Mrv0541 05061312172D 85 94 0 0 0 0 999 V2000 -1.6788 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9651 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2502 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2502 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 2.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 2.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6068 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6068 0.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 -0.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4633 -0.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5438 -1.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4633 2.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 0.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4633 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2502 0.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9651 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9651 -0.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6788 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6788 0.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3937 -0.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1087 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1087 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8223 -2.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5372 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2507 -2.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9658 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9658 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2507 -0.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5372 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6078 -0.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6078 0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 1.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8766 2.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2507 0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1803 0.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8952 0.5568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6087 0.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3237 0.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0373 0.9692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4653 2.2067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1803 1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8952 2.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6087 1.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3237 2.2067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6807 -0.3918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1792 0.8043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6078 2.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6078 3.2791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8952 3.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1792 2.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9244 -2.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3937 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8630 -2.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3217 0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6068 0.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6068 -0.8043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3217 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0366 -0.8043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7502 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4652 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1787 -1.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8936 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8936 0.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6087 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6087 1.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3223 1.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6068 -2.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3217 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0366 -2.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7502 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4652 -2.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6087 -2.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6087 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3223 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3223 0.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0373 0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0366 -3.2791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0373 -1.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2119 -1.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 1 58 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 12 1 0 0 0 0 4 20 1 0 0 0 0 4 85 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 61 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 31 32 1 0 0 0 0 31 38 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 51 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 53 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 45 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 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 55 1 0 0 0 0 47 48 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 56 1 0 0 0 0 53 54 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 74 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 76 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 79 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 81 1 0 0 0 0 71 72 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 75 83 1 0 0 0 0 76 77 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 84 1 0 0 0 0 81 82 1 0 0 0 0 M END > CHEM034109 > chemdb > CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O > InChI=1S/C59H96O26/c1-23-11-16-59(54(75)85-52-46(74)42(70)38(66)30(81-52)22-77-49-43(71)40(68)36(64)28(19-60)79-49)18-17-57(7)26(34(59)24(23)2)9-10-32-56(6)14-13-33(55(4,5)31(56)12-15-58(32,57)8)82-53-48(84-50-44(72)39(67)35(63)25(3)78-50)47(27(62)21-76-53)83-51-45(73)41(69)37(65)29(20-61)80-51/h9,23-25,27-53,60-74H,10-22H2,1-8H3 > KIDKFTVXSGGWRY-UHFFFAOYSA-N > C59H96O26 > 1221.3779 > 1220.618983244 > 25 > 126.18923148137208 > 0 > 15 > 0 > 0 > 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-1,2,6a,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 > 0.55 > -1.0923603576666658 > -3.07 > 1 > 10 > 0 > 12.09249201187941 > 11.67319931415469 > -3.6765067038658126 > 412.8200000000001 > 288.2762 > 14 > 0 > 1.04e+00 g/l > 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylate > 0 > Matesaponin 4 > 164178-29-4 $$$$