1.02010-04-08 22:10:00 UTC2019-11-26 03:06:14 UTCFDB0121273-Hydroxymugineic acidIsolated from roots of barley (Hordeum vulgare). 3-Hydroxymugineic acid is found in barley and cereals and cereal products.3-HMA3-Hydroxymugineic acidC12H20N2O9336.2952336.1168802481-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-hydroxyazetidine-2-carboxylic acid1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-hydroxyazetidine-2-carboxylic acid74235-23-7OC(CN1CC(O)C1C(O)=O)C(NCCC(O)C(O)=O)C(O)=OInChI=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 derivativesOrganic compoundsOrganic acids and derivativesCarboxylic acids and derivativesAmino acids, peptides, and analoguesAliphatic heteromonocyclic compounds2,5-dioxopiperazinesAzacyclic compoundsCarbonyl compoundsHydrocarbon derivativesLactamsOrganic oxidesOrganonitrogen compoundsOrganopnictogen compoundsSecondary carboxylic acid amides1,4-diazinane2,5-dioxopiperazineAliphatic heteromonocyclic compoundAlpha-amino acid or derivativesAzacycleCarbonyl groupCarboxamide groupDioxopiperazineHydrocarbon derivativeLactamOrganic nitrogen compoundOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOrganopnictogen compoundPiperazineSecondary carboxylic acid amidelogp-2.29logs-0.81solubility5.20e+01 g/llogp-6.8pka_strongest_acidic1.04pka_strongest_basic9.79iupac1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-hydroxyazetidine-2-carboxylic acidaverage_mass336.2952mono_mass336.116880248smilesOC(CN1CC(O)C1C(O)=O)C(NCCC(O)C(O)=O)C(O)=OformulaC12H20N2O9inchiInChI=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)inchikeyQPIOQLJXMZWNFJ-UHFFFAOYSA-Npolar_surface_area187.86refractivity71.32polarizability31.41rotatable_bond_count10acceptor_count11donor_count7physiological_charge-2formal_charge0Specdb::NmrOneD123718Specdb::NmrOneD123719Specdb::NmrOneD123720Specdb::NmrOneD123721Specdb::NmrOneD123722Specdb::NmrOneD123723Specdb::NmrOneD123724Specdb::NmrOneD123725Specdb::NmrOneD123726Specdb::NmrOneD123727Specdb::NmrOneD123728Specdb::NmrOneD123729Specdb::NmrOneD123730Specdb::NmrOneD123731Specdb::NmrOneD123732Specdb::NmrOneD123733Specdb::NmrOneD123734Specdb::NmrOneD123735Specdb::NmrOneD123736Specdb::NmrOneD123737Specdb::CMs10049Specdb::CMs43588Specdb::CMs170785Specdb::MsMs107811Specdb::MsMs107812Specdb::MsMs107813Specdb::MsMs174885Specdb::MsMs174886Specdb::MsMs174887Specdb::MsMs2811506Specdb::MsMs2811507Specdb::MsMs2811508Specdb::MsMs2894483Specdb::MsMs2894484Specdb::MsMs2894485HMDB3392738158#<Reference:0x0000555675d69158>BarleyType 1specificHordeum vulgare4513Breakfast cerealType 2specificCereals and cereal productsUnknowngeneric