Mrv0541 02241212202D 90 98 0 0 0 0 999 V2000 -4.9795 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6939 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6939 -2.4455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9795 -2.8581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2650 -2.4455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2650 -1.6205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5505 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5505 -2.8581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8361 -2.4455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8361 -1.6205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8361 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5505 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1216 -1.2080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1216 -0.3830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4071 0.0295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4071 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 -0.3830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6927 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4071 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0218 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0218 0.8545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4084 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6939 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4084 -2.8580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1229 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5518 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5518 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8373 -2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1229 -1.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8373 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9795 -4.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6939 -4.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6939 -5.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9795 -6.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2650 -4.9206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4084 -4.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9795 -3.6831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0515 -3.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2061 -3.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8361 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1216 -2.8580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5505 -3.6831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1216 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4071 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7363 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2353 -0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1652 1.2670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4507 0.8545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4507 0.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1652 -0.3830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8797 0.0295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8797 0.8545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1652 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8797 -1.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4507 -1.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5941 -0.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7363 1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0231 1.2670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3086 0.8545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3086 0.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0231 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7376 0.0295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7376 0.8545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4520 -0.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4520 1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5941 1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2606 2.8065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4356 2.8065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0231 3.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4356 4.2355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2606 4.2355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6731 3.5210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6731 4.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4981 3.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6731 2.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0231 2.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 3.1024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9517 2.8889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5351 3.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 4.2692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5246 4.4827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9413 3.8993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3111 5.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1444 4.1129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 2.5191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1652 2.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 4.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6914 5.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0231 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 1 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 14 11 1 6 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 18 17 1 6 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 25 26 1 0 0 0 0 29 26 1 0 0 0 0 26 30 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 31 1 0 0 0 0 4 38 1 1 0 0 0 32 33 1 0 0 0 0 32 36 2 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 33 37 1 0 0 0 0 32 38 1 0 0 0 0 5 39 1 6 0 0 0 39 40 1 0 0 0 0 10 41 1 1 0 0 0 9 42 1 1 0 0 0 8 43 1 1 0 0 0 13 44 1 6 0 0 0 15 45 1 6 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 58 1 6 0 0 0 48 49 1 0 0 0 0 48 53 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 52 53 1 0 0 0 0 51 54 1 1 0 0 0 54 55 1 0 0 0 0 54 56 2 0 0 0 0 52 57 1 6 0 0 0 53 67 1 1 0 0 0 48 87 1 6 0 0 0 49 58 1 1 0 0 0 59 60 1 0 0 0 0 59 64 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 63 64 1 0 0 0 0 63 65 1 1 0 0 0 64 66 1 1 0 0 0 59 77 1 6 0 0 0 60 67 1 1 0 0 0 68 69 1 0 0 0 0 68 73 1 0 0 0 0 68 76 1 1 0 0 0 69 70 1 0 0 0 0 69 77 1 6 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 1 0 0 0 73 75 1 6 0 0 0 78 79 1 0 0 0 0 78 83 1 0 0 0 0 78 86 1 6 0 0 0 79 80 1 0 0 0 0 79 87 1 1 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 1 1 0 0 0 83 85 1 1 0 0 0 81 88 1 1 0 0 0 88 89 1 0 0 0 0 71 90 1 1 0 0 0 M END > CHEM024042 > chemdb > OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](OC(=O)C(\C)=C/C)[C@]6(CO)[C@H](O)[C@H](O)[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]2O[C@@H](C)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O > 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-ALUWOUSOSA-N > C63H98O27 > 1287.436 > 1286.62954793 > 25 > 133.7722548045425 > 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-9,10-bis({[(2Z)-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,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 > 1.73 > 1.1628065830000027 > -3.38 > 1 > 9 > -1 > 11.910844850544594 > 3.3020643312192357 > -3.6765067029822633 > 426.73000000000013 > 308.802 > 17 > 0 > 5.38e-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-9,10-bis({[(2Z)-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,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 E > 942924-88-1 $$$$