Mrv0541 10221206002D 53 59 0 0 0 0 999 V2000 -9.3278 2.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3278 2.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0423 3.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7568 2.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7568 2.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0423 1.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8988 2.0165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8988 2.8415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6133 3.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6133 1.6040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0423 0.7791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4713 3.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1844 3.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7554 3.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7554 4.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4699 4.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1844 4.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4699 2.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0409 4.4915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4699 5.3165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5565 -1.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2710 -1.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2710 -2.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5565 -3.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8420 -2.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8420 -1.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1276 -1.5060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1276 -3.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4131 -2.7435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4131 -1.9185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6986 -1.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9842 -0.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6986 -0.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9842 -1.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2697 -1.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2697 -0.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5552 -0.2685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5565 -3.9810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6986 -3.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9854 -1.5060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5552 -1.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1843 1.6040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2696 -5.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5551 -5.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5551 -4.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2696 -3.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9841 -4.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9840 -5.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8406 -5.6308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8407 -3.9809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2695 -6.4559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6986 -3.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4131 -4.3935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 9 2 1 0 0 0 0 2 1 1 0 0 0 0 1 10 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 8 13 1 6 0 0 0 17 13 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 28 1 0 0 0 0 26 25 2 0 0 0 0 27 26 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 6 0 0 0 33 31 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 36 2 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 29 39 1 6 0 0 0 22 40 1 0 0 0 0 10 21 1 1 0 0 0 35 41 1 0 0 0 0 7 42 1 6 0 0 0 52 39 1 0 0 0 0 43 44 2 0 0 0 0 43 48 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 44 49 1 0 0 0 0 45 50 1 0 0 0 0 43 51 1 0 0 0 0 47 52 1 0 0 0 0 52 53 2 0 0 0 0 M END > <DATABASE_ID> FDB001640 > <DATABASE_NAME> foodb > <SMILES> O[C@H]1[C@H](OC2=CC(O)=CC(O)=C2[C@@H]1C1=C(O)C=C(O)C2=C1O[C@@H]([C@@H](C2)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1 > <INCHI_IDENTIFIER> InChI=1S/C37H30O16/c38-16-9-23(44)29-27(10-16)51-35(14-2-4-19(40)22(43)6-14)33(49)31(29)30-24(45)12-20(41)17-11-28(52-37(50)15-7-25(46)32(48)26(47)8-15)34(53-36(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,28,31,33-35,38-49H,11H2/t28-,31-,33-,34-,35-/m1/s1 > <INCHI_KEY> VLFKNLZNDSEVBZ-BTWXELLASA-N > <FORMULA> C37H30O16 > <MOLECULAR_WEIGHT> 730.6245 > <EXACT_MASS> 730.153384912 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_AVERAGE_POLARIZABILITY> 68.50189909051352 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 12 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate > <ALOGPS_LOGP> 3.32 > <JCHEM_LOGP> 4.700348897333333 > <ALOGPS_LOGS> -4.00 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.848679852950948 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.025033737550777 > <JCHEM_PKA_STRONGEST_BASIC> -5.214620821846933 > <JCHEM_POLAR_SURFACE_AREA> 287.5199999999999 > <JCHEM_REFRACTIVITY> 182.27270000000007 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.37e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB001640 > <GENERIC_NAME> Epicatechin-(4beta->8)-epicatechin 3'-gallate $$$$