ISISHOST03240423212D 1 1.00000 0.00000 7977 74 82 0 0 0 999 V2000 12.0000 -18.8833 0.0000 C 0 0 1 0 0 0 0 0 0 12.7279 -19.2978 0.0000 C 0 0 1 0 0 0 0 0 0 11.2825 -19.3020 0.0000 O 0 0 0 0 0 0 0 0 0 12.7357 -20.1239 0.0000 C 0 0 2 0 0 0 0 0 0 13.4374 -18.8725 0.0000 O 0 0 0 0 0 0 0 0 0 11.2911 -20.1365 0.0000 C 0 0 0 0 0 0 0 0 0 12.0203 -20.5503 0.0000 C 0 0 1 0 0 0 0 0 0 13.4554 -20.5434 0.0000 O 0 0 0 0 0 0 0 0 0 12.0224 -21.3886 0.0000 O 0 0 0 0 0 0 0 0 0 14.1458 -13.4500 0.0000 C 0 0 1 0 0 0 0 0 0 14.1510 -14.2869 0.0000 C 0 0 1 0 0 0 0 0 0 13.4281 -13.0468 0.0000 O 0 0 0 0 0 0 0 0 0 13.4417 -14.7155 0.0000 C 0 0 1 0 0 0 0 0 0 14.8703 -14.7000 0.0000 O 0 0 0 0 0 0 0 0 0 12.7124 -13.4587 0.0000 C 0 0 0 0 0 0 0 0 0 13.4423 -15.5450 0.0000 O 0 0 0 0 0 0 0 0 0 12.7158 -14.2987 0.0000 C 0 0 2 0 0 0 0 0 0 12.7239 -15.9625 0.0000 C 0 0 1 0 0 0 0 0 0 11.9892 -14.7196 0.0000 O 0 0 0 0 0 0 0 0 0 12.7281 -16.7943 0.0000 C 0 0 1 0 0 0 0 0 0 12.0017 -15.5520 0.0000 O 0 0 0 0 0 0 0 0 0 12.0045 -17.2169 0.0000 C 0 0 2 0 0 0 0 0 0 13.4438 -17.2052 0.0000 O 0 0 0 0 0 0 0 0 0 11.2684 -15.9649 0.0000 C 0 0 1 0 0 0 0 0 0 11.2801 -16.8057 0.0000 C 0 0 1 0 0 0 0 0 0 12.0049 -18.0550 0.0000 O 0 0 0 0 0 0 0 0 0 10.5478 -15.5513 0.0000 C 0 0 0 0 0 0 0 0 0 10.5638 -17.2238 0.0000 O 0 0 0 0 0 0 0 0 0 10.5418 -14.7227 0.0000 O 0 0 0 0 0 0 0 0 0 9.8301 -16.7984 0.0000 C 0 0 0 0 0 0 0 0 0 9.8421 -15.9761 0.0000 C 0 0 0 0 0 0 0 0 0 9.1167 -17.2269 0.0000 O 0 0 0 0 0 0 0 0 0 19.1905 -11.3897 0.0000 C 0 0 2 0 0 0 0 0 0 19.2016 -10.5583 0.0000 C 0 0 1 0 0 0 0 0 0 18.4794 -11.8070 0.0000 C 0 0 1 0 0 0 0 0 0 20.0642 -11.2820 0.0000 C 0 0 0 0 0 0 0 0 0 19.9058 -11.8181 0.0000 C 0 0 0 0 0 0 0 0 0 19.9314 -10.1624 0.0000 C 0 0 2 0 0 0 0 0 0 18.4940 -10.1368 0.0000 C 0 0 0 0 0 0 0 0 0 17.7566 -11.3862 0.0000 C 0 0 2 0 0 0 0 0 0 18.4794 -12.6426 0.0000 C 0 0 0 0 0 0 0 0 0 18.4650 -10.9647 0.0000 C 0 0 0 0 0 0 0 0 0 20.6431 -10.5838 0.0000 C 0 0 2 0 0 0 0 0 0 20.6286 -11.4117 0.0000 O 0 0 0 0 0 0 0 0 0 19.9348 -9.3310 0.0000 C 0 0 1 0 0 0 0 0 0 17.7642 -10.5549 0.0000 C 0 0 0 0 0 0 0 0 0 17.0379 -11.8001 0.0000 C 0 0 2 0 0 0 0 0 0 17.7497 -13.0488 0.0000 C 0 0 0 0 0 0 0 0 0 21.3583 -10.1845 0.0000 O 0 0 0 0 0 0 0 0 0 20.6610 -8.9281 0.0000 C 0 0 0 0 0 0 0 0 0 19.2203 -8.9137 0.0000 C 0 0 0 0 0 0 0 0 0 19.9314 -8.4997 0.0000 O 0 0 0 0 0 0 0 0 0 17.0345 -12.6239 0.0000 C 0 0 1 0 0 0 0 0 0 16.3151 -11.3828 0.0000 C 0 0 0 0 0 0 0 0 0 17.0269 -10.9647 0.0000 C 0 0 0 0 0 0 0 0 0 21.3728 -9.3490 0.0000 C 0 0 2 0 0 0 0 0 0 16.3151 -13.0454 0.0000 C 0 0 3 0 0 0 0 0 0 15.5929 -11.8001 0.0000 C 0 0 0 0 0 0 0 0 0 22.0991 -8.9427 0.0000 C 0 0 0 0 0 0 0 0 0 15.5929 -12.6239 0.0000 C 0 0 2 0 0 0 0 0 0 16.7290 -13.7565 0.0000 C 0 0 0 0 0 0 0 0 0 15.7235 -13.6259 0.0000 C 0 0 0 0 0 0 0 0 0 22.8032 -9.3635 0.0000 C 0 0 0 0 0 0 0 0 0 14.8701 -13.0454 0.0000 O 0 0 0 0 0 0 0 0 0 23.5296 -8.9682 0.0000 C 0 0 0 0 0 0 0 0 0 22.8032 -10.1948 0.0000 C 0 0 0 0 0 0 0 0 0 19.1982 -9.7305 0.0000 H 0 0 0 0 0 0 0 0 0 19.9203 -10.7402 0.0000 H 0 0 0 0 0 0 0 0 0 17.7497 -12.2141 0.0000 H 0 0 0 0 0 0 0 0 0 17.0685 -13.2851 0.0000 H 0 0 0 0 0 0 0 0 0 21.3694 -8.5177 0.0000 H 0 0 0 0 0 0 0 0 0 14.8625 -15.5250 0.0000 C 0 0 0 0 0 0 0 0 0 14.1400 -15.9307 0.0000 O 0 0 0 0 0 0 0 0 0 15.5772 -15.9442 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 11 14 1 6 0 0 12 15 1 0 0 0 13 16 1 1 0 0 13 17 1 0 0 0 18 16 1 1 0 0 17 19 1 1 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 22 1 0 0 0 20 23 1 6 0 0 21 24 1 0 0 0 22 25 1 0 0 0 22 26 1 1 0 0 24 27 1 1 0 0 25 28 1 6 0 0 27 29 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 32 2 0 0 0 15 17 1 0 0 0 24 25 1 0 0 0 2 4 1 0 0 0 2 5 1 6 0 0 3 6 1 0 0 0 4 7 1 0 0 0 4 8 1 1 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 1 0 0 33 37 1 0 0 0 34 38 1 0 0 0 34 39 1 0 0 0 35 40 1 0 0 0 35 41 1 0 0 0 35 42 1 1 0 0 43 36 1 1 0 0 37 44 1 0 0 0 38 45 1 0 0 0 39 46 1 0 0 0 40 47 1 0 0 0 41 48 1 0 0 0 43 49 1 0 0 0 45 50 1 0 0 0 45 51 1 6 0 0 45 52 1 1 0 0 47 53 1 0 0 0 47 54 1 0 0 0 47 55 1 1 0 0 49 56 1 0 0 0 53 57 1 0 0 0 54 58 1 0 0 0 56 59 1 0 0 0 57 60 1 0 0 0 57 61 1 0 0 0 57 62 1 0 0 0 59 63 2 0 0 0 60 64 1 1 0 0 63 65 1 0 0 0 63 66 1 0 0 0 38 43 1 0 0 0 40 46 1 0 0 0 43 44 1 0 0 0 48 53 1 0 0 0 50 56 1 0 0 0 58 60 1 0 0 0 34 67 1 1 0 0 38 68 1 6 0 0 40 69 1 6 0 0 53 70 1 6 0 0 56 71 1 1 0 0 10 64 1 1 0 0 1 26 1 1 0 0 7 9 1 6 0 0 14 72 1 0 0 0 6 7 1 0 0 0 72 73 2 0 0 0 72 74 1 0 0 0 M END > CHEBI:3826 > Colubrinoside > 2 > Colubrinoside > C50H78O19 > 983.145 > 982.51373 > 0 > CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@@H]4[C@@H]6[C@]7(C[C@@]54CO7)O[C@H](C[C@]6(C)O)C=C(C)C)C3(C)C)[C@@H]2OC(C)=O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O > InChI=1S/C50H78O19/c1-23(2)16-26-17-48(9,59)41-27-10-11-32-46(7)14-13-33(45(5,6)31(46)12-15-47(32,8)49(27)21-50(41,69-26)62-22-49)66-44-40(64-25(4)53)37(29(55)20-61-44)67-43-36(58)39(38(63-24(3)52)30(18-51)65-43)68-42-35(57)34(56)28(54)19-60-42/h16,26-44,51,54-59H,10-15,17-22H2,1-9H3/t26-,27+,28+,29-,30+,31-,32+,33-,34-,35+,36+,37-,38+,39+,40+,41-,42-,43-,44-,46-,47+,48-,49-,50-/m0/s1 > XZQXLJBNWHQGAB-OVVKAUKKSA-N > 87834-10-4 > C08937 > C00003511 $$$$