Mrv0541 02241212182D 88 96 0 0 0 0 999 V2000 -4.7732 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4877 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4877 -0.6482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7732 -1.0607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0587 -0.6482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0587 0.1768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3443 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3443 -1.0607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6298 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6298 0.1768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6298 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3443 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9154 0.5893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9154 1.4143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2009 1.8268 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2009 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4864 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4864 1.4143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4864 3.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 2.6518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2022 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4877 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2022 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7732 -1.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9166 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9166 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6311 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6311 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3456 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0600 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0587 1.0018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0587 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2668 -2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0716 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0586 -2.1254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6389 -2.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3274 -1.7382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6298 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9154 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9154 2.2393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4864 2.2393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4416 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 3.0644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6570 2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6570 1.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 1.4143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0859 1.8268 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0859 2.6518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9425 3.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8004 1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0859 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6570 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2293 3.0644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5149 2.6518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5149 1.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2293 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9438 1.8268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9438 2.6518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8004 3.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6583 3.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6583 1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6418 6.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2293 5.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6418 4.6038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4668 4.6038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8793 5.3183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4668 6.0328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8793 6.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7043 5.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8793 3.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2293 3.8894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 6.0328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1340 6.0328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7215 5.3183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1340 4.6039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9590 4.6039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3715 5.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 6.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1965 6.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7215 6.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1035 5.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 3.8894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7216 3.8894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 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 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 7 10 1 0 0 0 0 12 7 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 15 18 1 0 0 0 0 20 15 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 21 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 6 0 0 0 4 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 6 33 1 6 0 0 0 5 34 1 6 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 34 38 1 0 0 0 0 8 39 1 1 0 0 0 10 40 1 1 0 0 0 13 41 1 6 0 0 0 14 42 1 1 0 0 0 15 43 1 6 0 0 0 18 44 1 1 0 0 0 22 53 1 6 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 47 48 1 0 0 0 0 47 52 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 48 53 1 0 0 0 0 47 87 1 6 0 0 0 52 64 1 1 0 0 0 51 54 1 6 0 0 0 50 55 1 1 0 0 0 55 56 1 0 0 0 0 55 57 2 0 0 0 0 58 59 1 0 0 0 0 58 63 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 59 64 1 1 0 0 0 58 76 1 6 0 0 0 63 65 1 1 0 0 0 62 66 1 1 0 0 0 67 68 1 0 0 0 0 67 72 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 1 0 0 0 71 74 1 6 0 0 0 70 75 1 1 0 0 0 69 76 1 6 0 0 0 77 78 1 0 0 0 0 77 82 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 77 83 1 1 0 0 0 83 84 1 0 0 0 0 78 85 1 1 0 0 0 79 86 1 1 0 0 0 81 87 1 1 0 0 0 80 88 1 6 0 0 0 M END > CHEM024021 > chemdb > OC[C@H]1O[C@@H](O[C@H]2C(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C\C)[C@H](OC(C)=O)[C@]6(CO)[C@H](O)C[C@@]54C)C3(C)C)O[C@H](C(O)=O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O > InChI=1S/C59H92O26/c1-11-24(2)49(75)85-46-47(78-25(3)62)59(23-61)27(18-54(46,4)5)26-12-13-32-56(8)16-15-34(55(6,7)31(56)14-17-57(32,9)58(26,10)19-33(59)65)80-53-45(84-51-40(71)38(69)37(68)30(20-60)79-51)42(41(72)43(82-53)48(73)74)81-52-44(36(67)29(64)22-77-52)83-50-39(70)35(66)28(63)21-76-50/h11-12,27-47,50-53,60-61,63-72H,13-23H2,1-10H3,(H,73,74)/b24-11+/t27-,28+,29-,30+,31-,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53?,56-,57+,58+,59-/m0/s1 > PJXRLTHWHNMGKR-DXRXPCMFSA-N > C59H92O26 > 1217.3462 > 1216.587683116 > 24 > 127.45987574413257 > 0 > 13 > 0 > 0 > (2S,3S,4S,5R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > 1.26 > -0.10658411899999982 > -3.29 > 1 > 9 > -1 > 11.9119426126771 > 3.302064331221935 > -3.672687979278791 > 406.5000000000001 > 288.4974000000001 > 16 > 0 > 6.21e-01 g/l > (2S,3S,4S,5R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > 0 > Chakasaponin I > 1075184-16-5 $$$$