1.0 2010-04-08 22:04:34 UTC 2019-11-26 02:54:51 UTC FDB000463 L-Stachydrine Alkaloid from Citrus spp Medicago sativa and Stachys subspecies(alfalfa). L-Stachydrine or also called proline betaine is a biomarker for the consumption of citrus fruits. L-Stachydrine is found in many foods, some of which are capers, pulses, lemon, and alfalfa. (2S)-1,1-Dimethylpyrrolidinium-2-carboxylate (2S)-2-Carboxy-1,1-dimethylpyrrolidinium (S)-2-Carboxy-1,1-dimethylpyrrolidinium (S)-2-Carboxylato-1,1-dimethylpyrrolidinium L-Proline betaine L-Stachydrine N,N-Dimethyl-L-proline Prestwick-08g03 Proline betaine Pyrrolidinium, 2-carboxy-1,1-dimethyl-, inner salt, (2S)- S-Stachydrine Stachydrine Stachydrine; L-form C7H13NO2 143.1836 143.094628665 (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate stachydrine 471-87-4 C[N+]1(C)CCC[C@H]1C([O-])=O InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 CMUNUTVVOOHQPW-LURJTMIESA-N belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Proline and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic heteromonocyclic compounds Amines Azacyclic compounds Carbonyl compounds Carboxylic acid salts Carboxylic acids Hydrocarbon derivatives L-alpha-amino acids Monocarboxylic acids and derivatives N-alkylpyrrolidines Organic oxides Organic salts Organopnictogen compounds Pyrrolidine carboxylic acids Tetraalkylammonium salts Aliphatic heteromonocyclic compound Alpha-amino acid Amine Azacycle Carbonyl group Carboxylic acid Carboxylic acid salt Hydrocarbon derivative L-alpha-amino acid Monocarboxylic acid or derivatives N-alkylpyrrolidine Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Proline or derivatives Pyrrolidine Pyrrolidine carboxylic acid Pyrrolidine carboxylic acid or derivatives Quaternary ammonium salt Tetraalkylammonium salt N-methyl-L-alpha-amino acid Pyrrolidine alkaloids alkaloid amino-acid betaine Solid logp -2.24 ALOGPS logs -2.47 ALOGPS solubility 6.66e-01 g/l ALOGPS melting_point Mp 235 dec. (anhyd.) logp -3.9 ChemAxon pka_strongest_acidic 2.26 ChemAxon iupac (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate ChemAxon average_mass 143.1836 ChemAxon mono_mass 143.094628665 ChemAxon smiles C[N+]1(C)CCC[C@H]1C([O-])=O ChemAxon formula C7H13NO2 ChemAxon inchi InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 ChemAxon inchikey CMUNUTVVOOHQPW-LURJTMIESA-N ChemAxon polar_surface_area 40.13 ChemAxon refractivity 60.11 ChemAxon polarizability 15.05 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 2260 Specdb::MsIr 2261 Specdb::CMs 5965 Specdb::CMs 148675 Specdb::MsMs 319468 Specdb::MsMs 319469 Specdb::MsMs 319470 Specdb::MsMs 366598 Specdb::MsMs 366599 Specdb::MsMs 366600 Specdb::MsMs 2244477 Specdb::MsMs 2691659 Specdb::MsMs 2691660 Specdb::MsMs 2691661 Specdb::MsMs 2991107 Specdb::MsMs 2991108 Specdb::MsMs 2991109 Specdb::NmrOneD 54682 Specdb::NmrOneD 54683 Specdb::NmrOneD 54684 Specdb::NmrOneD 54685 Specdb::NmrOneD 54686 Specdb::NmrOneD 54687 Specdb::NmrOneD 54688 Specdb::NmrOneD 54689 Specdb::NmrOneD 54690 Specdb::NmrOneD 54691 Specdb::NmrOneD 54692 Specdb::NmrOneD 54693 Specdb::NmrOneD 54694 Specdb::NmrOneD 54695 Specdb::NmrOneD 54696 Specdb::NmrOneD 54697 Specdb::NmrOneD 54698 Specdb::NmrOneD 54699 Specdb::NmrOneD 54700 Specdb::NmrOneD 54701 HMDB04827 35280 #<Reference:0x000055ce33035e10> #<Reference:0x000055ce33035c58> #<Reference:0x000055ce33035960> #<Reference:0x000055ce330356b8> Alfalfa Type 1 specific Medicago sativa 3879 Amaranth Type 1 specific Amaranthus 3564 Anatidae Type 1 specific Anatidae 8830 Annual wild rice Type 1 specific Zizania aquatica 75727 Barley Type 1 specific Hordeum vulgare 4513 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Breakfast cereal Type 2 specific Buffalo Type 1 specific Bubalus bubalis 89462 Bulgur Type 2 specific Capers Type 1 specific Capparis spinosa 65558 23.5 37.0 10.0 mg/100 g Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Cereals and cereal products Unknown generic Chicken Type 1 specific Gallus gallus 9031 Citrus Unknown generic Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Common buckwheat Type 1 specific Fagopyrum esculentum 3617 Common wheat Type 1 specific Triticum aestivum 4565 Corn Type 1 specific Zea mays 4577 Crosne Type 1 Stachys affinis Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Flour Type 2 specific Fruit juice Type 2 specific Grapefruit Type 1 specific Citrus X paradisi 37656 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Hard wheat Type 1 specific Triticum durum 4567 Horse Type 1 specific Equus caballus 9796 Lemon Type 1 specific Citrus limon 2708 Lime Type 1 specific Citrus aurantiifolia 159033 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mandarin orange (Clementine, Tangerine) Type 1 specific Citrus reticulata 85571 Millet Type 1 specific Panicum miliaceum 4540 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Oat Type 1 specific Avena sativa 4498 Oriental wheat Type 1 specific Triticum turanicum 376534 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Pulses Unknown generic Pummelo Type 1 specific Citrus maxima 37334 Quail Type 1 specific Phasianidae 9005 Quinoa Type 1 specific Chenopodium quinoa 63459 Rabbit Type 1 specific Leporidae 9979 Red rice Type 1 specific Oryza rufipogon 4529 Rice Type 1 specific Oryza sativa 4530 Rock ptarmigan Type 1 specific Lagopus muta 64668 Rye Type 1 specific Secale cereale 4550 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Sorghum Type 1 specific Sorghum bicolor 4558 Soy bean Type 1 specific Glycine max 3847 Spelt Type 1 specific Triticum spelta 58933 Squab Type 1 specific Columba 8931 Sweet orange Type 1 specific Citrus sinensis 2711 Tartary buckwheat Type 1 specific Fagopyrum tataricum 62330 Teff Type 1 specific Eragrostis tef 110835 Triticale Type 1 specific X Triticosecale rimpaui Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wheat Type 1 specific Triticum 4564 Wild boar Type 1 specific Sus scrofa 9823 Wild rice Type 1 specific Zizania 15949 Cardiotonic 771 A drug used for the treatment or prevention of cardiac arrhythmias. Anti-arrhythmia drugs may affect the polarisation-repolarisation phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibres. Emmenagogue 900 Insectifuge 1041 Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects. Lactagogue 1062 Oxytocic 1185 A drug that stimulates contraction of the myometrium. Oxytocics are used to induce labour, obstetric at term, to prevent or control postpartum or postabortion haemorrhage, and to assess foetal status in high risk pregnancies. They may also be used alone or with other drugs to induce abortions (abortifacients). Systolic depressant 1344