1.0 2010-04-08 22:14:18 UTC 2025-11-19 02:19:13 UTC FDB019358 a-L-threo-4-Hex-4-enopyranuronosyl-D-galacturonic acid Isolated from the enzymic hydrolysate of pectin produced by the pectin-trans eliminase from Bacillus polymyxa or commercial pectinase C12H16O12 352.2482 352.064175976 2-[(2-carboxy-4,5,6-trihydroxyoxan-3-yl)oxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid 6-[(2-carboxy-4,5,6-trihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-5,6-dihydro-4H-pyran-2-carboxylic acid OC1OC(C(OC2OC(=CC(O)C2O)C(O)=O)C(O)C1O)C(O)=O InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20) LLVVMXFNKAHVEZ-UHFFFAOYSA-N belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. Glucuronic acid derivatives Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aliphatic heteromonocyclic compounds Acetals Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Disaccharides Hemiacetals Hydrocarbon derivatives Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols Acetal Alcohol Aliphatic heteromonocyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Disaccharide Glucuronic acid or derivatives Hemiacetal Hydrocarbon derivative Organic oxide Organoheterocyclic compound Oxacycle Oxane Polyol Pyran Secondary alcohol logp -1.83 ALOGPS logs -0.90 ALOGPS solubility 4.39e+01 g/l ALOGPS logp -3.3 ChemAxon pka_strongest_acidic 2.8 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 2-[(2-carboxy-4,5,6-trihydroxyoxan-3-yl)oxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid ChemAxon average_mass 352.2482 ChemAxon mono_mass 352.064175976 ChemAxon smiles OC1OC(C(OC2OC(=CC(O)C2O)C(O)=O)C(O)C1O)C(O)=O ChemAxon formula C12H16O12 ChemAxon inchi InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20) ChemAxon inchikey LLVVMXFNKAHVEZ-UHFFFAOYSA-N ChemAxon polar_surface_area 203.44 ChemAxon refractivity 68.43 ChemAxon polarizability 29.52 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 12 ChemAxon donor_count 7 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 85830 Specdb::MsMs 85831 Specdb::MsMs 85832 Specdb::MsMs 147999 Specdb::MsMs 148000 Specdb::MsMs 148001 Specdb::MsMs 2281804 Specdb::MsMs 2281805 Specdb::MsMs 2281806 Specdb::MsMs 3083908 Specdb::MsMs 3083909 Specdb::MsMs 3083910 Specdb::NmrOneD 35462 Specdb::NmrOneD 35463 Specdb::NmrOneD 35464 Specdb::NmrOneD 35465 Specdb::NmrOneD 35466 Specdb::NmrOneD 35467 Specdb::NmrOneD 35468 Specdb::NmrOneD 35469 Specdb::NmrOneD 35470 Specdb::NmrOneD 35471 Specdb::NmrOneD 35472 Specdb::NmrOneD 35473 Specdb::NmrOneD 35474 Specdb::NmrOneD 35475 Specdb::NmrOneD 35476 Specdb::NmrOneD 35477 Specdb::NmrOneD 35478 Specdb::NmrOneD 35479 Specdb::NmrOneD 35480 Specdb::NmrOneD 35481 Specdb::CMs 18526 Specdb::CMs 46533 Specdb::CMs 149435 Specdb::CMs 149437 Specdb::CMs 149439 Specdb::CMs 149441 Specdb::CMs 149443 Specdb::CMs 149445 Specdb::CMs 149447 Specdb::CMs 149449 Specdb::CMs 149451 Specdb::CMs 149453 Specdb::CMs 149455 Specdb::CMs 149457 Specdb::CMs 149459 Specdb::CMs 149461 Specdb::CMs 149463 Specdb::CMs 149465 Specdb::CMs 149467 Specdb::CMs 149469 Specdb::CMs 149471 Specdb::CMs 149473 Specdb::CMs 149475 Specdb::CMs 149477 Specdb::CMs 169098 HMDB39720 #<Reference:0x000055ce328726b0>