Mrv1652304282219012D 72 80 0 0 1 0 999 V2000 8.1476 0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4789 1.1708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9902 1.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1703 1.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6816 2.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8616 2.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5303 1.5629 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0190 0.8982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8390 0.9891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3276 0.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5077 0.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6877 0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8677 0.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3790 0.7165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7103 1.4721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0941 2.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 1.6041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5581 0.7981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8459 0.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2297 0.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 1.6857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 1.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0623 1.1880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4932 1.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2992 1.6219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8547 2.2319 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6607 2.0558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2162 2.6658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9656 3.4518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1596 3.6279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6042 3.0179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7982 3.1940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9091 4.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 4.0618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0221 2.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5776 3.0997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1882 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7643 -0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9706 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2989 1.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7876 0.5970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6076 0.6878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0962 0.0231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7649 -0.7324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9450 -0.8233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4563 -0.1586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6363 -0.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3050 -1.0050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4850 -1.0959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1537 -1.8514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6424 -2.5161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4624 -2.4253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7937 -1.6697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9510 -3.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3111 -3.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3337 -1.9423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9963 -0.4312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6136 -1.5788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2536 -1.3971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0736 -1.3063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5623 -1.9710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3823 -1.8801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7136 -1.1245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2249 -0.4599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4049 -0.5507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5562 0.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5335 -1.0337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8709 -2.5448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2310 -2.7265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9162 0.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2475 0.8695 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 2 0 0 0 0 5 6 1 0 0 0 0 7 6 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 9 11 1 1 0 0 0 8 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 1 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 17 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 26 1 6 0 0 0 27 28 1 0 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 27 32 1 0 0 0 0 32 33 1 1 0 0 0 31 34 1 6 0 0 0 30 35 1 1 0 0 0 29 36 1 6 0 0 0 36 37 1 0 0 0 0 24 38 1 1 0 0 0 19 39 1 0 0 0 0 14 40 1 1 0 0 0 2 41 1 1 0 0 0 42 41 1 6 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 1 0 0 0 49 48 1 6 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 49 54 1 0 0 0 0 53 55 1 1 0 0 0 52 56 1 6 0 0 0 51 57 1 1 0 0 0 50 58 1 1 0 0 0 46 59 1 6 0 0 0 45 60 1 1 0 0 0 61 60 1 6 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 65 67 1 1 0 0 0 64 68 1 6 0 0 0 63 69 1 1 0 0 0 62 70 1 1 0 0 0 44 71 1 6 0 0 0 71 72 1 0 0 0 0 M END > NP0071677 > NP-MRD > C[C@H](CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[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](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O1)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O > InChI=1S/C51H82O21/c1-20(19-64-46-40(60)39(59)36(56)31(17-52)69-46)7-10-29-21(2)33-30(68-29)16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,33)6)67-49-45(72-48-42(62)38(58)35(55)23(4)66-48)43(63)44(32(18-53)70-49)71-47-41(61)37(57)34(54)22(3)65-47/h8,20,22-23,25-28,30-49,52-63H,7,9-19H2,1-6H3/t20-,22+,23+,25+,26-,27+,28+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+/m1/s1 > MDCUMTGKKLOMCW-XNVNDPJESA-N > C51H82O21 > 1031.196 > 1030.53485966 > 21 > 154 > 110.31018152521979 > 0 > 12 > 0 > 0 > (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,8S,9S,12S,13R,16S)-16-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4R,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}]icosa-6,18-dien-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol > 0.18 > -1.1450526846666682 > -3.27 > 1 > 9 > 0 > 12.18725531988907 > 11.751489800569265 > -3.648377298756638 > 325.83 > 250.0127000000001 > 14 > 0 > 5.57e-01 g/l > (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,8S,9S,12S,13R,16S)-16-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4R,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}]icosa-6,18-dien-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol > 0 > NP0071677 > (-)-Pseudoprotodioscin $$$$