Mrv0541 02251208062D 29 30 0 0 1 0 999 V2000 11.7407 -13.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5657 -13.8199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9782 -13.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5657 -12.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9782 -11.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5657 -10.9621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7407 -10.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9782 -10.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8032 -10.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2157 -9.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0408 -9.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8032 -8.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9782 -14.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8032 -14.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2157 -15.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0408 -15.2489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6282 -15.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0408 -14.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7552 -14.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4697 -14.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1842 -14.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8986 -14.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6132 -14.0114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8986 -15.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6132 -15.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1842 -15.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1842 -16.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4697 -15.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7552 -15.6614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 28 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > <DATABASE_ID> FDB029110 > <DATABASE_NAME> foodb > <SMILES> C[C@@H](CCC[C@@H](C)CCC(O)=O)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2 > <INCHI_IDENTIFIER> InChI=1S/C25H40O4/c1-17(8-6-9-18(2)11-12-23(27)28)10-7-14-25(5)15-13-21-16-22(26)19(3)20(4)24(21)29-25/h16-18,26H,6-15H2,1-5H3,(H,27,28)/t17-,18+,25+/m0/s1 > <INCHI_KEY> IITULCXNOMOXAH-YYULODDRSA-N > <FORMULA> C25H40O4 > <MOLECULAR_WEIGHT> 404.5827 > <EXACT_MASS> 404.292659768 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_AVERAGE_POLARIZABILITY> 48.93518741593094 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4R,8S)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4,8-dimethylundecanoic acid > <ALOGPS_LOGP> 6.22 > <JCHEM_LOGP> 7.497897679333333 > <ALOGPS_LOGS> -6.23 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 10.470462122847591 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.044404780703179 > <JCHEM_PKA_STRONGEST_BASIC> -4.852416276880013 > <JCHEM_POLAR_SURFACE_AREA> 66.76 > <JCHEM_REFRACTIVITY> 118.24769999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.38e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (4R,8S)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-2-yl]-4,8-dimethylundecanoic acid > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB029110 > <GENERIC_NAME> 11'-Carboxy-gamma-chromanol $$$$