1.0 2016-09-30 22:52:04 UTC 2020-05-11 20:39:53 UTC BMDB0002172 BMDB02172 N1,N12-Diacetylspermine DASpm N',n''-diacetylspermine Diacetylspermine N1,N12-Diacetylspermine C14H30N4O2 286.4136 286.236876224 N-[3-({4-[(3-acetamidopropyl)amino]butyl}amino)propyl]acetamide N(1),N(12)-diacetylspermine 61345-83-3 CC(=O)NCCCNCCCCNCCCNC(C)=O InChI=1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20) NPDTUDWGJMBVEP-UHFFFAOYSA-N belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group). Organic compounds Organic acids and derivatives Carboximidic acids and derivatives Carboximidic acids Carboximidic acids Dialkylamines Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Aliphatic acyclic compound Amine Carboximidic acid Hydrocarbon derivative Organic 1,3-dipolar compound Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Secondary aliphatic amine Secondary amine Aliphatic acyclic compounds acetylspermine Solid logp -0.18 ALOGPS logs -3.43 ALOGPS logp -1.8 ChemAxon pka_strongest_acidic 15.99 ChemAxon pka_strongest_basic 10.78 ChemAxon iupac N-[3-({4-[(3-acetamidopropyl)amino]butyl}amino)propyl]acetamide ChemAxon average_mass 286.4136 ChemAxon mono_mass 286.236876224 ChemAxon smiles CC(=O)NCCCNCCCCNCCCNC(C)=O ChemAxon formula C14H30N4O2 ChemAxon inchi InChI=1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20) ChemAxon inchikey NPDTUDWGJMBVEP-UHFFFAOYSA-N ChemAxon polar_surface_area 82.26 ChemAxon refractivity 81.45 ChemAxon polarizability 35.39 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 4 ChemAxon donor_count 4 ChemAxon physiological_charge 2 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 16312 Specdb::CMs 152097 Specdb::MsMs 29531 Specdb::MsMs 29532 Specdb::MsMs 29533 Specdb::MsMs 36089 Specdb::MsMs 36090 Specdb::MsMs 36091 Specdb::MsMs 2663701 Specdb::MsMs 2663702 Specdb::MsMs 2663703 Specdb::MsMs 3015204 Specdb::MsMs 3015205 Specdb::MsMs 3015206 Specdb::NmrOneD 149100 Specdb::NmrOneD 149101 Specdb::NmrOneD 149102 Specdb::NmrOneD 149103 Specdb::NmrOneD 149104 Specdb::NmrOneD 149105 Specdb::NmrOneD 149106 Specdb::NmrOneD 149107 Specdb::NmrOneD 149108 Specdb::NmrOneD 149109 Specdb::NmrOneD 149110 Specdb::NmrOneD 149111 Specdb::NmrOneD 149112 Specdb::NmrOneD 149113 Specdb::NmrOneD 149114 Specdb::NmrOneD 149115 Specdb::NmrOneD 149116 Specdb::NmrOneD 149117 Specdb::NmrOneD 149118 Specdb::NmrOneD 149119 Placenta Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB022884 117134 132680 C03413 28101 6525