1.0
2019-10-16 14:36:19 UTC
2019-10-16 14:36:19 UTC
FDB093743
O-Coumaric acid glucuronide
C15H16O9
340.284
340.079432095
6-{2-[(1Z)-2-carboxyeth-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
6-{2-[(1Z)-2-carboxyeth-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
[H]C(=C([H])C1=CC=CC=C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O
InChI=1S/C15H16O9/c16-9(17)6-5-7-3-1-2-4-8(7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-6,10-13,15,18-20H,(H,16,17)(H,21,22)/b6-5-
KRKMNGLGYXJMBZ-WAYWQWQTSA-N
logp
-0.26
logs
-1.75
solubility
6.10e+00 g/l
logp
-0.12
pka_strongest_acidic
3.01
pka_strongest_basic
-3.7
iupac
6-{2-[(1Z)-2-carboxyeth-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
average_mass
340.284
mono_mass
340.079432095
smiles
[H]C(=C([H])C1=CC=CC=C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O
formula
C15H16O9
inchi
InChI=1S/C15H16O9/c16-9(17)6-5-7-3-1-2-4-8(7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-6,10-13,15,18-20H,(H,16,17)(H,21,22)/b6-5-
inchikey
KRKMNGLGYXJMBZ-WAYWQWQTSA-N
polar_surface_area
153.75
refractivity
77.05
polarizability
31.64
rotatable_bond_count
5
acceptor_count
9
donor_count
5
physiological_charge
-2
formal_charge
0
Specdb::CMs
131315
Specdb::CMs
139049
Specdb::MsMs
2350132
Specdb::MsMs
2350133
Specdb::MsMs
2350134
Specdb::MsMs
2588098
Specdb::MsMs
2588099
Specdb::MsMs
2588100
Specdb::NmrOneD
75332
Specdb::NmrOneD
75333
Specdb::NmrOneD
75334
Specdb::NmrOneD
75335
Specdb::NmrOneD
75336
Specdb::NmrOneD
75337
Specdb::NmrOneD
75338
Specdb::NmrOneD
75339
Specdb::NmrOneD
75340
Specdb::NmrOneD
75341
Specdb::NmrOneD
75342
Specdb::NmrOneD
75343
Specdb::NmrOneD
75344
Specdb::NmrOneD
75345
Specdb::NmrOneD
75346
Specdb::NmrOneD
75347
Specdb::NmrOneD
75348
Specdb::NmrOneD
75349
Specdb::NmrOneD
75350
Specdb::NmrOneD
75351
FOBI:030386