Mrv0541 02241221502D 97105 0 0 1 0 999 V2000 6.1431 1.7639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4286 2.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7141 1.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7141 0.9389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4286 0.5264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4286 -0.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7141 -0.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9997 -0.2986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9997 -1.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9997 0.5264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2852 0.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 0.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 -0.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -0.7111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1418 -0.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4273 -0.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4273 -1.5361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2872 -1.9486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0016 -1.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0016 -0.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7161 -1.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7161 -2.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4306 -1.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4306 -0.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1418 -1.9486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1418 -2.7736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4273 -3.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -1.5361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8563 -2.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -2.9798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 -1.9486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0556 -2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 -1.5361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2852 -0.7111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1431 0.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2872 -0.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2872 -1.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4273 -4.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2872 -4.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2872 -2.7736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1418 -4.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1418 -5.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 0.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9997 -1.9486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9997 1.3514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7141 0.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4286 1.3514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8575 0.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1431 0.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1444 2.1764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8588 1.7639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5733 2.1764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8588 0.9389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5733 0.5264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1444 0.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4299 0.9389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4299 1.7639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7154 2.1764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0010 1.7639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0010 0.9389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7154 0.5264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2865 0.5264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5720 0.9389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5720 1.7639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8575 2.1764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2865 2.1764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2865 -0.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5720 -0.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0010 -0.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3645 3.5864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7811 4.1697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9946 4.9666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4113 5.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6248 6.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0414 6.9302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6144 5.3365 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0310 5.9198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4009 4.5396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6040 4.3260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9842 3.9562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7707 3.1593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5780 4.3833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5720 2.5889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4299 2.5889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5179 3.9109 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1444 3.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1054 4.6254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5179 5.3398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1054 6.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3429 5.3398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7554 6.0543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7554 4.6254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5804 4.6254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3429 3.9109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7554 3.1964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6929 3.9109 0.0000 H 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 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 8 10 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 2 0 0 0 0 14 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 6 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 17 25 1 0 0 0 0 25 26 1 1 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 14 28 1 0 0 0 0 28 29 1 6 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 8 34 1 0 0 0 0 13 34 1 0 0 0 0 5 35 1 0 0 0 0 1 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 14 38 1 6 0 0 0 27 39 1 0 0 0 0 39 40 1 0 0 0 0 27 41 2 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 34 44 1 1 0 0 0 33 45 1 1 0 0 0 10 46 1 1 0 0 0 4 47 1 6 0 0 0 5 48 1 1 0 0 0 35 49 1 0 0 0 0 35 50 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 1 0 0 0 52 54 1 0 0 0 0 54 55 1 1 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 51 58 1 0 0 0 0 58 59 1 0 0 0 0 60 59 1 1 0 0 0 60 61 1 0 0 0 0 61 62 1 6 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 60 67 1 0 0 0 0 63 68 1 1 0 0 0 68 69 1 0 0 0 0 68 70 2 0 0 0 0 1 66 1 6 0 0 0 72 71 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 1 0 0 0 75 76 1 0 0 0 0 74 77 1 0 0 0 0 77 78 1 1 0 0 0 77 79 1 0 0 0 0 79 80 1 1 0 0 0 79 81 1 0 0 0 0 72 81 1 0 0 0 0 81 82 1 6 0 0 0 72 83 1 6 0 0 0 65 84 1 6 0 0 0 67 71 1 6 0 0 0 58 85 1 6 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 1 0 0 0 89 91 1 0 0 0 0 91 92 1 1 0 0 0 91 93 1 0 0 0 0 93 94 1 6 0 0 0 93 95 1 0 0 0 0 86 95 1 0 0 0 0 95 96 1 1 0 0 0 86 97 1 1 0 0 0 51 87 1 6 0 0 0 M END > CHEM024043 > chemdb > CCC(C)C(=O)O[C@H]1[C@H](OC(=O)C(\C)=C/C)C(C)(C)C[C@@]2([H])C3=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@H]7O[C@]7([H])O[C@@H](C)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@]6([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@]5([H])CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@@]12CO > InChI=1S/C63H100O27/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/h13,15,26-27,29-50,54-57,64-76H,14,16-24H2,1-12H3,(H,77,78)/b25-13-/t26?,27-,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 > MJOXTGOROCWKJI-WUVBBKBPSA-N > C63H100O27 > 1289.4519 > 1288.645197994 > 25 > 135.17626908968646 > 0 > 14 > 0 > 0 > (2S,3S,4S,5R,6R)-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-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-9-[(2-methylbutanoyl)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,5S,6S)-3,4,5-trihydroxy-6-methyloxan-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 > 1.61 > 1.0790855490000024 > -3.32 > 1 > 9 > -1 > 11.910844850544594 > 3.3020643312192357 > -3.6765067029822633 > 426.73000000000013 > 307.9261 > 18 > 0 > 6.15e-01 g/l > (2S,3S,4S,5R,6R)-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-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-9-[(2-methylbutanoyl)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,5S,6S)-3,4,5-trihydroxy-6-methyloxan-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 > Floratheasaponin F > 942924-89-2 $$$$