1.0 2016-10-03 18:34:01 UTC 2020-04-22 15:48:59 UTC BMDB0012199 BMDB12199 Chorismate (3R,4R)-3-[(1-Carboxyvinyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid (3R-trans)-3-((1-Carboxyethenyl)oxy)-4-hydroxy-1,5-cyclohexadiene-1-carboxylic acid Chorismic acid (3R,4R)-3-[(1-Carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylate (3R,4R)-3-[(1-Carboxyvinyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylate (3R-trans)-3-((1-Carboxyethenyl)oxy)-4-hydroxy-1,5-cyclohexadiene-1-carboxylate (3R,4R)-3-[(1-Carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid Acid, chorismic (-)-Chorismic acid (3R,4R)-3-[(1-Carboxyethenyl)oxy]-4-hydroxy-1,5-cyclohexadiene-1-carboxylic acid (3R-trans)-3-(1-Carboxyvinyloxy)-4-hydroxy-1,5-cyclohexadiene-1-carboxylic acid C10H10O6 226.1828 226.047738052 (3R,4R)-3-[(1-carboxyeth-1-en-1-yl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid chorismic acid 617-12-9 O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1 WTFXTQVDAKGDEY-HTQZYQBOSA-N belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Dicarboxylic acids and derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Secondary alcohols Alcohol Aliphatic homomonocyclic compound Carbonyl group Carboxylic acid Dicarboxylic acid or derivatives Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Aliphatic homomonocyclic compounds 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid Solid melting_point 140 °C logp 0.52 ALOGPS logs -1.41 ALOGPS logp -0.13 ChemAxon pka_strongest_acidic 3.39 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac (3R,4R)-3-[(1-carboxyeth-1-en-1-yl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid ChemAxon average_mass 226.1828 ChemAxon mono_mass 226.047738052 ChemAxon smiles O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O ChemAxon formula C10H10O6 ChemAxon inchi InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1 ChemAxon inchikey WTFXTQVDAKGDEY-HTQZYQBOSA-N ChemAxon polar_surface_area 104.06 ChemAxon refractivity 54.31 ChemAxon polarizability 20.49 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge -2 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 3324 Specdb::CMs 39858 Specdb::CMs 135498 Specdb::CMs 143232 Specdb::MsMs 24497 Specdb::MsMs 24498 Specdb::MsMs 24499 Specdb::MsMs 31055 Specdb::MsMs 31056 Specdb::MsMs 31057 Specdb::MsMs 1470913 Specdb::MsMs 1470914 Specdb::MsMs 1470915 Specdb::MsMs 1471379 Specdb::MsMs 1471380 Specdb::MsMs 1471381 Specdb::MsMs 1471382 Specdb::MsMs 1471383 Specdb::MsMs 1471384 Specdb::MsMs 1471385 Specdb::MsMs 1471386 Specdb::MsMs 1471387 Specdb::MsMs 1471388 Specdb::MsMs 1471389 Specdb::MsMs 1471390 Specdb::MsMs 1472266 Specdb::MsMs 1472267 Specdb::MsMs 1472268 Specdb::MsMs 1472269 Specdb::NmrOneD 95678 Specdb::NmrOneD 95679 Specdb::NmrOneD 95680 Specdb::NmrOneD 95681 Specdb::NmrOneD 95682 Specdb::NmrOneD 95683 Specdb::NmrOneD 95684 Specdb::NmrOneD 95685 Specdb::NmrOneD 95686 Specdb::NmrOneD 95687 Specdb::NmrOneD 95688 Specdb::NmrOneD 95689 Specdb::NmrOneD 95690 Specdb::NmrOneD 95691 Specdb::NmrOneD 95692 Specdb::NmrOneD 95693 Specdb::NmrOneD 95694 Specdb::NmrOneD 95695 Specdb::NmrOneD 95696 Specdb::NmrOneD 95697 C00251 FDB028846 11542 12039 17333 ISJ C00000733 CHORISMATE Chorismic_acid