Mrv0541 05061310062D 88 97 0 0 0 0 999 V2000 -2.8694 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1283 0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4683 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4683 1.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4683 2.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0151 4.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0151 3.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7273 2.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3845 3.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1283 2.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1283 1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8694 1.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8694 2.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 4.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 3.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7562 2.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7562 1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0151 1.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7273 1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7273 1.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 1.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 2.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1587 2.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7562 1.1261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6118 1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2704 1.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2704 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0143 0.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0243 -0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6118 0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1994 -0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 5.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7562 4.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 5.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 3.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 4.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5871 4.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2993 4.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2993 3.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5871 2.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5874 1.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0143 2.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0143 4.4244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 3.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 4.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4470 4.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1605 4.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1605 3.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4470 2.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4470 5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 5.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4470 1.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8741 2.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8741 4.4244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7292 -0.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7292 -0.9349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4442 -1.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1592 -0.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1592 -0.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4442 0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4442 -2.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1592 -2.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8741 -1.3460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8741 0.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4442 1.1261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8751 -3.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8754 -4.2383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 -4.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4465 -4.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4461 -3.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1604 -3.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1614 -5.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8761 -5.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7322 -4.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7315 -3.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1601 -2.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8731 1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8734 0.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1585 1.9489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5881 0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5884 -0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 -0.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3034 -1.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5891 -2.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8744 -1.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8741 -0.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5894 -3.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7292 -2.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 30 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 11 1 0 0 0 0 4 19 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 10 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 25 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 35 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 35 40 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 43 1 0 0 0 0 39 40 1 0 0 0 0 39 42 1 0 0 0 0 40 41 1 0 0 0 0 41 77 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 49 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 50 1 0 0 0 0 47 48 1 0 0 0 0 47 54 1 0 0 0 0 48 49 1 0 0 0 0 48 53 1 0 0 0 0 49 52 1 0 0 0 0 50 51 1 0 0 0 0 55 56 1 0 0 0 0 55 60 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 61 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 59 64 1 0 0 0 0 60 65 1 0 0 0 0 61 62 1 0 0 0 0 61 88 2 0 0 0 0 66 67 1 0 0 0 0 66 71 1 0 0 0 0 66 87 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 72 1 0 0 0 0 69 70 1 0 0 0 0 69 74 1 0 0 0 0 70 71 1 0 0 0 0 70 75 1 0 0 0 0 71 76 1 0 0 0 0 72 73 1 0 0 0 0 77 78 1 0 0 0 0 77 79 2 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 81 86 1 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 84 85 1 0 0 0 0 84 87 1 0 0 0 0 85 86 2 0 0 0 0 M END > CHEM031352 > chemdb > CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 > InChI=1S/C62H92O26/c1-57(2)20-21-62(30(22-57)29-13-14-35-59(5)18-17-37(84-54-47(76)43(72)44(73)49(87-54)51(77)78)58(3,4)34(59)16-19-60(35,6)61(29,7)23-36(62)66)56(79)88-55-50(48(31(65)26-80-55)86-53-46(75)42(71)40(69)33(25-64)83-53)85-38(67)15-10-27-8-11-28(12-9-27)81-52-45(74)41(70)39(68)32(24-63)82-52/h8-9,11-13,30-37,39-50,52-55,63-66,68-76H,10,14-26H2,1-7H3,(H,77,78) > QWZSYOUUCSCLRQ-UHFFFAOYSA-N > C62H92O26 > 1253.3783 > 1252.587683116 > 24 > 132.53017523690642 > 0 > 14 > 0 > 0 > 3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoyl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]oxane-2-carboxylic acid > 1.98 > 0.6532929416666653 > -3.80 > 1 > 10 > -1 > 11.807994922335318 > 3.5941206163310273 > -3.6789465800420533 > 417.50000000000006 > 298.9024000000001 > 17 > 0 > 1.99e-01 g/l > 3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoyl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]oxane-2-carboxylic acid > 0 > Tragopogonsaponin O > 134361-75-4 > Tragopogonsaponin P $$$$