Mrv0541 05061311062D 69 76 0 0 0 0 999 V2000 9.0095 3.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0701 3.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1109 -0.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3929 1.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7832 -1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3964 1.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6819 1.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6819 -0.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5385 0.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2530 0.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3964 -0.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2543 2.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8253 0.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2543 1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5398 0.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8253 2.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3977 -0.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4628 -1.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1109 1.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8253 1.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3977 -0.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6819 0.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9675 -0.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5385 -0.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1772 -2.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1122 0.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1122 1.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3977 1.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 -0.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 -0.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6806 0.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 0.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 1.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6832 1.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1096 -0.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7226 -1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0305 1.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2543 1.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2517 -0.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5398 3.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9675 0.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1109 0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3964 0.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2530 -0.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5398 1.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2517 0.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1122 -1.3519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 -1.7644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1773 -3.0019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8266 -0.1144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8267 1.5356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3977 2.3606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 -1.7644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1096 1.9481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6806 1.9481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9102 -1.4281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0049 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4998 1.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 1.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2543 0.2981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5608 0.1548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4628 -0.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6832 0.2981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8241 -0.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1096 0.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9662 -0.9395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9687 1.5356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9662 0.7106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 0 0 0 11 10 1 0 0 0 0 12 9 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 20 7 2 0 0 0 0 21 17 1 0 0 0 0 21 20 1 0 0 0 0 22 18 1 0 0 0 0 23 8 1 0 0 0 0 24 9 1 0 0 0 0 25 10 1 0 0 0 0 26 19 1 0 0 0 0 27 22 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 29 1 0 0 0 0 36 30 1 0 0 0 0 41 1 1 0 0 0 0 41 2 1 0 0 0 0 41 13 1 0 0 0 0 41 17 1 0 0 0 0 42 3 1 0 0 0 0 42 11 1 0 0 0 0 42 23 1 0 0 0 0 42 24 1 0 0 0 0 43 4 1 0 0 0 0 43 14 1 0 0 0 0 43 20 1 0 0 0 0 44 5 1 0 0 0 0 44 12 1 0 0 0 0 44 23 1 0 0 0 0 44 43 1 0 0 0 0 45 6 1 0 0 0 0 45 24 1 0 0 0 0 45 25 1 0 0 0 0 45 37 1 0 0 0 0 46 15 1 0 0 0 0 46 16 1 0 0 0 0 46 21 1 0 0 0 0 46 39 1 0 0 0 0 47 38 1 0 0 0 0 47 40 1 0 0 0 0 48 18 1 0 0 0 0 49 26 2 0 0 0 0 50 26 1 0 0 0 0 51 27 1 0 0 0 0 52 28 1 0 0 0 0 53 29 1 0 0 0 0 54 30 1 0 0 0 0 55 34 2 0 0 0 0 56 34 1 0 0 0 0 57 37 2 0 0 0 0 58 37 1 0 0 0 0 59 38 2 0 0 0 0 60 38 1 0 0 0 0 61 39 2 0 0 0 0 62 47 1 0 0 0 0 63 19 1 0 0 0 0 63 40 1 0 0 0 0 64 22 1 0 0 0 0 64 35 1 0 0 0 0 65 25 1 0 0 0 0 65 36 1 0 0 0 0 66 33 1 0 0 0 0 66 36 1 0 0 0 0 67 31 1 0 0 0 0 67 40 1 0 0 0 0 68 35 1 0 0 0 0 68 39 1 0 0 0 0 69 32 1 0 0 0 0 69 47 1 0 0 0 0 M END > CHEM032731 > chemdb > CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C7OC(O)(C(OCC(O)=O)OC7C6O)C(O)=O)C(O)=O)C(C)(C5CCC34C)C(O)=O)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O > InChI=1S/C47H68O22/c1-41(2)13-15-46(39(61)68-35-29(53)28(52)27(51)22(18-48)64-35)16-14-43(4)20(21(46)17-41)7-8-23-42(3)11-10-25(45(6,37(57)58)24(42)9-12-44(23,43)5)65-36-30(54)31-32(33(66-36)34(55)56)69-47(62,38(59)60)40(67-31)63-19-26(49)50/h7,21-25,27-33,35-36,40,48,51-54,62H,8-19H2,1-6H3,(H,49,50)(H,55,56)(H,57,58)(H,59,60) > CSVNFXHGUWHHIF-UHFFFAOYSA-N > C47H68O22 > 985.0296 > 984.42022386 > 21 > 99.79111742603408 > 0 > 10 > 0 > 0 > 7-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-2-(carboxymethoxy)-3,8-dihydroxy-hexahydro-2H-pyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid > 2.05 > 2.591955537666666 > -3.97 > 1 > 8 > -4 > 2.893366549543458 > 2.2426794057418054 > -3.955577794708579 > 352.2600000000001 > 226.82500000000016 > 12 > 0 > 1.06e-01 g/l > 7-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-2-(carboxymethoxy)-3,8-dihydroxy-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid > 0 > Basellasaponin C > 354552-04-8 $$$$