Mrv0541 05061312212D 36 35 0 0 0 0 999 V2000 12.1836 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3322 11.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8980 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3322 10.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6125 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6177 10.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3270 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6177 9.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0414 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9032 9.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7559 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9032 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4704 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1849 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8993 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6138 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3283 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0427 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7572 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4717 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1862 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9006 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6151 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3296 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0440 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7585 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1887 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4730 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4743 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1874 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7598 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9019 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0453 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6164 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3309 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3309 7.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 12 1 0 0 0 0 28 26 1 0 0 0 0 29 27 2 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 M END > <DATABASE_ID> FDB020903 > <DATABASE_NAME> foodb > <SMILES> CCCCCCCCCCCCCCCCCCCCCCCCC(O)CC\C=C\CCCCC=C > <INCHI_IDENTIFIER> InChI=1S/C35H68O/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-35(36)33-31-29-27-12-10-8-6-4-2/h4,27,29,35-36H,2-3,5-26,28,30-34H2,1H3/b29-27+ > <INCHI_KEY> MUCYVLDLUUTKSG-ORIPQNMZSA-N > <FORMULA> C35H68O > <MOLECULAR_WEIGHT> 504.9138 > <EXACT_MASS> 504.527016798 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_AVERAGE_POLARIZABILITY> 72.78230787591714 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (7E)-pentatriaconta-1,7-dien-11-ol > <ALOGPS_LOGP> 10.92 > <JCHEM_LOGP> 13.971001007666665 > <ALOGPS_LOGS> -7.81 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 18.57776754929646 > <JCHEM_PKA_STRONGEST_BASIC> -1.233884473937728 > <JCHEM_POLAR_SURFACE_AREA> 20.23 > <JCHEM_REFRACTIVITY> 165.6674 > <JCHEM_ROTATABLE_BOND_COUNT> 31 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.87e-06 g/l > <JCHEM_TRADITIONAL_IUPAC> (7E)-pentatriaconta-1,7-dien-11-ol > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB020903 > <GENERIC_NAME> 1,7-Pentatriacontadien-11-ol $$$$