Mrv1652304282201172D 85 95 0 0 1 0 999 V2000 7.0487 4.8600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4190 4.1227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9656 3.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1420 3.4814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7717 4.2186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2251 4.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9481 4.2665 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4948 3.5773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8651 2.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6887 2.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6712 3.6252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3009 4.3624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7543 5.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5779 5.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4854 4.2381 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3516 3.4240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0845 3.0452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2088 2.2296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5360 3.2997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 4.0369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7525 4.6169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6281 5.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 3.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 3.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4624 4.3044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0604 4.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8745 4.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 4.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 5.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4015 4.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2426 4.0748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6129 3.3375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4365 3.2896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8067 2.5524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3534 1.8631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5298 1.9110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1595 2.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0765 1.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2529 1.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7237 1.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5473 1.0779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9176 0.3407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7412 0.2927 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1945 0.9820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8242 1.7192 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0006 1.7672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2776 2.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1012 2.3606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0181 0.9341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1115 -0.4445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9351 -0.4925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3884 0.1968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2120 0.1489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5823 -0.5883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1290 -1.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3054 -1.2297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4059 -0.6363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6653 0.8382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5222 1.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4643 -0.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8346 -1.0859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6582 -1.1338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0284 -1.8710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5751 -2.5603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7515 -2.5124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3812 -1.7752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2982 -3.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4746 -3.1537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9454 -3.2976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8521 -1.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2223 -2.6562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0459 -2.7042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4162 -3.4414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9629 -4.1307 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1393 -4.0827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7690 -3.3455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6860 -4.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8624 -4.7241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3332 -4.8679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2398 -3.4893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4993 -2.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4301 -0.8426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6303 2.5044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8898 3.9789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5020 5.5492 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 6 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 6 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 0 0 0 0 17 18 1 6 0 0 0 16 19 1 6 0 0 0 20 19 1 6 0 0 0 20 21 1 0 0 0 0 15 21 1 0 0 0 0 21 22 1 1 0 0 0 20 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 26 27 1 0 0 0 0 20 27 1 0 0 0 0 25 28 1 6 0 0 0 12 29 1 6 0 0 0 5 30 1 6 0 0 0 2 31 1 6 0 0 0 32 31 1 6 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 32 37 1 0 0 0 0 36 38 1 6 0 0 0 38 39 1 0 0 0 0 35 40 1 6 0 0 0 41 40 1 6 0 0 0 41 42 1 0 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 41 46 1 0 0 0 0 45 47 1 6 0 0 0 47 48 1 0 0 0 0 44 49 1 1 0 0 0 43 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 54 57 1 6 0 0 0 53 58 1 6 0 0 0 52 59 1 1 0 0 0 42 60 1 1 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 65 67 1 1 0 0 0 67 68 1 0 0 0 0 64 69 1 6 0 0 0 63 70 1 1 0 0 0 71 70 1 1 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 75 77 1 1 0 0 0 77 78 1 0 0 0 0 74 79 1 6 0 0 0 73 80 1 1 0 0 0 72 81 1 6 0 0 0 62 82 1 6 0 0 0 34 83 1 1 0 0 0 33 84 1 6 0 0 0 1 85 1 1 0 0 0 M END > NP0052115 > NP-MRD > C[C@H]1[C@H]2[C@@H](O[C@]11CC[C@@H](C)CO1)[C@@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7OC[C@@H](O)[C@@H](O)[C@@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]21C > InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,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-/m1/s1 > UVYVLBIGDKGWPX-CVNUJVOASA-N > C56H92O29 > 1229.323 > 1228.572426942 > 29 > 177 > 127.59624046314687 > 0 > 17 > 0 > 0 > (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,3'S,4'R,5R,7'S,8'R,9'S,12'S,13'S,15'R,16'R,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-3',15'-dioloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > -1.28 > -4.962811834999998 > -1.87 > 1 > 11 > 0 > 12.086974981736478 > 11.676212668312186 > -3.655542356905616 > 454.67000000000013 > 278.1658999999999 > 14 > 0 > 1.67e+01 g/l > (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,3'S,4'R,5R,7'S,8'R,9'S,12'S,13'S,15'R,16'R,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-3',15'-dioloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > 0 > NP0052115 > Digitonin $$$$