Ketcher 12172010452D 1 1.00000 0.00000 0 48 53 0 1 0 999 V2000 13.5822 -12.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4481 -12.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3141 -12.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3141 -13.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4481 -14.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5822 -13.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7164 -14.0480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4481 -15.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5821 -14.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1800 -14.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0461 -13.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0461 -12.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1800 -12.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1801 -11.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0461 -10.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9121 -11.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9121 -12.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7781 -12.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6441 -12.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6441 -11.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7782 -10.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7783 -9.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6443 -9.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5101 -9.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5101 -10.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1451 -8.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1453 -8.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7782 -11.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5099 -11.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3761 -11.0484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9121 -13.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1800 -13.0482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0461 -11.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3141 -14.5480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3141 -11.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5099 -12.5482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5821 -15.5479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1517 -13.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7809 -14.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7685 -14.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4350 -15.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0767 -16.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4227 -15.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8057 -14.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8181 -14.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4597 -15.6617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1641 -13.6381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0520 -15.9693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 1 6 1 0 0 0 6 7 1 1 0 0 5 8 1 1 0 0 5 9 1 6 0 0 4 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 3 13 1 0 0 0 13 14 1 0 0 0 15 14 1 0 0 0 16 15 2 0 0 0 17 16 1 0 0 0 12 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 16 21 1 0 0 0 21 22 1 0 0 0 23 22 1 0 0 0 24 23 1 0 0 0 25 24 1 0 0 0 20 25 1 0 0 0 23 26 1 0 0 0 23 27 1 0 0 0 21 28 1 1 0 0 20 29 1 1 0 0 29 30 2 0 0 0 17 31 1 6 0 0 13 32 1 6 0 0 12 33 1 1 0 0 4 34 1 6 0 0 3 35 1 1 0 0 29 36 1 0 0 0 9 37 2 0 0 0 39 38 1 0 0 0 47 38 1 0 0 0 47 44 1 0 0 0 44 41 1 0 0 0 41 43 1 0 0 0 43 39 1 0 0 0 39 40 1 6 0 0 41 42 1 6 0 0 43 48 1 1 0 0 44 45 1 1 0 0 45 46 1 0 0 0 38 36 1 6 0 0 M END > CHEBI:167133 > gypsogenin 28-beta-D-glucoside > 2 > gypsogenin 28-beta-D-glucoside > C36H56O9 > 632.835 > 632.39243 > 0 > C1C[C@]2([C@]([C@]([C@H]1O)(C)C=O)(CC[C@@]3([C@@]2(CC=C4[C@]3(CC[C@@]5([C@]4(CC(CC5)(C)C)[H])C(=O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)[H])C)[H])C > InChI=1S/C36H56O9/c1-31(2)13-15-36(30(43)45-29-28(42)27(41)26(40)22(18-37)44-29)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(39)33(4,19-38)23(32)9-12-35(24,34)6/h7,19,21-29,37,39-42H,8-18H2,1-6H3/t21-,22+,23+,24+,25-,26+,27-,28+,29+,32-,33-,34+,35+,36-/m0/s1 > JGTHNRAJDIUMIQ-UIJKDBGXSA-N > CPD-9472 > 17172290 $$$$