1.0 2018-06-25 21:51:56 UTC 2020-05-11 22:37:54 UTC BMDB0062117 BMDB62117 Tropic acid Tropic acid, also known as (+-)-tropate or (+-)-tropic acid, belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Tropic acid is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Tropic acid exists in all eukaryotes, ranging from yeast to humans. (+-)-Tropic acid 2-Phenylhydracrylic acid 3-Hydroxy-2-phenylpropionic acid alpha-(Hydroxymethyl)benzeneacetic acid alpha-(Hydroxymethyl)phenylacetic acid alpha-Phenyl-beta-hydroxypropionic acid beta-Hydroxyhydratropic acid Tropic acid (+-)-Tropate 2-Phenylhydracrylate 3-Hydroxy-2-phenylpropionate a-(Hydroxymethyl)benzeneacetate a-(Hydroxymethyl)benzeneacetic acid alpha-(Hydroxymethyl)benzeneacetate Α-(hydroxymethyl)benzeneacetate Α-(hydroxymethyl)benzeneacetic acid a-(Hydroxymethyl)phenylacetate a-(Hydroxymethyl)phenylacetic acid alpha-(Hydroxymethyl)phenylacetate Α-(hydroxymethyl)phenylacetate Α-(hydroxymethyl)phenylacetic acid a-Phenyl-b-hydroxypropionate a-Phenyl-b-hydroxypropionic acid alpha-Phenyl-beta-hydroxypropionate Α-phenyl-β-hydroxypropionate Α-phenyl-β-hydroxypropionic acid b-Hydroxyhydratropate b-Hydroxyhydratropic acid beta-Hydroxyhydratropate Β-hydroxyhydratropate Β-hydroxyhydratropic acid Tropic acid, monosodium salt alpha-Phenylhydracrylic acid Tropic acid, (+-)-isomer Tropic acid, (S)-isomer Tropic acid, (R)-isomer Tropate C9H10O3 166.1739 166.062994186 3-hydroxy-2-phenylpropanoic acid (+-)-tropic acid 552-63-6 OCC(C(O)=O)C1=CC=CC=C1 InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) JACRWUWPXAESPB-UHFFFAOYSA-N belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives Beta hydroxy acids and derivatives Benzene and substituted derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Primary alcohols Alcohol Aromatic homomonocyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Primary alcohol Aromatic homomonocyclic compounds 3-hydroxy monocarboxylic acid logp 0.77 ALOGPS logs -1.21 ALOGPS logp 0.87 ChemAxon pka_strongest_acidic 4.3 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 3-hydroxy-2-phenylpropanoic acid ChemAxon average_mass 166.1739 ChemAxon mono_mass 166.062994186 ChemAxon smiles OCC(C(O)=O)C1=CC=CC=C1 ChemAxon formula C9H10O3 ChemAxon inchi InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) ChemAxon inchikey JACRWUWPXAESPB-UHFFFAOYSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 43.71 ChemAxon polarizability 16.64 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 1275 Specdb::CMs 2718 Specdb::CMs 29677 Specdb::CMs 32248 Specdb::CMs 48974 Specdb::CMs 135424 Specdb::CMs 143158 Specdb::MsIr 10524 Specdb::MsIr 10525 Specdb::MsIr 10526 Specdb::MsMs 178728 Specdb::MsMs 178729 Specdb::MsMs 178730 Specdb::MsMs 181047 Specdb::MsMs 181048 Specdb::MsMs 181049 Specdb::MsMs 438552 Specdb::MsMs 438553 Specdb::MsMs 438554 Specdb::MsMs 438555 Specdb::MsMs 438556 Specdb::MsMs 2248435 Specdb::MsMs 2249929 Specdb::MsMs 2250502 Specdb::MsMs 2251895 Specdb::MsMs 2841441 Specdb::MsMs 2841442 Specdb::MsMs 2841443 Specdb::MsMs 2863986 Specdb::MsMs 2863987 Specdb::MsMs 2863988 Specdb::NmrOneD 5099 Specdb::NmrOneD 5100 Specdb::NmrOneD 68412 Specdb::NmrOneD 68413 Specdb::NmrOneD 68414 Specdb::NmrOneD 68415 Specdb::NmrOneD 68416 Specdb::NmrOneD 68417 Specdb::NmrOneD 68418 Specdb::NmrOneD 68419 Specdb::NmrOneD 68420 Specdb::NmrOneD 68421 Specdb::NmrOneD 68422 Specdb::NmrOneD 68423 Specdb::NmrOneD 68424 Specdb::NmrOneD 68425 Specdb::NmrOneD 68426 Specdb::NmrOneD 68427 Specdb::NmrOneD 68428 Specdb::NmrOneD 68429 Specdb::NmrOneD 68430 Specdb::NmrOneD 68431 Milk Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. 23438684 Ruminal Fluid Samples collected from 16 multiparous Holstein cows Sun HZ, Wang DM, Wang B, Wang JK, Liu HY, Guan le L, Liu JX: Metabolomics of four biofluids from dairy cows: potential biomarkers for milk production and quality. J Proteome Res. 2015 Feb 6;14(2):1287-98. doi: 10.1021/pr501305g. Epub 2015 Jan 28. 25599412 C01456 30765 10726 C00035885 Tropic_acid Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. 23438684