Mrv0541 02241217102D 73 81 0 0 0 0 999 V2000 4.3210 2.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3072 2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5856 1.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5705 0.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 0.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1423 0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 0.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8928 2.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8777 2.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 1.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4495 2.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7279 1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 0.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4206 0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1285 0.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4068 -0.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6853 -0.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0212 -0.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0077 1.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1546 3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6145 3.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 3.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 0.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4356 0.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 -0.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 -0.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8777 -0.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8625 0.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5690 0.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2907 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3058 -0.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5993 -0.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6143 -1.5072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3347 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0426 -1.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7628 -1.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7780 -2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4996 -3.1071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0261 -0.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7340 -0.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7202 0.5931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4267 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4116 1.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1195 2.2646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4693 -1.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4542 -0.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1635 -0.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1470 0.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8549 1.0412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 0.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0852 -3.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0701 -3.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3497 -2.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6418 -3.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8852 -0.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2832 -1.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7429 -0.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 -1.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2784 0.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2921 1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0138 1.6405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7203 1.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4419 1.6171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1486 1.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8702 1.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8852 2.4172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9849 -0.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4131 -0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1348 0.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8413 -0.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3994 -0.8583 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 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 61 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 58 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 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 26 58 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 40 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 54 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 53 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 47 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 49 1 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 56 1 0 0 0 0 49 50 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 57 58 1 0 0 0 0 58 59 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 63 69 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 71 1 0 0 0 0 66 67 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 73 1 0 0 0 0 71 72 1 0 0 0 0 M END > CHEM033991 > chemdb > CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O > InChI=1S/C52H84O21/c1-47(2)14-16-52(46(65)73-44-39(64)36(61)34(59)28(20-54)69-44)17-15-50(6)23(24(52)18-47)8-9-30-49(5)12-11-31(48(3,4)29(49)10-13-51(30,50)7)70-45-41(72-42-37(62)32(57)25(55)21-66-42)40(26(56)22-67-45)71-43-38(63)35(60)33(58)27(19-53)68-43/h8,24-45,53-64H,9-22H2,1-7H3 > MLIQJRVPWRKGIO-UHFFFAOYSA-N > C52H84O21 > 1045.2108 > 1044.55050975 > 20 > 110.8945702508121 > 0 > 12 > 0 > 0 > 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate > 1.16 > 0.27492828700000094 > -3.38 > 1 > 9 > 0 > 12.197622425087381 > 11.752246440169015 > -3.6483775752731047 > 333.67 > 251.3706000000001 > 11 > 0 > 4.37e-01 g/l > 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate > 0 > Caraganoside A > 144118-18-3 $$$$