Mrv1572004251621032D 119127 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 -3.6829 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 -0.2211 -3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2657 2.5565 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 -1.4586 -2.9684 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 12.1539 -2.2539 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 -0.6336 -2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0695 2.3710 0.0000 C 0 0 1 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 11.7414 2.7474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7414 -1.5395 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 11.7253 1.7854 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 12.1539 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1780 1.4694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7414 -0.1105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8159 0.6945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9164 -0.1105 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 -0.2211 -2.2539 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 10.5039 -0.8250 0.0000 C 0 0 2 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 0 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 11.7414 -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 12.1539 3.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6409 2.1235 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 12.9789 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8159 2.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4951 0.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4601 1.4389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0027 0.7100 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 -0.6336 -1.5395 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 13.3914 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9164 -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 0.6039 -2.2539 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 -1.8711 -2.2539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6321 2.9744 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 11.3289 3.4618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5664 -1.5395 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 11.0108 1.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7449 2.6085 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 11.1361 2.2933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2010 0.1445 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 10.0914 1.3184 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 7.6164 1.3184 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 -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 13.6934 0.1914 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 11.5394 0.7775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6164 -0.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 0 0 0 0 14 2 1 0 0 0 0 16 15 1 0 0 0 0 19 18 1 0 0 0 0 20 17 1 0 0 0 0 25 3 1 0 0 0 0 25 13 2 0 0 0 0 26 4 1 0 0 0 0 26 14 2 0 0 0 0 27 5 1 6 0 0 0 28 15 2 0 0 0 0 29 21 1 0 0 0 0 29 28 1 0 0 0 0 30 23 1 0 0 0 0 31 22 1 1 0 0 0 32 17 1 0 0 0 0 33 16 1 0 0 0 0 34 18 1 0 0 0 0 35 27 1 0 0 0 0 36 30 1 0 0 0 0 37 31 1 0 0 0 0 38 35 1 0 0 0 0 39 37 1 0 0 0 0 40 38 1 0 0 0 0 41 39 1 0 0 0 0 43 42 1 0 0 0 0 44 42 1 0 0 0 0 45 36 1 0 0 0 0 46 43 1 0 0 0 0 48 47 1 0 0 0 0 50 49 1 0 0 0 0 44 51 1 6 0 0 0 52 25 1 0 0 0 0 53 26 1 0 0 0 0 54 40 1 0 0 0 0 55 41 1 0 0 0 0 56 45 1 0 0 0 0 57 46 1 0 0 0 0 58 6 1 0 0 0 0 58 7 1 0 0 0 0 58 21 1 0 0 0 0 58 49 1 0 0 0 0 59 8 1 0 0 0 0 59 9 1 0 0 0 0 59 32 1 0 0 0 0 59 34 1 0 0 0 0 60 10 1 6 0 0 0 60 19 1 0 0 0 0 60 32 1 0 0 0 0 60 33 1 0 0 0 0 61 11 1 6 0 0 0 61 20 1 0 0 0 0 61 33 1 0 0 0 0 62 12 1 1 0 0 0 62 28 1 0 0 0 0 62 47 1 0 0 0 0 62 61 1 0 0 0 0 63 24 1 6 0 0 0 63 29 1 0 0 0 0 63 48 1 0 0 0 0 63 50 1 0 0 0 0 64 22 1 0 0 0 0 65 24 1 0 0 0 0 30 66 1 6 0 0 0 35 67 1 6 0 0 0 36 68 1 6 0 0 0 37 69 1 1 0 0 0 38 70 1 6 0 0 0 39 71 1 6 0 0 0 40 72 1 6 0 0 0 41 73 1 6 0 0 0 42 74 1 1 0 0 0 47 75 1 1 0 0 0 48 76 1 6 0 0 0 77 51 2 0 0 0 0 78 51 1 0 0 0 0 79 52 2 0 0 0 0 80 53 2 0 0 0 0 81 23 1 0 0 0 0 81 56 1 0 0 0 0 82 27 1 0 0 0 0 82 54 1 0 0 0 0 83 31 1 0 0 0 0 83 55 1 0 0 0 0 34 84 1 6 0 0 0 84 57 1 0 0 0 0 43 85 1 1 0 0 0 56 85 1 6 0 0 0 86 44 1 0 0 0 0 86 57 1 0 0 0 0 45 87 1 1 0 0 0 54 87 1 1 0 0 0 46 88 1 1 0 0 0 55 88 1 6 0 0 0 49 89 1 6 0 0 0 89 52 1 0 0 0 0 50 90 1 6 0 0 0 90 53 1 0 0 0 0 91 13 1 0 0 0 0 92 14 1 0 0 0 0 27 93 1 1 0 0 0 29 94 1 6 0 0 0 30 95 1 1 0 0 0 31 96 1 6 0 0 0 32 97 1 1 0 0 0 33 98 1 1 0 0 0 34 99 1 1 0 0 0 35100 1 1 0 0 0 36101 1 1 0 0 0 37102 1 6 0 0 0 38103 1 6 0 0 0 39104 1 6 0 0 0 40105 1 6 0 0 0 41106 1 1 0 0 0 42107 1 6 0 0 0 43108 1 1 0 0 0 44109 1 1 0 0 0 45110 1 6 0 0 0 46111 1 6 0 0 0 47112 1 6 0 0 0 48113 1 6 0 0 0 49114 1 1 0 0 0 50115 1 6 0 0 0 54116 1 6 0 0 0 55117 1 1 0 0 0 56118 1 1 0 0 0 119 57 1 0 0 0 0 M END > CHEM024024 > chemdb > [H]\C(C)=C(\C)C(=O)O[C@@]1([H])[C@]([H])(OC(=O)C(\C)=C(/[H])C)[C@]2(CO)[C@]([H])(O)[C@]([H])(O)[C@]3(C)C(=CC[C@]4([H])[C@@]5(C)CC[C@]([H])(OC6([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])O[C@@]([H])(C)[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/C63H98O27/c1-13-25(3)52(79)89-49-50(90-53(80)26(4)14-2)63(24-65)29(21-58(49,6)7)28-15-16-33-60(10)19-18-34(59(8,9)32(60)17-20-61(33,11)62(28,12)47(75)48(63)76)84-57-46(88-55-41(73)39(71)37(69)31(22-64)83-55)43(42(74)44(86-57)51(77)78)85-56-45(36(68)30(66)23-81-56)87-54-40(72)38(70)35(67)27(5)82-54/h13-15,27,29-50,54-57,64-76H,16-24H2,1-12H3,(H,77,78)/b25-13+,26-14+/t27-,29-,30-,31+,32-,33+,34-,35-,36-,37-,38?,39-,40+,41+,42-,43-,44-,45+,46+,47-,48+,49-,50-,54-,55+,56-,57?,60-,61+,62-,63-/m0/s1 > DEKODVOGMCTSPQ-NFSXTXEDSA-N > C63H98O27 > 1287.45 > 1286.629547896 > 25 > 188 > 135.3289285348846 > 0 > 14 > 0 > 0 > (2S,3S,4S,5R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > 1.73 > 1.1628065830000027 > -3.38 > 1 > 9 > -1 > 11.910844850544594 > 3.302064331219234 > -3.6765067029822633 > 426.73000000000013 > 308.80199999999974 > 17 > 0 > 5.38e-01 g/l > (2S,3S,4S,5R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > 0 > Chakasaponin V > 1075184-13-2 $$$$