Mrv1652304292203572D 67 74 0 0 1 0 999 V2000 5.3770 1.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2908 1.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4838 2.1641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0713 1.4496 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6233 0.8365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4518 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0649 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8934 -1.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8495 -0.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 1.4496 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8338 2.1641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2463 2.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0713 2.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0088 2.1641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5963 1.4496 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0088 0.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8338 0.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 1.4496 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3588 2.1641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7713 2.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5963 2.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4482 1.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5344 1.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2193 0.8365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3908 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1754 -0.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2223 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 2.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2094 3.5852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 2.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4315 3.4127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2520 3.3265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7369 3.9939 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4014 4.7476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5809 4.8338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0960 4.1664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2755 4.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2453 5.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8863 5.4150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5574 3.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8930 3.1540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7134 3.0678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0490 2.3141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8695 2.2278 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3544 2.8953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0189 3.6490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1984 3.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5038 4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1682 5.0701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1749 2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6598 3.4765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3243 4.2302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8092 4.8976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6297 4.8114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9652 4.0577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4803 3.3902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8159 2.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7857 3.9715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1146 5.4788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4736 5.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2050 1.4742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5641 1.6466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4213 2.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 2.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7357 0.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0959 2.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5539 2.7744 0.0000 C 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 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 6 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 1 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 16 17 1 0 0 0 0 10 17 1 1 0 0 0 15 18 1 0 0 0 0 18 19 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 14 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 18 24 1 0 0 0 0 24 25 1 6 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 19 28 1 1 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 31 30 1 6 0 0 0 31 32 1 0 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 31 36 1 0 0 0 0 36 37 1 1 0 0 0 35 38 1 6 0 0 0 34 39 1 1 0 0 0 33 40 1 6 0 0 0 40 41 1 0 0 0 0 42 41 1 1 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 46 48 1 1 0 0 0 48 49 1 0 0 0 0 45 50 1 6 0 0 0 51 50 1 1 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 56 57 1 6 0 0 0 55 58 1 6 0 0 0 54 59 1 1 0 0 0 53 60 1 6 0 0 0 44 61 1 1 0 0 0 43 62 1 6 0 0 0 14 63 1 6 0 0 0 11 64 1 1 0 0 0 4 65 1 1 0 0 0 2 66 1 0 0 0 0 2 67 1 0 0 0 0 M END > NP0080971 > NP-MRD > C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CC[C@H]([C@H]4[C@H]4CC[C@@H]6[C@@]7(C)[C@@H](CC(O)=O)OC(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)C(C)=C)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O > InChI=1S/C48H76O19/c1-20(2)22-11-14-48(16-15-45(6)23(30(22)48)9-10-27-46(45,7)13-12-26-44(4,5)67-28(17-29(50)51)47(26,27)8)43(60)66-42-37(58)34(55)32(53)25(64-42)19-61-40-38(59)35(56)39(24(18-49)63-40)65-41-36(57)33(54)31(52)21(3)62-41/h21-28,30-42,49,52-59H,1,9-19H2,2-8H3,(H,50,51)/t21-,22-,23+,24+,25+,26-,27-,28+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42-,45+,46+,47-,48-/m0/s1 > CNNOYZDJRLCNJD-JLKWFRLMSA-N > C48H76O19 > 957.117 > 956.498080227 > 18 > 143 > 100.9208180995627 > 0 > 10 > 0 > 0 > 2-[(1R,2R,5R,8R,9R,10S,13R,14S,15R,18S)-18-({[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-1,2,6,6,9-pentamethyl-15-(prop-1-en-2-yl)-7-oxapentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icosan-8-yl]acetic acid > 1.34 > 1.089365422000001 > -3.87 > 1 > 8 > -1 > 11.772559930235813 > 4.69311570639942 > -3.648688400141788 > 301.04999999999995 > 230.02810000000008 > 12 > 0 > 1.28e-01 g/l > [(1R,2R,5R,8R,9R,10S,13R,14S,15R,18S)-18-({[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-1,2,6,6,9-pentamethyl-15-(prop-1-en-2-yl)-7-oxapentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icosan-8-yl]acetic acid > 0 > NP0080971 > 11-Deoxyisochiisanoside $$$$