1.0
2010-04-08 22:12:51 UTC
2020-04-21 18:03:24 UTC
FDB017136
xi-2-Hydroxyphloretic acid
Constituent of wheat grains and various other plants. xi-2-Hydroxyphloretic acid is found in cereals and cereal products.
xi-2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid
xi-2-Hydroxyphloretic acid
C9H10O4
182.1733
182.057908808
2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
hydroxyphenyllactic acid
306-23-0
OC(CC1=CC=C(O)C=C1)C(O)=O
InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)
JVGVDSSUAVXRDY-UHFFFAOYSA-N
belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
Phenylpropanoic acids
Organic compounds
Phenylpropanoids and polyketides
Phenylpropanoic acids
Aromatic homomonocyclic compounds
1-hydroxy-2-unsubstituted benzenoids
Alpha hydroxy acids and derivatives
Benzene and substituted derivatives
Carbonyl compounds
Carboxylic acids
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Secondary alcohols
1-hydroxy-2-unsubstituted benzenoid
3-phenylpropanoic-acid
Alcohol
Alpha-hydroxy acid
Aromatic homomonocyclic compound
Benzenoid
Carbonyl group
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Hydroxy acid
Monocarboxylic acid or derivatives
Monocyclic benzene moiety
Organic oxide
Organic oxygen compound
Organooxygen compound
Phenol
Secondary alcohol
2-hydroxy carboxylic acid
phenols
logp
0.87
logs
-1.58
solubility
4.79e+00 g/l
logp
0.88
pka_strongest_acidic
3.58
pka_strongest_basic
-3.8
iupac
2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
average_mass
182.1733
mono_mass
182.057908808
smiles
OC(CC1=CC=C(O)C=C1)C(O)=O
formula
C9H10O4
inchi
InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)
inchikey
JVGVDSSUAVXRDY-UHFFFAOYSA-N
polar_surface_area
77.76
refractivity
45.44
polarizability
17.51
rotatable_bond_count
3
acceptor_count
4
donor_count
3
physiological_charge
-1
formal_charge
0
Specdb::MsIr
834
Specdb::MsIr
835
Specdb::MsIr
836
Specdb::NmrTwoD
1470
Specdb::NmrOneD
1524
Specdb::NmrOneD
145230
Specdb::NmrOneD
145231
Specdb::NmrOneD
145232
Specdb::NmrOneD
145233
Specdb::NmrOneD
145234
Specdb::NmrOneD
145235
Specdb::NmrOneD
145236
Specdb::NmrOneD
145237
Specdb::NmrOneD
145238
Specdb::NmrOneD
145239
Specdb::NmrOneD
145240
Specdb::NmrOneD
145241
Specdb::NmrOneD
145242
Specdb::NmrOneD
145243
Specdb::NmrOneD
145244
Specdb::NmrOneD
145245
Specdb::NmrOneD
145246
Specdb::NmrOneD
145247
Specdb::NmrOneD
145248
Specdb::NmrOneD
145249
Specdb::CMs
1614
Specdb::CMs
3035
Specdb::CMs
31221
Specdb::CMs
31843
Specdb::CMs
37746
Specdb::CMs
150439
Specdb::CMs
1074729
Specdb::CMs
1074731
Specdb::CMs
1074733
Specdb::CMs
1074734
Specdb::CMs
1074736
Specdb::CMs
1074738
Specdb::CMs
1074740
Specdb::CMs
1074742
Specdb::CMs
1074744
Specdb::CMs
1074746
Specdb::CMs
1074747
Specdb::CMs
1074749
Specdb::CMs
1074751
Specdb::MsMs
1083
Specdb::MsMs
1084
Specdb::MsMs
1085
Specdb::MsMs
4625
Specdb::MsMs
179355
Specdb::MsMs
179356
Specdb::MsMs
179357
Specdb::MsMs
181680
Specdb::MsMs
181681
Specdb::MsMs
181682
Specdb::MsMs
438662
Specdb::MsMs
439230
Specdb::MsMs
440174
Specdb::MsMs
2227268
Specdb::MsMs
2227434
Specdb::MsMs
2229619
Specdb::MsMs
2229873
Specdb::MsMs
2232044
Specdb::MsMs
2232139
Specdb::MsMs
2234456
Specdb::MsMs
2234485
Specdb::MsMs
2236631
Specdb::MsMs
2236720
Specdb::MsMs
2242884
Specdb::MsMs
2242974
Anatidae
Type 1
specific
Anatidae
8830
Beefalo
Type 1
specific
Bos taurus X Bison bison
297284
Bison
Type 1
specific
Bison bison
9901
Breakfast cereal
Type 2
specific
Buffalo
Type 1
specific
Bubalus bubalis
89462
Cattle (Beef, Veal)
Type 1
specific
Bos taurus
9913
Cereals and cereal products
Unknown
generic
Chicken
Type 1
specific
Gallus gallus
9031
Columbidae (Dove, Pigeon)
Type 1
specific
Columbidae
8930
Deer
Type 1
specific
Cervidae
9850
Domestic goat
Type 1
specific
Capra aegagrus hircus
9925
Domestic pig
Type 1
specific
Sus scrofa domestica
9825
Elk
Type 1
specific
Cervus canadensis
1574408
Emu
Type 1
specific
Dromaius novaehollandiae
8790
European rabbit
Type 1
specific
Oryctolagus
9984
Greylag goose
Type 1
specific
Anser anser
8843
Guinea hen
Type 1
specific
Numida meleagris
8996
Horse
Type 1
specific
Equus caballus
9796
Mallard duck
Type 1
specific
Anas platyrhynchos
8839
Mountain hare
Type 1
specific
Lepus timidus
62621
Mule deer
Type 1
specific
Odocoileus
9871
Ostrich
Type 1
specific
Struthio camelus
8801
Pheasant
Type 1
specific
Phasianus colchicus
9054
Quail
Type 1
specific
Phasianidae
9005
Rabbit
Type 1
specific
Leporidae
9979
Rock ptarmigan
Type 1
specific
Lagopus muta
64668
Sheep (Mutton, Lamb)
Type 1
specific
Ovis aries
9940
Squab
Type 1
specific
Columba
8931
Turkey
Type 1
specific
Meleagris gallopavo
9103
Velvet duck
Type 1
specific
Melanitta fusca
371864
Wild boar
Type 1
specific
Sus scrofa
9823