Mrv0541 02241210432D 68 75 0 0 0 0 999 V2000 -7.8597 -1.7600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8597 -0.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4311 -0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7160 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7160 0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0010 -2.5850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0010 -1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2874 -1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2874 -0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7160 -1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4311 -1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9003 -2.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8573 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8573 1.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2874 1.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0010 0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0010 -0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 1.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 -0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8573 -0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7731 -2.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9605 -2.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6744 2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 2.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6129 2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 0.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 0.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 -0.5225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 -0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.5225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 -0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 -1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 -1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1436 -0.9350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 -2.1725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 -2.1725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8572 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8572 0.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2873 0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2873 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2873 1.9525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0009 0.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0009 -0.9350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -1.7600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7159 0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7159 -0.5225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4309 -0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4309 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4309 -1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8597 -0.9350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8597 0.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4309 1.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7043 -1.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 20 1 0 0 0 0 11 26 1 0 0 0 0 11 68 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 34 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 41 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 42 1 0 0 0 0 39 40 1 0 0 0 0 39 44 1 0 0 0 0 40 41 1 0 0 0 0 40 45 1 0 0 0 0 41 46 1 0 0 0 0 42 43 1 0 0 0 0 43 47 1 0 0 0 0 47 48 1 0 0 0 0 47 52 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 53 1 0 0 0 0 50 51 1 0 0 0 0 50 55 1 0 0 0 0 51 52 1 0 0 0 0 51 56 1 0 0 0 0 52 57 1 0 0 0 0 53 54 1 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 58 63 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 64 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 67 1 0 0 0 0 M END > CHEM023513 > chemdb > CC1OC(OC2C(O)C(O)C(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CC(O)C(O)C(C)(CO)C7C(O)CC6(C)C4(C)CC5)C(O)C(O)C3O)OC2CO)C(O)C(O)C1O > InChI=1S/C48H78O20/c1-20-28(53)30(55)33(58)40(64-20)67-36-25(17-49)65-39(35(60)32(36)57)63-18-26-29(54)31(56)34(59)41(66-26)68-42(62)48-12-10-43(2,3)14-22(48)21-8-9-27-44(4)15-24(52)38(61)45(5,19-50)37(44)23(51)16-47(27,7)46(21,6)11-13-48/h8,20,22-41,49-61H,9-19H2,1-7H3 > NNWMHSNRRWMMBI-UHFFFAOYSA-N > C48H78O20 > 975.1209 > 974.508644936 > 19 > 103.20582350195576 > 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)-2,2,6a,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 > 0.12 > -1.8324355453333327 > -2.77 > 1 > 8 > 0 > 12.201051911904841 > 11.754330015319747 > -3.6121826089009508 > 335.44000000000005 > 234.06730000000007 > 10 > 0 > 1.67e+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)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate > 0 > Asiaticoside B > 125265-68-1 $$$$