Mrv1652306242119493D 58 63 0 0 0 0 999 V2000 1.1927 2.3865 -0.6936 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6138 1.2447 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 0.1718 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7109 0.4134 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 -0.5652 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9933 -0.2340 -0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0664 -1.0691 0.2035 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0012 -1.0546 -0.8328 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7034 0.1234 -0.7355 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1052 -0.0347 -1.2313 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8213 1.1505 -1.1368 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8753 -1.1268 -0.5678 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1104 -1.2292 -1.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5969 0.6240 0.6650 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8669 1.7975 0.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9259 -0.5395 1.3666 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8070 -1.4851 1.8281 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2631 -1.8270 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1178 -2.1223 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 -3.4007 0.7516 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 -1.1215 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4769 -1.3542 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9229 -2.4864 0.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4588 -0.2822 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0452 0.9869 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9662 1.9980 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3343 1.7269 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7410 0.4619 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8081 -0.5502 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2052 -1.8405 0.3307 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2082 0.4084 -0.2422 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7462 0.5760 1.1486 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3241 1.9621 1.1301 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6396 2.2232 -0.1921 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5778 1.7059 -0.9398 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4451 2.5182 -0.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0445 1.4124 -0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8294 -2.1162 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2059 0.8780 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0538 -0.2797 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1897 1.8602 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1358 -0.9016 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3404 -2.0778 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3667 -0.2768 -1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6096 0.7268 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1769 2.2238 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2121 -0.1791 2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3293 -2.0539 2.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9322 -2.6494 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3382 -3.8028 0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6378 3.0022 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1827 -2.0443 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6086 -0.4790 -0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5744 -0.1378 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8988 0.4738 1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6088 2.7316 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2725 1.9974 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8365 1.5359 -1.9910 H 0 0 0 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 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 5 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 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 1 0 0 0 0 25 2 1 0 0 0 0 36 27 1 0 0 0 0 21 3 1 0 0 0 0 29 24 1 0 0 0 0 35 31 1 0 0 0 0 16 7 1 0 0 0 0 4 37 1 0 0 0 0 7 38 1 1 0 0 0 9 39 1 6 0 0 0 10 40 1 6 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 1 0 0 0 15 46 1 0 0 0 0 16 47 1 1 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 20 50 1 0 0 0 0 26 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 6 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 35 58 1 6 0 0 0 M END > NP0013755 > NP-MRD > [H]OC1=C2C(=O)C3=C(C([H])=C4O[C@@]5([H])OC([H])([H])C([H])([H])[C@@]5([H])C4=C3O[H])C(=O)C2=C([H])C(O[C@]2([H])O[C@@]([H])([C@]([H])(O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[H] > InChI=1S/C24H22O12/c25-6-12(27)22-20(31)21(32)24(36-22)34-7-3-9-14(11(26)4-7)18(29)16-10(17(9)28)5-13-15(19(16)30)8-1-2-33-23(8)35-13/h3-5,8,12,20-27,30-32H,1-2,6H2/t8-,12+,20+,21+,22-,23+,24+/m0/s1 > OLFHZTHTAYTUJX-RRBVTZQMSA-N > C24H22O12 > 502.428 > 502.111126148 > 12 > 58 > 49.07946376151007 > 0 > 6 > 0 > 0 > (4S,8R)-16-{[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy}-2,18-dihydroxy-7,9-dioxapentacyclo[10.8.0.0^{3,10}.0^{4,8}.0^{14,19}]icosa-1(12),2,10,14,16,18-hexaene-13,20-dione > 0.85 > 0.9781510293333334 > -2.46 > 0 > 6 > 0 > 8.591113412751232 > 7.887147287352624 > -2.974507095628815 > 192.43999999999997 > 117.58719999999997 > 4 > 0 > 1.76e+00 g/l > (4S,8R)-16-{[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy}-2,18-dihydroxy-7,9-dioxapentacyclo[10.8.0.0^{3,10}.0^{4,8}.0^{14,19}]icosa-1(12),2,10,14,16,18-hexaene-13,20-dione > 0 > NP0013755 > Quinofuracin E $$$$