Mrv1652309042000272D 42 43 0 0 0 0 999 V2000 9993.907910000.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994.6221 9999.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.338210000.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.0524 9999.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.766510000.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.4807 9999.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.194910000.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.9091 9999.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.623310000.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.3372 9999.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.051010000.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.7648 9999.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.480610000.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.1944 9999.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.908210000.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.6219 9999.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10005.335710000.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.0515 9999.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10008.0010 9999.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.9510 9999.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.051510001.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10008.908710001.4272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10004.6219 9998.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.7648 9998.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.194910001.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.338210001.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9991.959710000.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.009510000.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.9079 9998.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9991.0512 9998.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9992.479610000.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9991.7651 9999.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9991.7651 9998.9540 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9992.4796 9998.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.1941 9998.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.1941 9999.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10007.480510001.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.766010001.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.766010000.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10007.4805 9999.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10008.195010000.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10008.195010001.0163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 37 38 1 0 0 0 0 37 42 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 1 36 1 0 0 0 0 31 27 1 0 0 0 0 31 28 1 0 0 0 0 33 30 1 1 0 0 0 35 29 1 0 0 0 0 18 39 1 0 0 0 0 40 19 1 0 0 0 0 40 20 1 0 0 0 0 42 22 1 1 0 0 0 38 21 1 0 0 0 0 M END > <DATABASE_ID> FDB023128 > <DATABASE_NAME> foodb > <SMILES> C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C > <INCHI_IDENTIFIER> InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1 > <INCHI_KEY> JKQXZKUSFCKOGQ-QAYBQHTQSA-N > <FORMULA> C40H56O2 > <MOLECULAR_WEIGHT> 568.886 > <EXACT_MASS> 568.428031043 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 98 > <JCHEM_AVERAGE_POLARIZABILITY> 73.46744361216797 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol > <ALOGPS_LOGP> 8.30 > <JCHEM_LOGP> 8.350644046 > <ALOGPS_LOGS> -5.94 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 18.907213404525137 > <JCHEM_PKA_STRONGEST_ACIDIC> 18.907213404525137 > <JCHEM_PKA_STRONGEST_BASIC> -0.7887548611967236 > <JCHEM_POLAR_SURFACE_AREA> 40.46 > <JCHEM_REFRACTIVITY> 194.9508 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.49e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> zeaxanthin > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB023128 > <GENERIC_NAME> (3R,3'R,15-cis)-beta,beta-Carotene-3,3'-diol $$$$