Mrv1652304282220262D 85 94 0 0 1 0 999 V2000 6.0164 3.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 2.6190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1082 1.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2849 1.8265 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8273 2.5130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1931 3.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0040 2.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 1.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0959 1.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9192 1.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 1.6674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3574 2.3539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7232 3.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5465 3.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 2.1309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5298 1.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3035 1.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7689 1.9079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3113 2.5944 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8228 3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5965 2.9552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1080 3.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 2.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 1.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8963 3.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7206 3.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 3.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1983 0.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3698 3.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1899 1.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9417 0.7189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8345 1.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5365 1.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2972 2.6720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6629 3.4115 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4862 3.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8520 4.2041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3944 4.8905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5711 4.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2054 4.0980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3821 4.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1136 5.5240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7601 5.6300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6753 4.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0410 4.9966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8643 5.0496 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2300 5.7891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0533 5.8421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5109 5.1556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1451 4.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3219 4.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3342 5.2086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4191 6.5816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7725 6.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1382 7.2151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6806 7.9016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0464 8.6411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8697 8.6941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3272 8.0076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9615 7.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1505 8.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5163 8.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2354 9.4336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5888 9.3276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9545 10.0671 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7778 10.1201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1436 10.8596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6860 11.5461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8627 11.4931 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4970 10.7535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6737 10.7005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4051 12.1795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0517 12.2856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9669 10.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3326 11.6521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8573 7.8486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3998 8.5350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6862 9.3087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0389 9.8202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3524 9.3627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5755 8.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5787 9.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9438 9.1223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0722 10.6445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 9.7663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 6 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 15 18 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 15 21 1 0 0 0 0 21 22 1 1 0 0 0 19 23 1 6 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 12 27 1 6 0 0 0 11 28 1 1 0 0 0 5 29 1 6 0 0 0 3 30 1 0 0 0 0 30 31 1 0 0 0 0 3 32 1 0 0 0 0 32 33 1 0 0 0 0 2 34 1 6 0 0 0 35 34 1 1 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 35 40 1 0 0 0 0 40 41 1 6 0 0 0 39 42 1 1 0 0 0 38 43 1 6 0 0 0 37 44 1 1 0 0 0 44 45 1 0 0 0 0 46 45 1 1 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 46 51 1 0 0 0 0 49 52 1 6 0 0 0 48 53 1 6 0 0 0 47 54 1 1 0 0 0 55 54 1 1 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 55 60 1 0 0 0 0 59 61 1 1 0 0 0 61 62 1 0 0 0 0 58 63 1 6 0 0 0 57 64 1 1 0 0 0 65 64 1 1 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 65 70 1 0 0 0 0 70 71 1 6 0 0 0 69 72 1 1 0 0 0 68 73 1 6 0 0 0 67 74 1 1 0 0 0 74 75 1 0 0 0 0 56 76 1 6 0 0 0 77 76 1 6 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 77 81 1 0 0 0 0 80 82 1 6 0 0 0 82 83 1 0 0 0 0 79 84 1 1 0 0 0 78 85 1 6 0 0 0 M END > NP0073179 > NP-MRD > CCC(=O)[C@@H]1C[C@@H](C)[C@]2(CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO[C@@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]3O)C(CO)(CO)[C@@H]2CC4)O1 > InChI=1S/C57H92O28/c1-6-26(63)28-15-23(2)57(85-28)14-13-54(4)25-7-8-33-53(3,24(25)9-12-55(54,57)5)11-10-34(56(33,21-61)22-62)81-48-43(73)41(71)38(68)32(80-48)20-76-51-46(35(65)27(64)19-75-51)83-52-47(84-49-42(72)37(67)30(17-59)78-49)45(39(69)31(18-60)79-52)82-50-44(74)40(70)36(66)29(16-58)77-50/h23,27-52,58-62,64-74H,6-22H2,1-5H3/t23-,27-,28+,29-,30-,31-,32-,33-,34+,35-,36-,37-,38-,39-,40+,41+,42+,43-,44-,45+,46+,47-,48+,49+,50+,51+,52+,53-,54+,55+,57+/m1/s1 > UQFQRQCMRHJZGX-VNLDBUSVSA-N > C57H92O28 > 1225.335 > 1224.577512322 > 28 > 177 > 127.16381499740056 > 0 > 16 > 0 > 0 > 1-[(2S,2'S,3R,5S,5'S,7'R,11'S,15'S)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2S,3S,4R,5R)-3-{[(2S,3R,4S,5R,6R)-3-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6',6'-bis(hydroxymethyl)-2',3,11',15'-tetramethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-en-5-yl]propan-1-one > -0.47 > -4.299743860333331 > -2.30 > 1 > 10 > 0 > 12.182034047857972 > 11.751481258327477 > -3.6555425191167306 > 442.28000000000014 > 282.91159999999996 > 18 > 0 > 6.11e+00 g/l > 1-[(2S,2'S,3R,5S,5'S,7'R,11'S,15'S)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2S,3S,4R,5R)-3-{[(2S,3R,4S,5R,6R)-3-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6',6'-bis(hydroxymethyl)-2',3,11',15'-tetramethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-en-5-yl]propan-1-one > 0 > NP0073179 > Scillascilloside E2 $$$$