Mrv0541 05061308232D 72 78 0 0 0 0 999 V2000 0.1689 4.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5456 -1.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 2.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9745 0.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 2.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9497 2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 -0.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7663 -0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3544 -3.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0346 -1.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7578 -3.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8834 3.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 -0.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7413 0.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4558 0.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4558 -2.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5992 -1.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8847 -0.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7413 -2.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3123 1.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8860 0.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8834 -0.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8834 2.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 0.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0268 0.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3123 0.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8860 1.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4557 -0.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 -2.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5992 -2.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1715 1.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4570 1.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4570 -1.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0281 -1.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7426 -0.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4570 -2.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3123 -1.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5979 -0.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8834 1.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8834 0.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1715 -2.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 2.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 0.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4571 0.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0281 -2.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4150 -3.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5979 1.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 -1.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7413 -1.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8847 -2.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0268 -0.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 0.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8834 -1.1755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6005 1.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1715 2.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7426 1.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1715 -0.7630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3136 -0.7630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3123 -2.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2624 -1.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8860 -2.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1715 -3.2380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 2.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5456 1.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1328 -3.8202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2275 -2.9017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1715 0.0621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3136 -2.4130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7426 0.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7426 -2.4130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 1.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 0.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 0 0 0 0 13 2 1 0 0 0 0 15 14 1 0 0 0 0 18 17 1 0 0 0 0 19 16 1 0 0 0 0 23 3 1 0 0 0 0 23 12 2 0 0 0 0 24 4 1 0 0 0 0 24 13 2 0 0 0 0 25 14 2 0 0 0 0 26 20 1 0 0 0 0 26 25 1 0 0 0 0 27 21 1 0 0 0 0 28 15 1 0 0 0 0 29 16 1 0 0 0 0 30 17 1 0 0 0 0 31 27 1 0 0 0 0 32 31 1 0 0 0 0 35 33 1 0 0 0 0 35 34 1 0 0 0 0 36 33 1 0 0 0 0 38 37 1 0 0 0 0 40 39 1 0 0 0 0 41 36 1 0 0 0 0 42 23 1 0 0 0 0 43 24 1 0 0 0 0 44 32 1 0 0 0 0 45 34 1 0 0 0 0 47 5 1 0 0 0 0 47 6 1 0 0 0 0 47 20 1 0 0 0 0 47 39 1 0 0 0 0 48 7 1 0 0 0 0 48 18 1 0 0 0 0 48 28 1 0 0 0 0 48 29 1 0 0 0 0 49 8 1 0 0 0 0 49 19 1 0 0 0 0 49 28 1 0 0 0 0 50 9 1 0 0 0 0 50 29 1 0 0 0 0 50 30 1 0 0 0 0 50 46 1 0 0 0 0 51 10 1 0 0 0 0 51 25 1 0 0 0 0 51 37 1 0 0 0 0 51 49 1 0 0 0 0 52 22 1 0 0 0 0 52 26 1 0 0 0 0 52 38 1 0 0 0 0 52 40 1 0 0 0 0 53 22 1 0 0 0 0 54 27 1 0 0 0 0 55 31 1 0 0 0 0 56 32 1 0 0 0 0 57 33 1 0 0 0 0 58 34 1 0 0 0 0 59 37 1 0 0 0 0 60 38 1 0 0 0 0 61 41 2 0 0 0 0 62 41 1 0 0 0 0 63 42 2 0 0 0 0 64 43 2 0 0 0 0 65 46 2 0 0 0 0 66 11 1 0 0 0 0 66 46 1 0 0 0 0 67 21 1 0 0 0 0 67 44 1 0 0 0 0 68 30 1 0 0 0 0 68 45 1 0 0 0 0 69 35 1 0 0 0 0 69 44 1 0 0 0 0 70 36 1 0 0 0 0 70 45 1 0 0 0 0 71 39 1 0 0 0 0 71 42 1 0 0 0 0 72 40 1 0 0 0 0 72 43 1 0 0 0 0 M END > CHEM029251 > chemdb > COC(=O)C1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(C)C(OC(=O)C(\C)=C/C)C(OC(=O)C(\C)=C/C)C3(CO)C(O)C(O)C12C)OC1OC(C(O)C(OC2OCC(O)C(O)C2O)C1O)C(O)=O > InChI=1S/C52H78O20/c1-12-23(3)42(63)71-39-40(72-43(64)24(4)13-2)52(22-53)26(20-47(39,5)6)25-14-15-28-48(7)18-17-30(50(9,46(65)66-11)29(48)16-19-49(28,8)51(25,10)37(59)38(52)60)68-45-34(58)35(33(57)36(70-45)41(61)62)69-44-32(56)31(55)27(54)21-67-44/h12-14,26-40,44-45,53-60H,15-22H2,1-11H3,(H,61,62)/b23-12-,24-13- > VXQCKKNUNHNYPF-KBZHBASMSA-N > C52H78O20 > 1023.1637 > 1022.508644936 > 17 > 109.46001716716557 > 0 > 9 > 0 > 0 > 6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis({[(2Z)-2-methylbut-2-enoyl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid > 2.79 > 2.995154562666663 > -4.11 > 1 > 7 > -1 > 11.956489027189889 > 3.282507674461873 > -3.427594693673467 > 314.9600000000001 > 252.0054000000001 > 14 > 0 > 7.88e-02 g/l > 6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis({[(2Z)-2-methylbut-2-enoyl]oxy})-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid > 0 > TR-Saponin A > 288153-01-5 $$$$