1.0 2011-09-21 01:45:06 UTC 2015-07-21 06:59:32 UTC FDB028797 1-(3-Aminopropyl)-4-aminobutanal 1-(3-Aminopropyl)-4-aminobutanal is an intermediate in beta-alanine biosynthesis I. Beta-alanine is the only naturally occurring beta-amino acid - the amino group is at the β-position from the carboxylate group. It is formed in vivo by the degradation of dihydrouracil and carnosine. Beta-alanine is a component of the naturally occurring peptides carnosine and anserine and also of pantothenic acid (Vitamin B-5) which itself is a component of coenzyme A. In beta-alanine biosynthesis I pathway, 1 (3 Aminopropyl) 4 aminobutanal is generated from the hydrolysis of spermine and can be converted by spontaneous cyclization to 1-(3-aminopropyl)-pyrrolinium. [HMDB] 4-(3-aminopropylamino)butyraldehyde 4-[(3-aminopropyl)amino]butanal ABAP N-(3-aminopropyl)-4-aminobutanal N-(3-oxopropyl)-1,4-butanediamine N-(3-oxopropyl)-1,4-diaminobutane N-(4-aminobutyl)-3-aminopropanal N-(4-aminobutyl)-aminopropanal spermidine monoaldehyde 1 C7H16N2O 144.2147 144.126263144 4-[(3-aminopropyl)amino]butanal 4-[(3-aminopropyl)amino]butanal NCCCNCCCC=O InChI=1S/C7H16N2O/c8-4-3-6-9-5-1-2-7-10/h7,9H,1-6,8H2 JNZUMEMWAPJNLC-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. Alpha-hydrogen aldehydes Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic acyclic compounds Dialkylamines Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds Aliphatic acyclic compound Alpha-hydrogen aldehyde Amine Hydrocarbon derivative Organic nitrogen compound Organic oxide Organonitrogen compound Organopnictogen compound Primary aliphatic amine Primary amine Secondary aliphatic amine Secondary amine alpha-CH2-containing aldehyde primary aliphatic amine secondary aliphatic amine Solid logp -0.22 ALOGPS logs -0.59 ALOGPS solubility 3.71e+01 g/l ALOGPS logp -1.1 ChemAxon pka_strongest_acidic 14.79 ChemAxon pka_strongest_basic 10.55 ChemAxon iupac 4-[(3-aminopropyl)amino]butanal ChemAxon average_mass 144.2147 ChemAxon mono_mass 144.126263144 ChemAxon smiles NCCCNCCCC=O ChemAxon formula C7H16N2O ChemAxon inchi InChI=1S/C7H16N2O/c8-4-3-6-9-5-1-2-7-10/h7,9H,1-6,8H2 ChemAxon inchikey JNZUMEMWAPJNLC-UHFFFAOYSA-N ChemAxon polar_surface_area 55.12 ChemAxon refractivity 42.12 ChemAxon polarizability 17.39 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18372 Specdb::CMs 131777 Specdb::CMs 139511 Specdb::MsMs 306736 Specdb::MsMs 306737 Specdb::MsMs 306738 Specdb::MsMs 350467 Specdb::MsMs 350468 Specdb::MsMs 350469 Specdb::MsMs 2448901 Specdb::MsMs 2448902 Specdb::MsMs 2448903 Specdb::MsMs 2486862 Specdb::MsMs 2486863 Specdb::MsMs 2486864 Specdb::NmrOneD 95518 Specdb::NmrOneD 95519 Specdb::NmrOneD 95520 Specdb::NmrOneD 95521 Specdb::NmrOneD 95522 Specdb::NmrOneD 95523 Specdb::NmrOneD 95524 Specdb::NmrOneD 95525 Specdb::NmrOneD 95526 Specdb::NmrOneD 95527 Specdb::NmrOneD 95528 Specdb::NmrOneD 95529 Specdb::NmrOneD 95530 Specdb::NmrOneD 95531 Specdb::NmrOneD 95532 Specdb::NmrOneD 95533 Specdb::NmrOneD 95534 Specdb::NmrOneD 95535 Specdb::NmrOneD 95536 Specdb::NmrOneD 95537 Specdb::MsIr 2645 Specdb::MsIr 2646 Specdb::MsIr 2647 HMDB12135 51824 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 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 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823