Mrv0541 02241200502D 23 24 0 0 1 0 999 V2000 17.5597 -7.7273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1308 -7.7273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5597 -10.2023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1308 -9.3773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9887 -9.3773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7031 -8.1398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9887 -6.9023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5597 -6.9023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4163 -3.1898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5597 -9.3773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8453 -8.9648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.2742 -8.9648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2742 -8.1398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8453 -8.1398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9887 -7.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1308 -6.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8453 -6.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4163 -6.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1308 -5.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8453 -5.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4163 -5.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1308 -4.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4163 -4.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 14 2 1 6 0 0 0 2 16 1 0 0 0 0 10 3 1 6 0 0 0 11 4 1 1 0 0 0 12 5 1 1 0 0 0 6 15 1 0 0 0 0 7 15 2 0 0 0 0 8 17 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 6 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > <DATABASE_ID> FDB027481 > <DATABASE_NAME> foodb > <SMILES> NCCC1=CC(O)=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 > <INCHI_IDENTIFIER> InChI=1S/C14H19NO8/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14,16-19H,3-4,15H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1 > <INCHI_KEY> CQASRCDNLNMIJY-BYNIDDHOSA-N > <FORMULA> C14H19NO8 > <MOLECULAR_WEIGHT> 329.3026 > <EXACT_MASS> 329.111066589 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_AVERAGE_POLARIZABILITY> 31.44788217315186 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S,4S,5R,6S)-6-[4-(2-aminoethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid > <ALOGPS_LOGP> -2.12 > <JCHEM_LOGP> -3.4301786993281453 > <ALOGPS_LOGS> -1.29 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 10.151323648968098 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.7901423350033108 > <JCHEM_PKA_STRONGEST_BASIC> 9.5045522004217 > <JCHEM_POLAR_SURFACE_AREA> 162.70000000000002 > <JCHEM_REFRACTIVITY> 75.26 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.70e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> dopamine glucuronide > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB027481 > <GENERIC_NAME> Dopamine glucuronide $$$$