1.0 2010-04-08 22:10:00 UTC 2019-11-26 03:06:14 UTC FDB012127 3-Hydroxymugineic acid Isolated from roots of barley (Hordeum vulgare). 3-Hydroxymugineic acid is found in barley and cereals and cereal products. 3-HMA 3-Hydroxymugineic acid C12H20N2O9 336.2952 336.116880248 1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-hydroxyazetidine-2-carboxylic acid 1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-hydroxyazetidine-2-carboxylic acid 74235-23-7 OC(CN1CC(O)C1C(O)=O)C(NCCC(O)C(O)=O)C(O)=O InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23) QPIOQLJXMZWNFJ-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha amino acids and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic heteromonocyclic compounds 2,5-dioxopiperazines Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Lactams Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides 1,4-diazinane 2,5-dioxopiperazine Aliphatic heteromonocyclic compound Alpha-amino acid or derivatives Azacycle Carbonyl group Carboxamide group Dioxopiperazine Hydrocarbon derivative Lactam Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Piperazine Secondary carboxylic acid amide logp -2.29 ALOGPS logs -0.81 ALOGPS solubility 5.20e+01 g/l ALOGPS logp -6.8 ChemAxon pka_strongest_acidic 1.04 ChemAxon pka_strongest_basic 9.79 ChemAxon iupac 1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-hydroxyazetidine-2-carboxylic acid ChemAxon average_mass 336.2952 ChemAxon mono_mass 336.116880248 ChemAxon smiles OC(CN1CC(O)C1C(O)=O)C(NCCC(O)C(O)=O)C(O)=O ChemAxon formula C12H20N2O9 ChemAxon inchi InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23) ChemAxon inchikey QPIOQLJXMZWNFJ-UHFFFAOYSA-N ChemAxon polar_surface_area 187.86 ChemAxon refractivity 71.32 ChemAxon polarizability 31.41 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10049 Specdb::CMs 43588 Specdb::CMs 170785 Specdb::MsMs 107811 Specdb::MsMs 107812 Specdb::MsMs 107813 Specdb::MsMs 174885 Specdb::MsMs 174886 Specdb::MsMs 174887 Specdb::MsMs 2811506 Specdb::MsMs 2811507 Specdb::MsMs 2811508 Specdb::MsMs 2894483 Specdb::MsMs 2894484 Specdb::MsMs 2894485 Specdb::NmrOneD 123718 Specdb::NmrOneD 123719 Specdb::NmrOneD 123720 Specdb::NmrOneD 123721 Specdb::NmrOneD 123722 Specdb::NmrOneD 123723 Specdb::NmrOneD 123724 Specdb::NmrOneD 123725 Specdb::NmrOneD 123726 Specdb::NmrOneD 123727 Specdb::NmrOneD 123728 Specdb::NmrOneD 123729 Specdb::NmrOneD 123730 Specdb::NmrOneD 123731 Specdb::NmrOneD 123732 Specdb::NmrOneD 123733 Specdb::NmrOneD 123734 Specdb::NmrOneD 123735 Specdb::NmrOneD 123736 Specdb::NmrOneD 123737 HMDB33927 38158 #<Reference:0x000055ce31d34d48> Barley Type 1 specific Hordeum vulgare 4513 Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic