Mrv0541 02231220352D 23 23 0 0 0 0 999 V2000 18.1898 -11.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3333 -3.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9042 -3.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0464 -10.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0464 -10.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7608 -11.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7608 -9.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4754 -10.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4754 -10.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2212 -10.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6337 -9.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7608 -8.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1898 -9.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4754 -8.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4754 -7.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7608 -7.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1898 -7.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1898 -6.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9042 -5.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9042 -5.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1898 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6187 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6187 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 23 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > <DATABASE_ID> FDB023862 > <DATABASE_NAME> foodb > <SMILES> C\C(\C=C\C1=C(C)C(O)CCC1(C)C)=C/C=C/C(/C)=C/C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+ > <INCHI_KEY> KGUMXGDKXYTTEY-FRCNGJHJSA-N > <FORMULA> C20H28O3 > <MOLECULAR_WEIGHT> 316.4345 > <EXACT_MASS> 316.203844762 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_AVERAGE_POLARIZABILITY> 37.3273712112017 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid > <ALOGPS_LOGP> 5.04 > <JCHEM_LOGP> 3.783556644 > <ALOGPS_LOGS> -4.55 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 18.183567392005994 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.996647916720609 > <JCHEM_PKA_STRONGEST_BASIC> -1.4063077944597322 > <JCHEM_POLAR_SURFACE_AREA> 57.53 > <JCHEM_REFRACTIVITY> 99.3063 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 9.01e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> 4-hydroxyretinoic acid > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB023862 > <GENERIC_NAME> 4-Hydroxyretinoic acid $$$$