Mrv0541 02241217052D 68 75 0 0 0 0 999 V2000 0.7122 4.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 4.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 3.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7122 3.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7122 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 1.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 1.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5013 1.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1435 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8572 1.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 1.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 2.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8572 1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0886 2.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1449 3.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 3.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 3.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 3.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 4.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7163 4.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 1.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 3.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7122 5.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8572 2.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9404 1.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0415 -0.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0023 2.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0023 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9143 0.1284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1016 -0.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1435 -0.2068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8572 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 1.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 1.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2873 1.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2873 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 3.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 0.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 0.2095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 1.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0009 3.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 3.9180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -0.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1491 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1491 -1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -2.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 -1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 -1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -2.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0009 -1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -3.0889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 -2.2665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 -0.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1449 -3.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4299 -3.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 -3.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4299 -4.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1449 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -3.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -4.7402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4299 -5.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -4.7402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 1 27 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 4 21 1 0 0 0 0 4 25 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 7 20 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 37 1 0 0 0 0 34 35 1 0 0 0 0 37 38 1 0 0 0 0 37 42 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 43 1 0 0 0 0 40 41 1 0 0 0 0 40 45 1 0 0 0 0 41 42 1 0 0 0 0 41 46 1 0 0 0 0 42 47 1 0 0 0 0 43 44 1 0 0 0 0 44 48 1 0 0 0 0 48 49 1 0 0 0 0 48 53 1 0 0 0 0 49 50 1 0 0 0 0 49 58 1 0 0 0 0 50 51 1 0 0 0 0 50 57 1 0 0 0 0 51 52 1 0 0 0 0 51 56 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 56 59 1 0 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 61 65 1 0 0 0 0 62 63 1 0 0 0 0 62 66 1 0 0 0 0 63 64 1 0 0 0 0 63 67 1 0 0 0 0 64 68 1 0 0 0 0 M END > CHEM033415 > chemdb > CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O > InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3 > BNMGUJRJUUDLHW-UHFFFAOYSA-N > C48H78O20 > 975.1209 > 974.508644936 > 19 > 102.0167090609352 > 0 > 13 > 0 > 0 > 6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate > -0.03 > -1.8454635690000005 > -2.76 > 1 > 8 > 0 > 12.201051911554664 > 11.754330014941177 > -3.6121826089009508 > 335.44000000000005 > 234.14080000000007 > 10 > 0 > 1.71e+00 g/l > 6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylate > 0 > Madecassoside > 34540-22-2 $$$$