Mrv0541 02241212202D 92100 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 -4.4785 -0.8236 0.0000 H 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 0.4420 0.0000 H 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 -0.6927 0.4420 0.0000 H 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 0 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 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 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 1 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 6 39 1 6 0 0 0 5 40 1 6 0 0 0 40 41 1 0 0 0 0 10 42 1 1 0 0 0 9 43 1 1 0 0 0 8 44 1 1 0 0 0 14 45 1 1 0 0 0 13 46 1 6 0 0 0 15 47 1 6 0 0 0 18 48 1 1 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 61 1 6 0 0 0 51 52 1 0 0 0 0 51 56 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 54 57 1 1 0 0 0 57 58 1 0 0 0 0 57 59 2 0 0 0 0 55 60 1 6 0 0 0 56 70 1 1 0 0 0 51 90 1 6 0 0 0 52 61 1 1 0 0 0 62 63 1 0 0 0 0 62 67 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 66 67 1 0 0 0 0 66 68 1 1 0 0 0 67 69 1 1 0 0 0 62 80 1 6 0 0 0 63 70 1 1 0 0 0 71 72 1 0 0 0 0 71 76 1 0 0 0 0 71 79 1 1 0 0 0 72 73 1 0 0 0 0 72 80 1 6 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 1 0 0 0 76 78 1 6 0 0 0 81 82 1 0 0 0 0 81 86 1 0 0 0 0 81 89 1 6 0 0 0 82 83 1 0 0 0 0 82 90 1 1 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 1 1 0 0 0 86 88 1 1 0 0 0 84 91 1 1 0 0 0 91 92 1 0 0 0 0 M END > FDB001809 > foodb > 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@@H]6O[C@H](C(O)=O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[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/C62H98O27/c1-12-25(3)51(78)88-48-49(89-52(79)26(4)13-2)62(24-64)28(20-57(48,5)6)27-14-15-33-59(9)18-17-34(58(7,8)32(59)16-19-60(33,10)61(27,11)46(74)47(62)75)83-56-45(87-54-40(72)38(70)37(69)31(21-63)82-54)42(41(73)43(85-56)50(76)77)84-55-44(36(68)30(66)23-81-55)86-53-39(71)35(67)29(65)22-80-53/h12,14,26,28-49,53-56,63-75H,13,15-24H2,1-11H3,(H,76,77)/b25-12-/t26?,28-,29+,30-,31+,32-,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47+,48-,49-,53-,54-,55-,56+,59-,60+,61-,62-/m0/s1 > CKJXKXMZRZSRNM-JJDXDEBUSA-N > C62H98O27 > 1275.4253 > 1274.62954793 > 25 > 132.53798290535954 > 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,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 > 1.41 > 0.6625105243333357 > -3.20 > 1 > 9 > -1 > 11.9119426126771 > 3.302064331221935 > -3.672687979278791 > 426.73000000000013 > 303.50730000000004 > 18 > 0 > 8.12e-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,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 > FDB001809 > Floratheasaponin C $$$$