_surface_area
142.75
refractivity
88.47
polarizability
36.01
rotatable_bond_count
4
acceptor_count
8
donor_count
4
physiological_charge
-1
formal_charge
0
Specdb::MsMs
240439
Specdb::MsMs
240440
Specdb::MsMs
240441
Specdb::MsMs
242494
Specdb::MsMs
242495
Specdb::MsMs
242496
FOBI:08683