Mrv1652304282218342D 85 95 0 0 1 0 999 V2000 4.8246 0.4747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0091 0.6001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6379 -0.1367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2239 -0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9573 -0.3395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7288 -0.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3676 -0.1096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2349 0.7047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4633 0.9968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3306 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8737 1.2268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6452 0.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7779 0.1203 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1392 -0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5495 -0.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1883 0.3503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9598 0.0581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0925 -0.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8641 -1.0483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5029 -0.5262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3701 0.2880 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5986 0.5802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4658 1.3944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0089 0.8101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2744 -0.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9968 -1.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7684 -2.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5004 -0.9238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8143 -0.1836 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3618 0.5063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7330 1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5567 1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5381 0.4594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1669 -0.2774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6194 -0.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 -0.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3433 -0.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 0.3656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2620 1.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0857 1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9329 0.3187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3853 1.0086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0141 1.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4666 2.4352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2902 2.3883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6614 1.6515 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2090 0.9617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5802 0.2249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4851 1.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7427 3.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5663 3.0312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0188 3.7211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8425 3.6742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2137 2.9374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7612 2.2476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9376 2.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1324 1.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9561 1.4639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0373 2.8905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2949 4.3641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1186 4.3172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4898 3.5804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3135 3.5335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7659 4.2233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3947 4.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5710 5.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5896 4.1764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6847 2.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5292 2.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6476 4.4579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1000 5.1477 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9237 5.1008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3762 5.7907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0049 6.5275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1813 6.5744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7288 5.8845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9052 5.9314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8101 7.3111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4574 7.2173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1998 5.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6523 6.4337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0953 3.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 3.2189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9093 1.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4553 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 5 4 1 1 0 0 0 1 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 1 9 1 0 0 0 0 9 10 1 6 0 0 0 8 11 1 6 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 13 15 1 1 0 0 0 15 16 1 0 0 0 0 17 16 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 6 0 0 0 21 24 1 1 0 0 0 20 25 1 1 0 0 0 19 26 1 1 0 0 0 26 27 1 0 0 0 0 7 28 1 6 0 0 0 3 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 0 0 0 0 2 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 1 0 0 0 35 36 1 0 0 0 0 29 36 1 6 0 0 0 34 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 33 40 1 0 0 0 0 38 41 1 1 0 0 0 42 41 1 1 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 42 47 1 0 0 0 0 47 48 1 6 0 0 0 46 49 1 1 0 0 0 45 50 1 6 0 0 0 51 50 1 6 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 51 56 1 0 0 0 0 55 57 1 6 0 0 0 57 58 1 0 0 0 0 54 59 1 1 0 0 0 53 60 1 6 0 0 0 61 60 1 1 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 61 66 1 0 0 0 0 64 67 1 6 0 0 0 63 68 1 1 0 0 0 62 69 1 6 0 0 0 52 70 1 1 0 0 0 71 70 1 6 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 71 76 1 0 0 0 0 76 77 1 1 0 0 0 75 78 1 6 0 0 0 74 79 1 6 0 0 0 73 80 1 6 0 0 0 80 81 1 0 0 0 0 44 82 1 1 0 0 0 82 83 1 0 0 0 0 33 84 1 1 0 0 0 2 85 1 1 0 0 0 M END > NP0071185 > NP-MRD > C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@]2(O)C[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)CN[C@@H]12 > InChI=1S/C56H93NO28/c1-20-33-28(85-56(74)12-21(13-57-48(20)56)18-75-49-42(71)38(67)35(64)29(14-58)78-49)11-26-24-5-4-22-10-23(6-8-54(22,2)25(24)7-9-55(26,33)3)77-51-44(73)40(69)45(32(17-61)81-51)82-53-47(84-52-43(72)39(68)36(65)30(15-59)79-52)46(37(66)31(16-60)80-53)83-50-41(70)34(63)27(62)19-76-50/h20-53,57-74H,4-19H2,1-3H3/t20-,21-,22-,23-,24+,25-,26-,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-,56+/m0/s1 > VEGRZKJXOJWSKN-QFCYIILWSA-N > C56H93NO28 > 1228.339 > 1227.588411359 > 29 > 178 > 128.5090801754329 > 0 > 18 > 0 > 0 > (2R,3R,4S,5R,6R)-2-{[(1S,2R,5S,7S,10S,11S,14S,15R,16S,17S,20S,22R,24S)-7-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-22-hydroxy-10,14,16-trimethyl-23-oxa-18-azahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{17,22}]pentacosan-20-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol > -1.59 > -5.56406102133333 > -2.31 > 1 > 11 > 1 > 11.844065874736314 > 11.319414970124555 > 9.310372326131628 > 457.47000000000014 > 280.337 > 15 > 0 > 5.95e+00 g/l > (2R,3R,4S,5R,6R)-2-{[(1S,2R,5S,7S,10S,11S,14S,15R,16S,17S,20S,22R,24S)-7-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-22-hydroxy-10,14,16-trimethyl-23-oxa-18-azahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{17,22}]pentacosan-20-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol > 0 > NP0071185 > Esculeoside B $$$$