1.0
2019-10-15 21:04:22 UTC
2019-10-15 21:04:23 UTC
FDB093647
4'-Methylepicatechin 5-sulfate
C16H16O9S
384.36
384.051503269
[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid
[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(OC)C=C1)C=C(O)C=C2OS(O)(=O)=O
InChI=1S/C16H16O9S/c1-23-13-3-2-8(4-11(13)18)16-12(19)7-10-14(24-16)5-9(17)6-15(10)25-26(20,21)22/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1
JSNCQMRECHVQQQ-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'-hydroxyflavonoids
3-hydroxyflavonoids
4'-O-methylated flavonoids
7-hydroxyflavonoids
Alkyl aryl ethers
Anisoles
Arylsulfates
Hydrocarbon derivatives
Methoxybenzenes
Methoxyphenols
Organic oxides
Oxacyclic compounds
Phenoxy compounds
Secondary alcohols
Sulfuric acid monoesters
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
3'-hydroxyflavonoid
3-hydroxyflavonoid
4p-methoxyflavonoid-skeleton
7-hydroxyflavonoid
Alcohol
Alkyl aryl ether
Anisole
Aromatic heteropolycyclic compound
Arylsulfate
Benzenoid
Benzopyran
Catechin
Chromane
Ether
Hydrocarbon derivative
Hydroxyflavonoid
Methoxybenzene
Methoxyphenol
Monocyclic benzene moiety
Organic oxide
Organic oxygen compound
Organic sulfuric acid or derivatives
Organoheterocyclic compound
Organooxygen compound
Oxacycle
Phenol
Phenol ether
Phenoxy compound
Secondary alcohol
Sulfate-ester
Sulfuric acid ester
Sulfuric acid monoester
logp
0.06
logs
-2.55
solubility
1.08e+00 g/l
logp
-0.57
pka_strongest_acidic
-2.3
pka_strongest_basic
-3.3
iupac
[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid
average_mass
384.36
mono_mass
384.051503269
smiles
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(OC)C=C1)C=C(O)C=C2OS(O)(=O)=O
formula
C16H16O9S
inchi
InChI=1S/C16H16O9S/c1-23-13-3-2-8(4-11(13)18)16-12(19)7-10-14(24-16)5-9(17)6-15(10)25-26(20,21)22/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1
inchikey
JSNCQMRECHVQQQ-MLGOLLRUSA-N
polar_surface_area
142.75
refractivity
88.47
polarizability
35.83
rotatable_bond_count
4
acceptor_count
8
donor_count
4
physiological_charge
-1
formal_charge
0
Specdb::CMs
151157
Specdb::NmrOneD
73872
Specdb::NmrOneD
73873
Specdb::NmrOneD
73874
Specdb::NmrOneD
73875
Specdb::NmrOneD
73876
Specdb::NmrOneD
73877
Specdb::NmrOneD
73878
Specdb::NmrOneD
73879
Specdb::NmrOneD
73880
Specdb::NmrOneD
73881
Specdb::NmrOneD
73882
Specdb::NmrOneD
73883
Specdb::NmrOneD
73884
Specdb::NmrOneD
73885
Specdb::NmrOneD
73886
Specdb::NmrOneD
73887
Specdb::NmrOneD
73888
Specdb::NmrOneD
73889
Specdb::NmrOneD
73890
Specdb::NmrOneD
73891
Specdb::MsMs
239572
Specdb::MsMs
239573
Specdb::MsMs
239574
Specdb::MsMs
241627
Specdb::MsMs
241628
Specdb::MsMs
241629
Specdb::MsMs
2674102
Specdb::MsMs
2674103
Specdb::MsMs
2674104
Specdb::MsMs
3034136
Specdb::MsMs
3034137
Specdb::MsMs
3034138
FOBI:08687