Mrv0541 05061310552D 56 60 0 0 0 0 999 V2000 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 1 2 0 0 0 0 10 2 1 0 0 0 0 11 3 2 0 0 0 0 11 4 1 0 0 0 0 12 5 2 0 0 0 0 12 6 1 0 0 0 0 13 7 2 0 0 0 0 13 8 1 0 0 0 0 14 1 1 0 0 0 0 15 2 2 0 0 0 0 16 3 1 0 0 0 0 17 4 2 0 0 0 0 18 5 1 0 0 0 0 19 6 2 0 0 0 0 20 7 1 0 0 0 0 21 8 2 0 0 0 0 22 9 1 0 0 0 0 23 14 2 0 0 0 0 23 15 1 0 0 0 0 24 16 2 0 0 0 0 24 17 1 0 0 0 0 25 18 2 0 0 0 0 25 19 1 0 0 0 0 26 20 2 0 0 0 0 26 21 1 0 0 0 0 27 22 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 10 1 0 0 0 0 31 11 1 0 0 0 0 32 12 1 0 0 0 0 33 13 1 0 0 0 0 34 29 1 0 0 0 0 35 14 1 0 0 0 0 36 15 1 0 0 0 0 37 16 1 0 0 0 0 38 17 1 0 0 0 0 39 18 1 0 0 0 0 40 19 1 0 0 0 0 41 20 1 0 0 0 0 42 21 1 0 0 0 0 43 23 1 0 0 0 0 44 24 1 0 0 0 0 45 25 1 0 0 0 0 46 26 1 0 0 0 0 47 27 1 0 0 0 0 48 30 2 0 0 0 0 49 31 2 0 0 0 0 50 32 2 0 0 0 0 51 33 2 0 0 0 0 52 9 1 0 0 0 0 52 30 1 0 0 0 0 53 22 1 0 0 0 0 53 34 1 0 0 0 0 54 28 1 0 0 0 0 54 31 1 0 0 0 0 55 29 1 0 0 0 0 55 32 1 0 0 0 0 56 33 1 0 0 0 0 56 34 1 0 0 0 0 M END > <DATABASE_ID> FDB018716 > <DATABASE_NAME> foodb > <SMILES> OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1 > <INCHI_IDENTIFIER> InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2 > <INCHI_KEY> RATQVALKDAUZBW-UHFFFAOYSA-N > <FORMULA> C34H28O22 > <MOLECULAR_WEIGHT> 788.5729 > <EXACT_MASS> 788.10722258 > <JCHEM_ACCEPTOR_COUNT> 18 > <JCHEM_AVERAGE_POLARIZABILITY> 73.65779902027674 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 13 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [3-hydroxy-4,5,6-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate > <ALOGPS_LOGP> 2.86 > <JCHEM_LOGP> 3.4058763166666672 > <ALOGPS_LOGS> -3.01 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 7.947476786811014 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.520785448176891 > <JCHEM_PKA_STRONGEST_BASIC> -5.548951580892507 > <JCHEM_POLAR_SURFACE_AREA> 377.42 > <JCHEM_REFRACTIVITY> 178.98220000000015 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.64e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> [3-hydroxy-4,5,6-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB018716 > <GENERIC_NAME> 1,2,3,6-Tetragalloyl-beta-D-glucopyranose $$$$