Mrv0541 02241212522D 43 44 0 0 0 0 999 V2000 -7.0702 1.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3557 1.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6413 1.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9268 1.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2123 1.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2123 0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9267 -0.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9268 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6412 -1.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6412 -2.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3556 -2.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3557 -3.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0701 -3.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0701 -4.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7846 -5.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7846 -5.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4990 -6.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4991 -7.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2135 -7.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7847 1.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4991 1.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4991 0.3365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7847 -0.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0702 0.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3557 -0.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2136 -0.0760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3680 2.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3722 2.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9268 2.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2123 -1.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7846 -3.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2135 -5.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2135 -8.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4990 -8.7384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0995 -9.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9280 -8.7385 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.6424 -8.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2555 -8.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9200 -9.6316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2135 -9.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7286 -7.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9505 -7.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3325 -10.3461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 24 1 2 0 0 0 0 20 1 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 26 1 1 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 4 29 1 0 0 0 0 8 30 1 0 0 0 0 13 31 1 0 0 0 0 17 32 1 0 0 0 0 19 33 1 0 0 0 0 36 33 1 6 0 0 0 33 34 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 35 39 1 0 0 0 0 36 40 1 1 0 0 0 37 41 1 0 0 0 0 37 42 1 0 0 0 0 39 43 1 1 0 0 0 M END > <DATABASE_ID> FDB004641 > <DATABASE_NAME> foodb > <SMILES> O[C@H]1CC(C)(C)[C@@](C)(C1)C(=O)\C=C\C(\C)=C\C=C\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/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+/t34-,35+,40+/m1/s1 > <INCHI_KEY> VYIRVAXUEZSDNC-CYGCORCPSA-N > <FORMULA> C40H56O3 > <MOLECULAR_WEIGHT> 584.8708 > <EXACT_MASS> 584.422945658 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_AVERAGE_POLARIZABILITY> 73.116346774745 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one > <ALOGPS_LOGP> 8.20 > <JCHEM_LOGP> 8.505371160666666 > <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> 15.20725097551032 > <JCHEM_PKA_STRONGEST_BASIC> -1.089718705187765 > <JCHEM_POLAR_SURFACE_AREA> 57.53 > <JCHEM_REFRACTIVITY> 194.96380000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.77e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB004641 > <GENERIC_NAME> 9-cis-Capsanthin $$$$