1.0 2010-04-08 22:13:06 UTC 2015-07-20 23:39:00 UTC FDB017464 Pentigetide Immunoglobulin E fragment Aspartylserylaspartylprolylarginine Hamburger pentapeptide HEPP Human IgE pentapeptide Pentigetid Pentigetida Pentigetide (usan/inn) Pentigetidum Pentigide Pentyde Pentyde (TN) C22H36N8O11 588.5682 588.250354034 (2S)-2-[(Z)-{[(2S)-1-[(2S)-2-[(Z)-[(2S)-2-[(Z)-[(2S)-2-amino-3-carboxy-1-hydroxypropylidene]amino]-1,3-dihydroxypropylidene]amino]-3-carboxypropanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-5-carbamimidamidopentanoic acid (2S)-2-[(Z)-{[(2S)-1-[(2S)-2-[(Z)-[(2S)-2-[(Z)-[(2S)-2-amino-3-carboxy-1-hydroxypropylidene]amino]-1,3-dihydroxypropylidene]amino]-3-carboxypropanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-5-carbamimidamidopentanoic acid 62087-72-3 N[C@@H](CC(O)=O)C(\O)=N\[C@@H](CO)C(\O)=N\[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1\C(O)=N\[C@@H](CCCNC(N)=N)C(O)=O InChI=1S/C22H36N8O11/c23-10(7-15(32)33)17(36)29-13(9-31)18(37)28-12(8-16(34)35)20(39)30-6-2-4-14(30)19(38)27-11(21(40)41)3-1-5-26-22(24)25/h10-14,31H,1-9,23H2,(H,27,38)(H,28,37)(H,29,36)(H,32,33)(H,34,35)(H,40,41)(H4,24,25,26)/t10-,11-,12-,13-,14-/m0/s1 KQDIGHIVUUADBZ-PEDHHIEDSA-N belongs to the class of organic compounds known as hydroxyisoflavonoids. These are organic compounds containing an isoflavonoid skeleton carrying one or more hydroxyl groups. Hydroxyisoflavonoids Organic compounds Phenylpropanoids and polyketides Isoflavonoids Hydroxyisoflavonoids Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 7-hydroxycoumarins Alkyl aryl ethers Anisoles Benzene and substituted derivatives Heteroaromatic compounds Hydrocarbon derivatives Isoflav-3-enones Lactones Organic oxides Oxacyclic compounds Pyranones and derivatives Resorcinols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 7-hydroxycoumarin Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Coumarin Ether Heteroaromatic compound Hydrocarbon derivative Hydroxycoumarin Hydroxyisoflavonoid Isoflav-3-enone skeleton Lactone Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Pyran Pyranone Resorcinol Other Flavonoids aromatic ether coumarins resorcinols logp -2.62 ALOGPS logs -3.43 ALOGPS solubility 2.18e-01 g/l ALOGPS melting_point Mp 185-200° dec. logp -7.6 ChemAxon pka_strongest_acidic 2.96 ChemAxon pka_strongest_basic 12.04 ChemAxon iupac (2S)-2-[(Z)-{[(2S)-1-[(2S)-2-[(Z)-[(2S)-2-[(Z)-[(2S)-2-amino-3-carboxy-1-hydroxypropylidene]amino]-1,3-dihydroxypropylidene]amino]-3-carboxypropanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino]-5-carbamimidamidopentanoic acid ChemAxon average_mass 588.5682 ChemAxon mono_mass 588.250354034 ChemAxon smiles N[C@@H](CC(O)=O)C(\O)=N\[C@@H](CO)C(\O)=N\[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1\C(O)=N\[C@@H](CCCNC(N)=N)C(O)=O ChemAxon formula C22H36N8O11 ChemAxon inchi InChI=1S/C22H36N8O11/c23-10(7-15(32)33)17(36)29-13(9-31)18(37)28-12(8-16(34)35)20(39)30-6-2-4-14(30)19(38)27-11(21(40)41)3-1-5-26-22(24)25/h10-14,31H,1-9,23H2,(H,27,38)(H,28,37)(H,29,36)(H,32,33)(H,34,35)(H,40,41)(H4,24,25,26)/t10-,11-,12-,13-,14-/m0/s1 ChemAxon inchikey KQDIGHIVUUADBZ-PEDHHIEDSA-N ChemAxon polar_surface_area 338.13 ChemAxon refractivity 145.98 ChemAxon polarizability 56.42 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 18 ChemAxon donor_count 11 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 109542 Specdb::MsMs 109543 Specdb::MsMs 109544 Specdb::MsMs 176994 Specdb::MsMs 176995 Specdb::MsMs 176996 Specdb::MsMs 2771675 Specdb::MsMs 2771676 Specdb::MsMs 2771677 Specdb::MsMs 2910170 Specdb::MsMs 2910171 Specdb::MsMs 2910172 Specdb::NmrOneD 25162 Specdb::NmrOneD 25163 Specdb::NmrOneD 25164 Specdb::NmrOneD 25165 Specdb::NmrOneD 25166 Specdb::NmrOneD 25167 Specdb::NmrOneD 25168 Specdb::NmrOneD 25169 Specdb::NmrOneD 25170 Specdb::NmrOneD 25171 Specdb::NmrOneD 25172 Specdb::NmrOneD 25173 Specdb::NmrOneD 25174 Specdb::NmrOneD 25175 Specdb::NmrOneD 25176 Specdb::NmrOneD 25177 Specdb::NmrOneD 25178 Specdb::NmrOneD 25179 Specdb::NmrOneD 25180 Specdb::NmrOneD 25181 Specdb::CMs 23966 Specdb::CMs 45732 Specdb::CMs 282812 Specdb::CMs 413144 Specdb::CMs 413145 Specdb::CMs 413146 Specdb::CMs 413147 Specdb::CMs 413148 Specdb::CMs 413149 Specdb::CMs 413150 Specdb::CMs 413151 Specdb::CMs 413152 Specdb::CMs 413153 Specdb::CMs 413154 Specdb::CMs 413155 Specdb::CMs 413156 Specdb::CMs 413157 Specdb::CMs 413158 Specdb::CMs 413159 Specdb::CMs 413160 Specdb::CMs 413161 Specdb::CMs 413162 Specdb::CMs 413163 Specdb::CMs 413164 Specdb::CMs 413165 HMDB38221 #<Reference:0x000055ce30c2e148>