Mrv0541 02231219442D 38 41 0 0 1 0 999 V2000 14.5759 -20.2643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8662 -19.0239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0253 -17.7460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0253 -18.5710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.3107 -18.9835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5963 -18.5710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.8059 -17.4946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.3107 -17.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8455 -18.9892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.8059 -18.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5963 -17.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2874 -18.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3240 -19.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0621 -16.7105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0253 -16.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8389 -19.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0809 -18.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5831 -20.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8068 -18.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0671 -20.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2989 -18.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8694 -16.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2919 -19.8545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.5112 -16.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1257 -15.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9330 -15.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1893 -14.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8630 -19.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1469 -20.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6383 -14.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9966 -14.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4340 -19.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7180 -20.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0051 -19.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5459 -19.2048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8173 -19.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2354 -18.1283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5931 -17.5049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23 1 1 1 0 0 0 1 28 1 0 0 0 0 2 28 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 1 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 35 1 6 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 36 1 1 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 37 1 6 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 38 1 6 0 0 0 8 11 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 1 0 0 0 10 12 1 0 0 0 0 13 18 1 0 0 0 0 14 22 1 0 0 0 0 14 24 1 6 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 23 1 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > <DATABASE_ID> FDB023174 > <DATABASE_NAME> foodb > <SMILES> [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCC)[C@H](C)CCCC(C)C > <INCHI_IDENTIFIER> InChI=1S/C32H54O2/c1-7-8-12-30(33)34-25-17-19-31(5)24(21-25)13-14-26-28-16-15-27(23(4)11-9-10-22(2)3)32(28,6)20-18-29(26)31/h13,22-23,25-29H,7-12,14-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1 > <INCHI_KEY> RWTQCZGAMKTBRV-PTHRTHQKSA-N > <FORMULA> C32H54O2 > <MOLECULAR_WEIGHT> 470.77 > <EXACT_MASS> 470.412380972 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_AVERAGE_POLARIZABILITY> 60.93731366873136 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl pentanoate > <ALOGPS_LOGP> 8.15 > <JCHEM_LOGP> 9.143687618000001 > <ALOGPS_LOGS> -7.71 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -7.042196792783926 > <JCHEM_POLAR_SURFACE_AREA> 26.3 > <JCHEM_REFRACTIVITY> 143.59689999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.10e-06 g/l > <JCHEM_TRADITIONAL_IUPAC> cholesteryl valerate > <JCHEM_VEBER_RULE> 1 > <FOODB_ID> FDB023174 > <GENERIC_NAME> CE(5:0) $$$$