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Showing structure for FDB093568 (Dulcisxanthone B)
Mrv1652309272007262D 30 32 0 0 0 0 999 V2000 2500.4113 2497.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2501.1242 2497.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2501.1242 2496.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.4113 2495.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2501.8392 2495.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2498.9813 2497.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2497.5493 2497.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2496.1194 2499.9699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2495.2651 2499.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2496.1194 2498.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2495.4023 2498.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2494.6874 2498.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2493.9724 2498.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2494.6874 2497.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2501.8392 2498.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2501.8392 2499.9699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2497.5494 2498.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2496.8354 2498.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2496.8354 2499.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2497.5493 2499.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2501.1238 2498.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.4099 2498.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.4098 2499.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2501.1238 2499.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2498.9801 2498.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2498.2663 2498.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2498.2663 2499.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2498.9801 2499.9680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2499.6940 2499.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2499.6940 2498.7316 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 5 1 0 0 0 0 8 9 1 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 14 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 23 24 2 0 0 0 0 24 21 1 0 0 0 0 21 15 1 0 0 0 0 24 16 1 0 0 0 0 1 22 1 0 0 0 0 19 8 1 0 0 0 0 18 10 1 0 0 0 0 17 7 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 29 30 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 25 6 2 0 0 0 0 26 17 2 0 0 0 0 20 27 2 0 0 0 0 22 30 1 0 0 0 0 29 23 1 0 0 0 0 M END > <DATABASE_ID> FDB093568 > <DATABASE_NAME> foodb > <SMILES> COC1=C(CC=C(C)C)C(O)=C2C(=O)C3=C(OC2=C1)C=C(O)C(O)=C3CC=C(C)C > <INCHI_IDENTIFIER> InChI=1S/C24H26O6/c1-12(2)6-8-14-17(29-5)11-19-21(23(14)27)24(28)20-15(9-7-13(3)4)22(26)16(25)10-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3 > <INCHI_KEY> ZKLPJPFTGPFGBI-UHFFFAOYSA-N > <FORMULA> C24H26O6 > <MOLECULAR_WEIGHT> 410.466 > <EXACT_MASS> 410.172938557 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 56 > <JCHEM_AVERAGE_POLARIZABILITY> 44.790636417594726 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1,6,7-trihydroxy-3-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one > <ALOGPS_LOGP> 4.43 > <JCHEM_LOGP> 5.998406988333334 > <ALOGPS_LOGS> -4.63 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.278803009570394 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.400411996263845 > <JCHEM_PKA_STRONGEST_BASIC> -3.7359176261087055 > <JCHEM_POLAR_SURFACE_AREA> 96.22000000000001 > <JCHEM_REFRACTIVITY> 117.70779999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.66e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> 1,6,7-trihydroxy-3-methoxy-2,8-bis(3-methylbut-2-en-1-yl)xanthen-9-one > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB093568 (Dulcisxanthone B)