Mrv0541 05061310282D 69 76 0 0 0 0 999 V2000 0.4452 4.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4733 3.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9337 1.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 4.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8325 -1.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6892 -0.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3212 0.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1780 1.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 0.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 0.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4027 1.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 0.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7707 0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8522 1.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6077 -1.3930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 1.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0965 -0.0503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8099 1.5747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 0.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 0.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2595 2.1390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -1.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -2.1138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 0.7441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 2.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4842 2.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9140 -0.0162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 2.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 1.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9955 1.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 0 0 0 11 8 1 0 0 0 0 13 12 1 0 0 0 0 15 14 1 0 0 0 0 19 16 2 0 0 0 0 20 17 1 0 0 0 0 20 19 1 0 0 0 0 21 16 1 0 0 0 0 22 18 1 0 0 0 0 23 8 1 0 0 0 0 24 9 1 0 0 0 0 25 22 1 0 0 0 0 26 25 1 0 0 0 0 28 27 1 0 0 0 0 30 29 1 0 0 0 0 31 26 1 0 0 0 0 32 27 1 0 0 0 0 33 28 1 0 0 0 0 34 29 1 0 0 0 0 35 30 1 0 0 0 0 36 21 1 0 0 0 0 37 33 1 0 0 0 0 38 34 1 0 0 0 0 39 31 1 0 0 0 0 40 32 1 0 0 0 0 41 35 1 0 0 0 0 43 1 1 0 0 0 0 43 2 1 0 0 0 0 43 23 1 0 0 0 0 43 24 1 0 0 0 0 44 3 1 0 0 0 0 44 12 1 0 0 0 0 44 14 1 0 0 0 0 44 20 1 0 0 0 0 45 4 1 0 0 0 0 45 13 1 0 0 0 0 45 17 1 0 0 0 0 45 42 1 0 0 0 0 46 5 1 0 0 0 0 46 10 1 0 0 0 0 46 23 1 0 0 0 0 46 36 1 0 0 0 0 47 6 1 0 0 0 0 47 15 1 0 0 0 0 47 19 1 0 0 0 0 48 7 1 0 0 0 0 48 11 1 0 0 0 0 48 36 1 0 0 0 0 48 47 1 0 0 0 0 49 18 1 0 0 0 0 50 21 2 0 0 0 0 51 25 1 0 0 0 0 52 26 1 0 0 0 0 53 27 1 0 0 0 0 54 28 1 0 0 0 0 55 29 1 0 0 0 0 56 30 1 0 0 0 0 57 31 1 0 0 0 0 58 32 1 0 0 0 0 59 37 2 0 0 0 0 60 37 1 0 0 0 0 61 38 2 0 0 0 0 62 38 1 0 0 0 0 63 42 2 0 0 0 0 64 22 1 0 0 0 0 64 39 1 0 0 0 0 65 24 1 0 0 0 0 65 41 1 0 0 0 0 66 33 1 0 0 0 0 66 40 1 0 0 0 0 67 34 1 0 0 0 0 67 41 1 0 0 0 0 68 35 1 0 0 0 0 68 40 1 0 0 0 0 69 39 1 0 0 0 0 69 42 1 0 0 0 0 M END > CHEM031800 > chemdb > CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O > InChI=1S/C48H72O21/c1-43(2)23-8-11-48(7)36(21(50)16-19-20-17-45(4,13-12-44(20,3)14-15-47(19,48)6)42(63)69-39-31(57)26(52)25(51)22(18-49)64-39)46(23,5)10-9-24(43)65-41-35(30(56)29(55)34(67-41)38(61)62)68-40-32(58)27(53)28(54)33(66-40)37(59)60/h16,20,22-36,39-41,49,51-58H,8-15,17-18H2,1-7H3,(H,59,60)(H,61,62) > HJFOOTRGDAPZMV-UHFFFAOYSA-N > C48H72O21 > 985.0727 > 984.456609366 > 20 > 102.5947588978745 > 0 > 11 > 0 > 0 > 6-{[4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxyoxane-2-carboxylic acid > 1.69 > 0.8621377276666656 > -3.64 > 1 > 8 > -2 > 3.619978208764262 > 2.9755159248775005 > -3.731980846359378 > 346.19000000000005 > 231.2611000000001 > 10 > 0 > 2.24e-01 g/l > 6-{[4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy}-5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxyoxane-2-carboxylic acid > 0 > Licoricesaponin A3 > 118325-22-7 $$$$