Mrv0541 02241200502D 21 22 0 0 1 0 999 V2000 16.9793 -7.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4082 -8.8094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9793 -9.6344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5503 -8.8094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5503 -6.3345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8359 -7.5719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4082 -7.1594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6937 -8.3969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9793 -8.8094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.6937 -7.5719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2648 -8.3969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2648 -7.5719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.4082 -6.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5503 -7.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1227 -5.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1227 -5.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4082 -4.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8371 -4.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4082 -3.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8371 -3.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1227 -3.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 8 2 1 6 0 0 0 9 3 1 1 0 0 0 11 4 1 6 0 0 0 5 14 1 0 0 0 0 6 14 2 0 0 0 0 10 7 1 1 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 M END > <DATABASE_ID> FDB027475 > <DATABASE_NAME> foodb > <SMILES> O[C@@H]1[C@@H](O)[C@H](NCCC2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C14H19NO6/c16-9-10(17)12(14(19)20)21-13(11(9)18)15-7-6-8-4-2-1-3-5-8/h1-5,9-13,15-18H,6-7H2,(H,19,20)/t9-,10-,11+,12-,13+/m0/s1 > <INCHI_KEY> OYNLGXUYULDVEJ-IEECTRCBSA-N > <FORMULA> C14H19NO6 > <MOLECULAR_WEIGHT> 297.3038 > <EXACT_MASS> 297.121237345 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_AVERAGE_POLARIZABILITY> 29.883497616878774 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2-phenylethyl)amino]oxane-2-carboxylic acid > <ALOGPS_LOGP> -1.46 > <JCHEM_LOGP> -2.7472955778617694 > <ALOGPS_LOGS> -1.16 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.48279345703823 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.3003963509938026 > <JCHEM_PKA_STRONGEST_BASIC> 7.809081648360088 > <JCHEM_POLAR_SURFACE_AREA> 119.25 > <JCHEM_REFRACTIVITY> 71.59050000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.07e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> phenethylamine glucuronide > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB027475 > <GENERIC_NAME> Phenethylamine glucuronide $$$$