Mrv0541 02241221372D 35 38 0 0 1 0 999 V2000 22.8652 -12.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3004 -13.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0127 -12.6140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.7249 -13.0242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.4429 -12.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1550 -13.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2979 -13.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5795 -13.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2975 -12.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0038 -13.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0070 -14.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7192 -13.9757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.4371 -14.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1492 -13.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8616 -14.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5737 -13.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2917 -14.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0038 -13.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0013 -15.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4314 -15.2179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8559 -15.2235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2860 -15.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5825 -12.6140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7188 -14.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4375 -13.9843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7204 -15.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4371 -11.7936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7162 -12.6253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8651 -13.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4350 -13.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0127 -11.7878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7134 -14.8019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7192 -12.1980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7078 -15.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1627 -14.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17 18 2 0 0 0 0 11 19 2 0 0 0 0 9 10 2 0 0 0 0 13 20 2 0 0 0 0 5 6 1 0 0 0 0 15 21 1 0 0 0 0 7 11 1 0 0 0 0 17 22 1 0 0 0 0 6 1 1 0 0 0 0 2 23 1 0 0 0 0 4 12 1 0 0 0 0 6 14 2 0 0 0 0 8 16 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 18 24 1 0 0 0 0 3 4 1 0 0 0 0 24 25 1 0 0 0 0 12 13 1 0 0 0 0 24 26 2 0 0 0 0 2 7 2 0 0 0 0 5 27 2 0 0 0 0 13 14 1 0 0 0 0 10 28 1 0 0 0 0 2 3 1 0 0 0 0 23 29 1 0 0 0 0 14 15 1 0 0 0 0 28 30 1 0 0 0 0 1 8 2 0 0 0 0 3 31 1 1 0 0 0 15 16 2 0 0 0 0 12 32 1 1 0 0 0 4 5 1 0 0 0 0 4 33 1 1 0 0 0 16 17 1 0 0 0 0 32 34 1 0 0 0 0 8 9 1 0 0 0 0 25 35 1 0 0 0 0 M END > <DATABASE_ID> FDB001867 > <DATABASE_NAME> foodb > <SMILES> COC(=O)C1=C(C)C2=C(O)C3=C(C=C2C=C1OC)C(=O)[C@@]1(O)[C@H](O)C(OC)=CC(=O)[C@@]1(OC)C3=O > <INCHI_IDENTIFIER> InChI=1S/C24H22O11/c1-9-15-10(7-12(32-2)16(9)22(30)34-4)6-11-17(18(15)26)21(29)24(35-5)14(25)8-13(33-3)20(28)23(24,31)19(11)27/h6-8,20,26,28,31H,1-5H3/t20-,23-,24-/m1/s1 > <INCHI_KEY> QSPIPUXWSNFXCK-AGILITTLSA-N > <FORMULA> C24H22O11 > <MOLECULAR_WEIGHT> 486.4249 > <EXACT_MASS> 486.116211546 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_AVERAGE_POLARIZABILITY> 47.49798968572925 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> methyl (6aR,7S,10aR)-6a,7,12-trihydroxy-3,8,10a-trimethoxy-1-methyl-6,10,11-trioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate > <ALOGPS_LOGP> 2.25 > <JCHEM_LOGP> 1.5009800106666664 > <ALOGPS_LOGS> -3.27 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 10.340111341175927 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.905979899177597 > <JCHEM_PKA_STRONGEST_BASIC> -3.9205464621935286 > <JCHEM_POLAR_SURFACE_AREA> 165.89 > <JCHEM_REFRACTIVITY> 120.65749999999994 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.60e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> methyl (6aR,7S,10aR)-6a,7,12-trihydroxy-3,8,10a-trimethoxy-1-methyl-6,10,11-trioxo-7H-tetracene-2-carboxylate > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB001867 > <GENERIC_NAME> Foeniculoside X $$$$