Mrv1533007131513222D 113121 0 0 1 0 999 V2000 -2.6961 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8711 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2412 0.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5667 -1.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6482 -2.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4052 -2.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8711 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4914 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3164 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5539 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7914 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9664 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2039 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2164 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9164 2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4586 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6289 0.6039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7414 2.7474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0289 -2.2539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9664 -1.5395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7289 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2039 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2164 -0.1105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1539 2.0329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4414 -2.9684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2664 -2.9684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3914 -0.1105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6789 -2.2539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2664 1.3184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6789 0.6039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4414 1.3184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7414 1.3184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2664 -0.1105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0789 -2.2539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2539 -2.2539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6039 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0164 -1.5395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0289 2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9789 0.6039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2664 -1.5395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9164 1.3184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4414 -0.1105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0164 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7914 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5539 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3164 -1.5395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4914 -1.5395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8414 -1.5395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7914 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4539 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1539 3.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9789 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0289 -3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6789 -3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9789 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5039 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6789 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4914 -2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3402 -3.0744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2039 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4414 2.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3914 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5039 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4414 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5039 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0289 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1539 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6789 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4586 1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0414 -0.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5664 2.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6164 -2.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3789 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6164 -1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8039 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5664 1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8539 -3.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8539 -2.2539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8039 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0914 -2.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0914 1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0914 -0.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6164 1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3289 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8539 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -2.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 -1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5664 -0.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0914 -1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3289 2.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8539 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 0 0 0 0 13 12 1 0 0 0 0 16 15 1 0 0 0 0 17 14 1 0 0 0 0 23 2 1 0 0 0 0 23 11 2 0 0 0 0 24 3 1 0 0 0 0 25 12 2 0 0 0 0 26 18 1 0 0 0 0 26 25 1 0 0 0 0 27 20 1 0 0 0 0 28 21 1 0 0 0 0 29 19 1 1 0 0 0 30 14 1 0 0 0 0 31 13 1 0 0 0 0 32 15 1 0 0 0 0 33 27 1 0 0 0 0 34 28 1 0 0 0 0 35 29 1 0 0 0 0 36 35 1 0 0 0 0 37 33 1 0 0 0 0 38 36 1 0 0 0 0 40 39 1 0 0 0 0 41 39 1 0 0 0 0 42 34 1 0 0 0 0 43 40 1 0 0 0 0 45 44 1 0 0 0 0 47 46 1 0 0 0 0 41 48 1 6 0 0 0 49 23 1 0 0 0 0 50 37 1 0 0 0 0 51 38 1 0 0 0 0 52 42 1 0 0 0 0 53 43 1 0 0 0 0 54 4 1 0 0 0 0 54 5 1 0 0 0 0 54 18 1 0 0 0 0 54 46 1 0 0 0 0 55 6 1 0 0 0 0 55 7 1 0 0 0 0 55 30 1 0 0 0 0 55 32 1 0 0 0 0 56 8 1 6 0 0 0 56 16 1 0 0 0 0 56 30 1 0 0 0 0 56 31 1 0 0 0 0 57 9 1 6 0 0 0 57 17 1 0 0 0 0 57 31 1 0 0 0 0 58 10 1 1 0 0 0 58 25 1 0 0 0 0 58 44 1 0 0 0 0 58 57 1 0 0 0 0 59 22 1 6 0 0 0 59 26 1 0 0 0 0 59 45 1 0 0 0 0 59 47 1 0 0 0 0 60 19 1 0 0 0 0 61 22 1 0 0 0 0 62 24 2 0 0 0 0 27 63 1 1 0 0 0 28 64 1 6 0 0 0 33 65 1 6 0 0 0 34 66 1 6 0 0 0 35 67 1 1 0 0 0 36 68 1 6 0 0 0 37 69 1 6 0 0 0 38 70 1 6 0 0 0 39 71 1 1 0 0 0 44 72 1 1 0 0 0 45 73 1 6 0 0 0 74 48 2 0 0 0 0 75 48 1 0 0 0 0 76 49 2 0 0 0 0 77 20 1 0 0 0 0 77 50 1 0 0 0 0 78 21 1 0 0 0 0 78 52 1 0 0 0 0 79 24 1 0 0 0 0 47 79 1 6 0 0 0 80 29 1 0 0 0 0 80 51 1 0 0 0 0 32 81 1 6 0 0 0 53 81 1 1 0 0 0 40 82 1 6 0 0 0 52 82 1 1 0 0 0 83 41 1 0 0 0 0 83 53 1 0 0 0 0 42 84 1 1 0 0 0 50 84 1 6 0 0 0 43 85 1 1 0 0 0 51 85 1 1 0 0 0 46 86 1 6 0 0 0 86 49 1 0 0 0 0 87 11 1 0 0 0 0 26 88 1 6 0 0 0 27 89 1 6 0 0 0 28 90 1 1 0 0 0 29 91 1 6 0 0 0 30 92 1 1 0 0 0 31 93 1 1 0 0 0 32 94 1 1 0 0 0 33 95 1 1 0 0 0 34 96 1 1 0 0 0 35 97 1 6 0 0 0 36 98 1 6 0 0 0 37 99 1 6 0 0 0 38100 1 1 0 0 0 39101 1 6 0 0 0 40102 1 1 0 0 0 41103 1 1 0 0 0 42104 1 6 0 0 0 43105 1 6 0 0 0 44106 1 6 0 0 0 45107 1 6 0 0 0 46108 1 1 0 0 0 47109 1 6 0 0 0 50110 1 1 0 0 0 51111 1 6 0 0 0 52112 1 1 0 0 0 53113 1 1 0 0 0 M END > CHEM024023 > chemdb > [H]\C(C)=C(\C)C(=O)O[C@@]1([H])[C@]([H])(OC(C)=O)[C@]2(CO)[C@]([H])(O)[C@]([H])(O)[C@]3(C)C(=CC[C@]4([H])[C@@]5(C)CC[C@]([H])(O[C@]6([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O[C@]7([H])OC[C@]([H])(O)[C@]([H])(O)[C@@]7([H])O[C@]7([H])OC[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]6([H])O[C@]6([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]6([H])O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@]2([H])CC1(C)C > InChI=1S/C59H92O27/c1-11-23(2)49(76)86-46-47(79-24(3)62)59(22-61)26(18-54(46,4)5)25-12-13-31-56(8)16-15-32(55(6,7)30(56)14-17-57(31,9)58(25,10)44(72)45(59)73)81-53-43(85-51-38(70)36(68)35(67)29(19-60)80-51)40(39(71)41(83-53)48(74)75)82-52-42(34(66)28(64)21-78-52)84-50-37(69)33(65)27(63)20-77-50/h11-12,26-47,50-53,60-61,63-73H,13-22H2,1-10H3,(H,74,75)/b23-11+/t26-,27+,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 > ALNMSNPPPNTJEF-BNYZBEEESA-N > C59H92O27 > 1233.358 > 1232.582597702 > 25 > 178 > 126.46288010297647 > 0 > 14 > 0 > 0 > (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-7,8-dihydroxy-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 > 0.85 > -1.0255802659999982 > -2.94 > 1 > 9 > -1 > 11.9119426126771 > 3.3020643312219327 > -3.672687979278791 > 426.7300000000002 > 289.7048999999999 > 16 > 0 > 1.41e+00 g/l > (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-7,8-dihydroxy-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 III > 1075184-18-7 $$$$