Mrv0541 05061309102D 88 96 0 0 0 0 999 V2000 16.5515 2.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8370 4.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1226 0.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4488 4.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5094 4.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4068 1.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2226 -1.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8431 1.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5515 3.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8357 2.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1213 1.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1213 -0.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9778 0.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6923 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8357 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2647 3.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2647 0.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4055 -3.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9765 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1620 -1.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6936 1.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8371 3.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4081 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5502 1.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2647 2.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 0.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 -1.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4055 -3.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4068 -0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1213 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9791 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9779 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 -2.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 -2.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5476 -3.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 -1.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 -2.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4055 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 0.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 -0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8345 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 -0.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 -0.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6936 2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6936 3.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 1.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1226 3.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 -1.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 -1.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5489 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9791 3.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4068 0.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6923 -0.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8358 0.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5502 0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9792 1.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 -1.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1199 -4.3728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4442 -2.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4081 -0.6603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5476 0.9897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3147 0.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5476 -0.6602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 -3.1353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 -2.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5476 -3.9602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9295 -2.0429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 -3.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9206 -0.8177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4055 0.9898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4081 1.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5489 2.2273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 2.2273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1226 2.2273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 0.5773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6936 0.5773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5476 -1.4852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 -2.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -0.6602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4055 -0.6603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5489 0.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 -1.4853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 -1.4852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4081 3.4648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5503 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 0 0 0 0 11 10 1 0 0 0 0 14 13 1 0 0 0 0 15 12 1 0 0 0 0 23 2 1 0 0 0 0 23 9 2 0 0 0 0 24 3 1 0 0 0 0 25 10 2 0 0 0 0 26 16 1 0 0 0 0 26 25 1 0 0 0 0 27 20 1 0 0 0 0 28 18 1 0 0 0 0 29 19 1 0 0 0 0 30 12 1 0 0 0 0 31 11 1 0 0 0 0 32 17 1 0 0 0 0 33 13 1 0 0 0 0 34 27 1 0 0 0 0 35 28 1 0 0 0 0 36 29 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 39 37 1 0 0 0 0 40 38 1 0 0 0 0 42 41 1 0 0 0 0 43 41 1 0 0 0 0 44 34 1 0 0 0 0 45 42 1 0 0 0 0 47 46 1 0 0 0 0 48 43 1 0 0 0 0 49 23 1 0 0 0 0 50 39 1 0 0 0 0 51 40 1 0 0 0 0 52 44 1 0 0 0 0 53 45 1 0 0 0 0 54 4 1 0 0 0 0 54 5 1 0 0 0 0 54 16 1 0 0 0 0 54 47 1 0 0 0 0 55 6 1 0 0 0 0 55 14 1 0 0 0 0 55 30 1 0 0 0 0 55 31 1 0 0 0 0 56 7 1 0 0 0 0 56 21 1 0 0 0 0 56 30 1 0 0 0 0 56 33 1 0 0 0 0 57 8 1 0 0 0 0 57 15 1 0 0 0 0 57 31 1 0 0 0 0 58 17 1 0 0 0 0 58 25 1 0 0 0 0 58 57 1 0 0 0 0 59 22 1 0 0 0 0 59 26 1 0 0 0 0 59 32 1 0 0 0 0 59 46 1 0 0 0 0 60 18 1 0 0 0 0 61 19 1 0 0 0 0 62 21 2 0 0 0 0 63 24 2 0 0 0 0 64 27 1 0 0 0 0 65 32 1 0 0 0 0 66 34 1 0 0 0 0 67 35 1 0 0 0 0 68 36 1 0 0 0 0 69 37 1 0 0 0 0 70 38 1 0 0 0 0 71 39 1 0 0 0 0 72 40 1 0 0 0 0 73 41 1 0 0 0 0 74 46 1 0 0 0 0 75 48 2 0 0 0 0 76 48 1 0 0 0 0 77 49 2 0 0 0 0 78 20 1 0 0 0 0 78 52 1 0 0 0 0 79 22 1 0 0 0 0 79 24 1 0 0 0 0 80 28 1 0 0 0 0 80 50 1 0 0 0 0 81 29 1 0 0 0 0 81 51 1 0 0 0 0 82 33 1 0 0 0 0 82 53 1 0 0 0 0 83 42 1 0 0 0 0 83 52 1 0 0 0 0 84 43 1 0 0 0 0 84 53 1 0 0 0 0 85 44 1 0 0 0 0 85 50 1 0 0 0 0 86 45 1 0 0 0 0 86 51 1 0 0 0 0 87 47 1 0 0 0 0 87 49 1 0 0 0 0 58 88 1 0 0 0 0 M END > HMDB0036482 > hmdb > C\C=C(\C)C(=O)OC1C(O)C2(COC(C)=O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2CC1(C)C > InChI=1S/C60H92O28/c1-10-24(2)50(78)88-48-47(75)60(23-80-25(3)64)27(17-55(48,4)5)26-11-12-32-56(6)15-14-34(57(7,22-63)31(56)13-16-58(32,8)59(26,9)18-33(60)66)83-54-46(87-52-41(73)39(71)37(69)30(20-62)82-52)43(42(74)44(85-54)49(76)77)84-53-45(35(67)28(65)21-79-53)86-51-40(72)38(70)36(68)29(19-61)81-51/h10-11,22,27-48,51-54,61-62,65-75H,12-21,23H2,1-9H3,(H,76,77)/b24-10- > WTISBQNOTSKOOZ-VROXFSQNSA-N > C60H92O28 > 1261.3557 > 1260.57751236 > 26 > 131.71423042076458 > 0 > 14 > 0 > 0 > 6-({8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-{[(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-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > 0.65 > -1.7038427143333292 > -2.86 > 1 > 9 > -1 > 11.910327998948492 > 3.2286764649149196 > -3.6786228428834624 > 443.8000000000002 > 295.25169999999986 > 18 > 0 > 1.74e+00 g/l > 6-({8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-{[(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-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > 0 > HMDB0036482 > Assamsaponin H > (+)-Assamsaponin H; Assamsaponin H $$$$