Mrv1652309272007312D 35 37 0 0 0 0 999 V2000 2503.3664 2500.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2502.6522 2500.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2502.6522 2499.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2501.9381 2499.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2501.2237 2499.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.5117 2499.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2499.7976 2499.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2499.0833 2499.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2499.7976 2500.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2503.3664 2499.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2501.9360 2500.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2500.5076 2500.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2499.0772 2503.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2499.0772 2501.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2498.3629 2502.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2497.6488 2501.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2496.9346 2502.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2497.6488 2500.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2504.7925 2501.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2505.5068 2502.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2504.7925 2503.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2504.0796 2502.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2503.3650 2501.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2503.3650 2503.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2504.0796 2502.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.5063 2501.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2499.7915 2502.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2499.7915 2502.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.5062 2503.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2501.9358 2501.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2501.2210 2502.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2501.2210 2502.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2501.9358 2503.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2502.6504 2502.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2502.6504 2502.0447 0.0000 C 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 3 10 1 0 0 0 0 4 5 1 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 7 9 1 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 18 1 0 0 0 0 19 20 1 0 0 0 0 22 23 2 0 0 0 0 24 25 2 0 0 0 0 25 22 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 13 1 0 0 0 0 27 14 1 0 0 0 0 26 12 1 0 0 0 0 22 19 1 0 0 0 0 25 21 1 0 0 0 0 1 23 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 34 35 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 30 11 2 0 0 0 0 23 35 1 0 0 0 0 34 24 1 0 0 0 0 31 26 2 0 0 0 0 29 32 2 0 0 0 0 M END > <DATABASE_ID> FDB093562 > <DATABASE_NAME> foodb > <SMILES> COC1=C(C\C=C(/C)CCC=C(C)C)C2=C(OC3=CC(O)=C(CC=C(C)C)C(O)=C3C2=O)C=C1O > <INCHI_IDENTIFIER> InChI=1S/C29H34O6/c1-16(2)8-7-9-18(5)11-13-20-25-23(15-22(31)29(20)34-6)35-24-14-21(30)19(12-10-17(3)4)27(32)26(24)28(25)33/h8,10-11,14-15,30-32H,7,9,12-13H2,1-6H3/b18-11+ > <INCHI_KEY> GVDDDYKLKUMEGV-WOJGMQOQSA-N > <FORMULA> C29H34O6 > <MOLECULAR_WEIGHT> 478.585 > <EXACT_MASS> 478.235538815 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 69 > <JCHEM_AVERAGE_POLARIZABILITY> 53.74641456263117 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,6,8-trihydroxy-2-methoxy-7-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one > <ALOGPS_LOGP> 5.79 > <JCHEM_LOGP> 7.658121263333332 > <ALOGPS_LOGS> -5.31 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 7.943402515536937 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.236240834785226 > <JCHEM_PKA_STRONGEST_BASIC> -3.7381174083202393 > <JCHEM_POLAR_SURFACE_AREA> 96.22000000000001 > <JCHEM_REFRACTIVITY> 141.51039999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.32e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> 1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,6,8-trihydroxy-2-methoxy-7-(3-methylbut-2-en-1-yl)xanthen-9-one > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB093562 > <GENERIC_NAME> Cowanin $$$$