Mrv0541 05061312132D 67 74 0 0 0 0 999 V2000 3.4029 0.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2145 1.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9294 1.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 1.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 2.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3579 2.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3579 3.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 3.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1136 4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9294 3.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9294 2.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2145 2.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 2.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7859 2.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7859 1.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 1.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 0.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7859 -0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 0.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 1.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 1.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 1.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 1.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 0.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0709 -0.1945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7859 0.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 0.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9294 -0.1945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7859 1.0428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 1.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 1.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9294 1.4552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.0195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 -1.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 -2.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -2.6693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9294 -1.0195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6430 -1.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3580 -1.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0729 -1.4319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -1.6010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1732 -0.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8881 -0.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9863 4.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1737 4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8919 5.3367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4226 5.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3579 1.0428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3579 1.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0729 2.2802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3580 -2.6693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6430 -2.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9294 -2.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9294 -3.4943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7859 -3.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0709 -3.4943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 -3.9068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 -4.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9294 -5.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -5.9692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -5.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7859 -4.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0709 -5.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9583 0.4598 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 12 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 51 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 47 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 67 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 34 1 0 0 0 0 28 29 1 0 0 0 0 28 32 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 55 1 0 0 0 0 37 57 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 54 1 0 0 0 0 40 41 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 57 58 1 0 0 0 0 57 60 1 0 0 0 0 58 59 1 0 0 0 0 58 65 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 64 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 M END > CHEM034022 > chemdb > COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O > InChI=1S/C48H76O19/c1-22-30(52)33(55)35(57)38(63-22)66-37-34(56)32(54)26(19-49)64-40(37)67-36-31(53)25(51)20-62-39(36)65-29-11-12-44(3)27(45(29,4)21-50)10-13-47(6)28(44)9-8-23-24-18-43(2,42(60)61-7)14-16-48(24,41(58)59)17-15-46(23,47)5/h8,22,24-40,49-57H,9-21H2,1-7H3,(H,58,59) > GSUHSCPABMCWMK-UHFFFAOYSA-N > C48H76O19 > 957.1056 > 956.49808025 > 18 > 102.4614318609934 > 0 > 10 > 0 > 0 > 10-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid > 1.24 > 1.0163869033333348 > -3.39 > 1 > 8 > -1 > 12.026584747531588 > 4.5206748509247205 > -3.526877459799631 > 301.05 > 231.61920000000012 > 11 > 0 > 3.86e-01 g/l > 10-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid > 0 > Phytolaccoside F > 65497-08-7 $$$$