Mrv1652304282201172D 85 94 0 0 1 0 999 V2000 5.4243 3.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7556 2.5614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2669 1.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4470 1.9875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1157 2.7431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6043 3.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2957 2.8340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8070 2.1693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1383 1.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9583 1.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9870 2.2601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6557 3.0157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1444 3.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9644 3.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8348 2.9341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6587 2.1281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3708 1.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1623 2.0465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 2.8020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1226 3.3506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0410 4.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2822 2.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 1.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2553 1.5134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8594 2.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4398 0.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2285 0.4670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4130 -0.3371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2016 -0.5794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3861 -1.3835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7820 -1.9453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9933 -1.7030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8088 -0.8989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3892 -2.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5737 -3.0690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9665 -2.7494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1747 -1.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8057 -0.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1093 3.3511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 3.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 3.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5756 2.4705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0643 3.1352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8843 3.0444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3729 3.7091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0416 4.4646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2217 4.5555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7330 3.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8903 5.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3790 5.9757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0477 6.7313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5364 7.3960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2051 8.1515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3851 8.2424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8964 7.5777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2277 6.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0765 7.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7451 8.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0538 8.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6938 8.8162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3564 7.3051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5303 5.1293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3503 5.0384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8390 5.7031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6590 5.6123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9903 4.8567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5016 4.1920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6816 4.2829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8329 3.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8102 4.7659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1476 6.2770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5077 6.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1929 3.6182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2156 2.2888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0356 2.1979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5242 2.8626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3442 2.7718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6755 2.0162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1868 1.3515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3669 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5181 0.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0295 -0.0687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4955 1.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1303 3.0223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7003 3.6686 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 4 3 1 1 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 1 0 0 0 0 8 9 1 1 0 0 0 9 10 1 0 0 0 0 4 10 1 0 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 6 0 0 0 15 12 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 6 0 0 0 16 18 1 6 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 1 0 0 0 19 22 1 6 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 28 27 1 6 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 33 1 0 0 0 0 32 34 1 6 0 0 0 34 35 1 0 0 0 0 31 36 1 6 0 0 0 30 37 1 6 0 0 0 29 38 1 1 0 0 0 19 39 1 1 0 0 0 12 40 1 6 0 0 0 5 41 1 6 0 0 0 2 42 1 6 0 0 0 43 42 1 1 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 47 48 1 0 0 0 0 43 48 1 0 0 0 0 47 49 1 6 0 0 0 49 50 1 0 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 6 0 0 0 53 60 1 6 0 0 0 52 61 1 1 0 0 0 46 62 1 6 0 0 0 63 62 1 1 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 63 68 1 0 0 0 0 67 69 1 6 0 0 0 66 70 1 1 0 0 0 65 71 1 1 0 0 0 64 72 1 6 0 0 0 45 73 1 6 0 0 0 44 74 1 1 0 0 0 75 74 1 1 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 75 80 1 0 0 0 0 79 81 1 1 0 0 0 81 82 1 0 0 0 0 78 83 1 1 0 0 0 77 84 1 1 0 0 0 76 85 1 6 0 0 0 M END > NP0052122 > NP-MRD > C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O > InChI=1S/C57H96O28/c1-21(19-75-50-43(69)40(66)36(62)30(16-58)79-50)8-13-57(74)22(2)34-29(85-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)78-54-49(84-53-46(72)42(68)38(64)32(18-60)81-53)47(73)48(83-52-45(71)39(65)35(61)23(3)77-52)33(82-54)20-76-51-44(70)41(67)37(63)31(17-59)80-51/h21-54,58-74H,6-20H2,1-5H3/t21-,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+,57-/m1/s1 > SUHZCFHVHYUSEP-AIDSYTDKSA-N > C57H96O28 > 1229.367 > 1228.608812451 > 28 > 181 > 128.951818802039 > 0 > 17 > 0 > 0 > (2R,3R,4S,5R,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-16-{[(2S,3R,4S,5R,6R)-4-hydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol > -0.95 > -3.636086898666664 > -2.70 > 1 > 10 > 0 > 11.888655719152599 > 11.462868857514957 > -3.6786130721333814 > 445.4400000000001 > 283.44880000000006 > 18 > 0 > 2.43e+00 g/l > (2R,3R,4S,5R,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-16-{[(2S,3R,4S,5R,6R)-4-hydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol > 0 > NP0052122 > Sarsaparilloside $$$$