Mrv1652306202120043D 65 71 0 0 0 0 999 V2000 -2.2516 0.7573 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6485 -0.6092 0.7473 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2218 -0.6952 2.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 -1.6143 2.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6997 -2.6847 1.8570 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1490 -3.9183 2.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7054 -2.5834 2.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 -2.1954 0.9728 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3739 -1.6549 0.0048 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9963 -1.3670 -1.3934 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8574 -2.4573 -2.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2714 -0.2378 -1.9141 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4605 -0.9711 -1.1815 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3688 -2.0305 -1.5904 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5246 -0.7573 -2.2103 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6321 0.0617 -1.6131 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4585 -0.1299 -0.0763 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1610 0.8897 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2349 0.9063 2.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9815 2.0061 2.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3880 2.6685 1.4337 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8944 1.9904 0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 -0.2519 0.1090 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2571 1.1641 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4968 -1.1366 1.3310 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9964 -0.3226 2.4006 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8672 -2.5452 0.3007 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7522 -3.9446 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 -1.8605 -0.0955 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1875 -1.5264 -1.5027 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4764 -2.7662 0.0699 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4239 -3.6912 1.1544 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5856 -1.7833 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7765 -2.0612 0.3298 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0897 -0.5839 0.7332 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6576 0.8987 -0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 0.9198 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6832 1.5685 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6489 0.0338 2.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1358 -1.6147 3.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0927 -3.9870 2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9092 -3.0880 0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0991 -0.6767 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3787 -2.1678 -3.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1807 -2.5921 -2.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 -3.4141 -2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7324 0.0528 -2.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3138 -0.6231 -3.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 1.1069 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6148 -0.2858 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9122 -1.1024 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7856 0.2078 2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2966 2.4309 3.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1498 2.4107 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4921 1.7307 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1684 1.1327 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6057 1.7505 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3654 -1.6665 1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5372 -0.9433 3.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2529 -4.3660 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 -3.9232 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -4.6803 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 -0.8726 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7010 -3.3070 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3167 -4.0950 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 17 23 1 0 0 0 0 9 8 1 0 0 0 0 23 13 1 0 0 0 0 2 35 1 0 0 0 0 35 33 1 0 0 0 0 33 31 1 0 0 0 0 31 29 1 0 0 0 0 17 18 1 0 0 0 0 8 25 1 0 0 0 0 23 24 1 1 0 0 0 8 7 1 0 0 0 0 2 1 1 6 0 0 0 7 5 1 0 0 0 0 29 30 1 6 0 0 0 27 9 1 0 0 0 0 9 43 1 1 0 0 0 27 5 1 0 0 0 0 13 14 1 1 0 0 0 15 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 31 32 1 0 0 0 0 23 25 1 0 0 0 0 27 28 1 6 0 0 0 13 15 1 0 0 0 0 5 6 1 1 0 0 0 27 29 1 0 0 0 0 33 34 2 0 0 0 0 5 4 1 0 0 0 0 25 26 1 0 0 0 0 18 22 2 0 0 0 0 4 3 2 0 0 0 0 3 2 1 0 0 0 0 29 2 1 0 0 0 0 15 16 1 0 0 0 0 22 21 1 0 0 0 0 21 20 1 0 0 0 0 20 19 2 0 0 0 0 19 18 1 0 0 0 0 16 17 1 0 0 0 0 10 12 1 6 0 0 0 25 58 1 1 0 0 0 15 48 1 6 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 1 0 0 0 8 42 1 6 0 0 0 4 40 1 0 0 0 0 3 39 1 0 0 0 0 31 64 1 6 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 30 63 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 32 65 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 6 41 1 0 0 0 0 26 59 1 0 0 0 0 22 54 1 0 0 0 0 20 53 1 0 0 0 0 19 52 1 0 0 0 0 12 47 1 0 0 0 0 M END > NP0034314 > NP-MRD > [H]O[C@@]1([H])C(=O)O[C@]2(C([H])=C([H])[C@]3(O[H])O[C@@]4([H])[C@]([H])([C@]3(C([H])([H])[H])[C@@]12O[H])[C@](O[H])(C([H])([H])[H])[C@@]12O[C@]1([H])C([H])([H])[C@@]([H])(C1=C([H])OC([H])=C1[H])[C@]2(C([H])([H])[H])[C@@]4([H])O[H])C([H])([H])[H] > InChI=1S/C25H30O10/c1-19-6-7-23(30)21(3,24(19,31)17(27)18(28)35-19)15-14(34-23)16(26)20(2)12(11-5-8-32-10-11)9-13-25(20,33-13)22(15,4)29/h5-8,10,12-17,26-27,29-31H,9H2,1-4H3/t12-,13+,14-,15+,16-,17-,19-,20+,21-,22+,23-,24+,25+/m0/s1 > HJPBFXRUKXPBFC-MAIWFNNSSA-N > C25H30O10 > 490.505 > 490.183897166 > 8 > 65 > 47.93943357005313 > 1 > 5 > 0 > 0 > (1S,2R,3R,4R,7S,10S,12S,13R,14R,15R,17R,19S,20R)-15-(furan-3-yl)-3,4,10,13,20-pentahydroxy-2,7,14,20-tetramethyl-6,11,18-trioxahexacyclo[10.8.0.0^{2,10}.0^{3,7}.0^{14,19}.0^{17,19}]icos-8-en-5-one > 0.63 > -0.5269470873333336 > -2.32 > 0 > 7 > 0 > 11.576888953616736 > 10.941355957339272 > -2.7796781396837527 > 162.35 > 115.70469999999999 > 1 > 1 > 2.37e+00 g/l > (1S,2R,3R,4R,7S,10S,12S,13R,14R,15R,17R,19S,20R)-15-(furan-3-yl)-3,4,10,13,20-pentahydroxy-2,7,14,20-tetramethyl-6,11,18-trioxahexacyclo[10.8.0.0^{2,10}.0^{3,7}.0^{14,19}.0^{17,19}]icos-8-en-5-one > 0 > NP0034314 > toonaciliatin J $$$$