1.0 2010-04-08 22:14:28 UTC 2019-11-26 03:17:43 UTC FDB019625 N1,N5,N10-Tris-trans-p-coumaroylspermine Constituent of Matricaria chamomilla (German chamomile). N1,N5,N10-Tris-trans-p-coumaroylspermine is found in herbs and spices. N1,N5,N10-Tris-trans-p-coumaroylspermine C37H44N4O6 640.7685 640.32608516 (2E)-N-{3-[(2E)-N-{4-[(2E)-N-(3-aminopropyl)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}-3-(4-hydroxyphenyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enamide (2E)-N-{3-[(2E)-N-{4-[(2E)-N-(3-aminopropyl)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}-3-(4-hydroxyphenyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enamide NCCCN(CCCCN(CCCNC(=O)\C=C\C1=CC=C(O)C=C1)C(=O)\C=C\C1=CC=C(O)C=C1)C(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C37H44N4O6/c38-23-3-27-40(36(46)21-12-30-7-16-33(43)17-8-30)25-1-2-26-41(37(47)22-13-31-9-18-34(44)19-10-31)28-4-24-39-35(45)20-11-29-5-14-32(42)15-6-29/h5-22,42-44H,1-4,23-28,38H2,(H,39,45)/b20-11+,21-12+,22-13+ ZCAPOTKWNMCAIB-YUXOBOFSSA-N belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Coumaric acids and derivatives Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Amino acids and derivatives Carbonyl compounds Cinnamic acid amides Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds Secondary carboxylic acid amides Styrenes Tertiary carboxylic acid amides 1-hydroxy-2-unsubstituted benzenoid Amine Amino acid or derivatives Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxamide group Carboxylic acid derivative Cinnamic acid amide Coumaric acid or derivatives Hydrocarbon derivative Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Primary aliphatic amine Primary amine Secondary carboxylic acid amide Styrene Tertiary carboxylic acid amide logp 4.05 ALOGPS logs -5.76 ALOGPS solubility 1.12e-03 g/l ALOGPS melting_point Mp 109-111 dec. (trifluoroacetate) logp 2.74 ChemAxon pka_strongest_acidic 8.88 ChemAxon pka_strongest_basic 10.14 ChemAxon iupac (2E)-N-{3-[(2E)-N-{4-[(2E)-N-(3-aminopropyl)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}-3-(4-hydroxyphenyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enamide ChemAxon average_mass 640.7685 ChemAxon mono_mass 640.32608516 ChemAxon smiles NCCCN(CCCCN(CCCNC(=O)\C=C\C1=CC=C(O)C=C1)C(=O)\C=C\C1=CC=C(O)C=C1)C(=O)\C=C\C1=CC=C(O)C=C1 ChemAxon formula C37H44N4O6 ChemAxon inchi InChI=1S/C37H44N4O6/c38-23-3-27-40(36(46)21-12-30-7-16-33(43)17-8-30)25-1-2-26-41(37(47)22-13-31-9-18-34(44)19-10-31)28-4-24-39-35(45)20-11-29-5-14-32(42)15-6-29/h5-22,42-44H,1-4,23-28,38H2,(H,39,45)/b20-11+,21-12+,22-13+ ChemAxon inchikey ZCAPOTKWNMCAIB-YUXOBOFSSA-N ChemAxon polar_surface_area 156.43 ChemAxon refractivity 188.33 ChemAxon polarizability 72.65 ChemAxon rotatable_bond_count 18 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 107151 Specdb::MsMs 107152 Specdb::MsMs 107153 Specdb::MsMs 174054 Specdb::MsMs 174055 Specdb::MsMs 174056 Specdb::MsMs 2302794 Specdb::MsMs 2302795 Specdb::MsMs 2302796 Specdb::MsMs 3066806 Specdb::MsMs 3066807 Specdb::MsMs 3066808 Specdb::CMs 24676 Specdb::CMs 614297 Specdb::CMs 614298 Specdb::CMs 614299 Specdb::CMs 614300 Specdb::CMs 614301 Specdb::CMs 614302 Specdb::CMs 614303 Specdb::CMs 614304 Specdb::CMs 614305 Specdb::CMs 614306 Specdb::CMs 614307 Specdb::CMs 614308 Specdb::CMs 614309 Specdb::CMs 614310 Specdb::CMs 614311 Specdb::CMs 614312 Specdb::CMs 614313 Specdb::CMs 614314 Specdb::CMs 614315 Specdb::CMs 614316 Specdb::CMs 614317 Specdb::CMs 614318 Specdb::CMs 614319 Specdb::CMs 614320 HMDB39962 #<Reference:0x000055ce32faaf90> Herbs and Spices Unknown generic