Mrv2104 10032320332D 24 25 0 0 0 0 999 V2000 13.8089 -14.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5313 -14.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2264 -14.5967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5357 -13.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8217 -12.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8227 -12.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1032 -11.6818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0937 -10.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3877 -10.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6661 -10.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3943 -9.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6784 -9.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6765 -8.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3895 -7.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3903 -7.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1049 -8.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1059 -9.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8415 -9.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5377 -11.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5789 -10.8535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2525 -12.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9679 -11.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2501 -12.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9793 -13.3040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > <DATABASE_ID> PHUB003074 > <DATABASE_NAME> phytohub > <SMILES> CC(COC1OC(C(O)C(O)C1O)C(O)=O)C1CCC(C)CC1O > <INCHI_IDENTIFIER> InChI=1/C16H28O8/c1-7-3-4-9(10(17)5-7)8(2)6-23-16-13(20)11(18)12(19)14(24-16)15(21)22/h7-14,16-20H,3-6H2,1-2H3,(H,21,22) > <INCHI_KEY> GXELWJUYDJWXCJ-UHFFFAOYNA-N > <FORMULA> C16H28O8 > <MOLECULAR_WEIGHT> 348.392 > <EXACT_MASS> 348.178417862 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 52 > <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE> -0.999727903632691 > <JCHEM_AVERAGE_POLARIZABILITY> 36.24454865490925 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 3,4,5-trihydroxy-6-[2-(2-hydroxy-4-methylcyclohexyl)propoxy]oxane-2-carboxylic acid > <JCHEM_LOGP> -0.1450128473333344 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NEUTRAL_CHARGE> -1 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 12.227169579286237 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.445401242487252 > <JCHEM_PKA_STRONGEST_BASIC> -2.829263079030661 > <JCHEM_POLAR_SURFACE_AREA> 136.68 > <JCHEM_REFRACTIVITY> 81.57770000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <JCHEM_TRADITIONAL_IUPAC> 3,4,5-trihydroxy-6-[2-(2-hydroxy-4-methylcyclohexyl)propoxy]oxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$