Mrv1652306212101423D 93 99 0 0 0 0 999 V2000 6.4357 0.0538 -6.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7393 0.2168 -5.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1372 1.2265 -4.0680 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5965 0.8107 -2.7052 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0787 0.5499 -2.7455 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6077 0.2532 -4.0646 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5060 -0.5810 -4.7883 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7742 -0.5470 -1.8554 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3672 -0.4891 -1.6441 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9281 -1.0291 -0.2830 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7725 -0.0915 0.0525 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1413 -0.1480 1.4511 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3104 -1.5684 1.8161 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0797 -2.1610 0.7738 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 -1.6097 3.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0445 -2.5798 3.8536 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2343 -0.5411 3.2777 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6454 -0.6146 4.6561 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4494 -0.9685 2.4078 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8422 -2.2776 2.8497 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2876 -3.1388 1.8001 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6974 -3.0427 1.6565 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2047 -3.9336 0.6612 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8796 -5.3918 0.9845 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3245 -6.2468 -0.0689 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3708 -5.5591 1.1725 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0932 -6.9036 1.5944 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8464 -4.5587 2.1986 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4064 -4.6494 2.2477 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6182 0.0214 2.5242 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1859 0.0730 3.8437 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 1.4341 2.1349 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2317 2.3585 2.3554 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9391 1.9015 2.9656 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3833 2.1277 4.3117 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7253 0.9026 2.9386 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7135 1.3604 4.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0334 0.8862 1.5099 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6015 2.2929 0.9981 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1606 2.2752 -0.3396 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3449 1.3005 -0.3085 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4013 1.8120 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9555 0.9972 -1.7099 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2423 1.7040 -2.1536 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9674 2.8714 -3.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3197 0.6477 -6.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1377 -0.6741 -6.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2277 1.3242 -4.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7319 2.2063 -4.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8530 1.5621 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1146 -0.1042 -2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7492 -1.4765 -4.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9954 -0.9013 -5.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8725 -1.0534 -2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7349 -0.9922 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6063 -2.0723 -0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 -0.3240 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8980 0.1338 2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5789 -2.1912 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1257 -3.1202 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8846 -1.5531 4.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1509 -1.0056 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8016 -2.8710 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2905 -3.7991 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8113 -3.6475 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4006 -5.6978 1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9622 -7.1296 0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8510 -5.4380 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1509 -6.9049 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2146 -4.8208 3.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1365 -4.1388 3.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4417 -0.2877 1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4393 0.2059 4.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9066 1.4642 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8219 1.9213 3.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6292 2.8923 2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1290 2.7563 4.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 2.3779 3.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1587 0.7042 4.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1596 1.3651 5.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7805 0.5480 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4874 2.9190 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0096 2.8036 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5422 1.9914 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5032 3.2888 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0271 1.8617 1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7172 2.8305 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 1.1801 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 1.0952 -2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7828 2.0974 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8998 3.3556 -3.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 3.6249 -2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4373 2.5560 -3.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 43 41 1 0 0 0 0 15 13 1 0 0 0 0 30 31 1 0 0 0 0 13 12 1 0 0 0 0 12 58 1 1 0 0 0 38 12 1 0 0 0 0 11 57 1 6 0 0 0 2 7 1 0 0 0 0 41 42 1 1 0 0 0 7 6 1 0 0 0 0 38 81 1 6 0 0 0 43 9 1 0 0 0 0 38 39 1 0 0 0 0 12 11 1 0 0 0 0 40 39 1 0 0 0 0 9 8 1 0 0 0 0 5 44 1 0 0 0 0 44 43 1 0 0 0 0 2 1 2 3 0 0 0 44 45 1 0 0 0 0 36 34 1 0 0 0 0 17 18 1 1 0 0 0 36 17 1 0 0 0 0 34 35 1 0 0 0 0 34 32 1 0 0 0 0 32 33 1 0 0 0 0 19 20 1 0 0 0 0 17 19 1 0 0 0 0 43 89 1 6 0 0 0 5 4 1 0 0 0 0 9 54 1 6 0 0 0 19 30 1 0 0 0 0 13 14 1 0 0 0 0 4 3 1 0 0 0 0 15 16 2 0 0 0 0 36 37 1 1 0 0 0 32 30 1 0 0 0 0 40 41 1 0 0 0 0 3 2 1 0 0 0 0 41 11 1 0 0 0 0 36 38 1 0 0 0 0 17 15 1 0 0 0 0 11 10 1 0 0 0 0 10 9 1 0 0 0 0 21 28 1 0 0 0 0 28 26 1 0 0 0 0 26 24 1 0 0 0 0 24 23 1 0 0 0 0 23 22 1 0 0 0 0 22 21 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 5 6 1 6 0 0 0 5 8 1 0 0 0 0 21 20 1 0 0 0 0 31 73 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 7 52 1 0 0 0 0 7 53 1 0 0 0 0 13 59 1 1 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 34 76 1 6 0 0 0 32 74 1 6 0 0 0 19 62 1 6 0 0 0 30 72 1 6 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 40 84 1 0 0 0 0 40 85 1 0 0 0 0 10 55 1 0 0 0 0 10 56 1 0 0 0 0 42 86 1 0 0 0 0 42 87 1 0 0 0 0 42 88 1 0 0 0 0 44 90 1 1 0 0 0 45 91 1 0 0 0 0 45 92 1 0 0 0 0 45 93 1 0 0 0 0 18 61 1 0 0 0 0 35 77 1 0 0 0 0 33 75 1 0 0 0 0 14 60 1 0 0 0 0 21 63 1 6 0 0 0 24 66 1 1 0 0 0 25 67 1 0 0 0 0 26 68 1 6 0 0 0 27 69 1 0 0 0 0 28 70 1 1 0 0 0 29 71 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 M END > NP0041901 > NP-MRD > [H]O[C@]1([H])C(=O)[C@]2(O[H])[C@@]([H])(O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])[C@]4([H])O[C@@]5(OC([H])([H])C(=C([H])[H])C([H])([H])C5([H])[H])[C@@]([H])(C([H])([H])[H])[C@]34[H])[C@]12[H] > InChI=1S/C32H48O13/c1-12-5-8-31(43-10-12)13(2)19-17(45-31)9-15-18-14(6-7-29(15,19)3)30(4)25(39)22(36)23(37)27(32(30,41)26(40)21(18)35)44-28-24(38)20(34)16(33)11-42-28/h13-25,27-28,33-39,41H,1,5-11H2,2-4H3/t13-,14-,15-,16+,17-,18+,19-,20-,21-,22+,23-,24+,25+,27-,28-,29-,30-,31+,32-/m0/s1 > FNMDDCKYYLUPCV-ZQWIOMDRSA-N > C32H48O13 > 640.723 > 640.309491606 > 13 > 93 > 67.05897773343551 > 0 > 8 > 0 > 0 > (1'S,2R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,14'S,15'S,16'S,17'S,18'R,20'S)-14',15',16',18',20'-pentahydroxy-7',9',13'-trimethyl-5-methylidene-17'-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-19'-one > -0.62 > -1.2980841473333333 > -2.26 > 0 > 7 > 0 > 12.17469038917219 > 11.455521112814692 > -3.4252295358706224 > 215.82999999999996 > 152.67220000000003 > 2 > 0 > 3.50e+00 g/l > (1'S,2R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,14'S,15'S,16'S,17'S,18'R,20'S)-14',15',16',18',20'-pentahydroxy-7',9',13'-trimethyl-5-methylidene-17'-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-19'-one > 0 > NP0041901 > tupisteroide A $$$$