Mrv0541 02241207472D 68 75 0 0 0 0 999 V2000 3.7456 2.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2148 2.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 1.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 0.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2148 0.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2148 -0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -0.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 1.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 0.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 0.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 0.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 0.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 -0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 -0.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 -1.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 -1.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 -0.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 0.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7800 3.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9673 3.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6854 2.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8728 2.6008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0711 -0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -0.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 -2.0123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6019 -2.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0711 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5418 -2.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6448 0.4627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 0.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 -0.7748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2148 -1.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9298 -2.0123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6434 -1.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6434 -0.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9298 -0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2148 -0.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0735 -1.5998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9298 0.4627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 -0.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 -0.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6434 0.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 0.4627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0735 0.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0735 1.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 2.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6434 1.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7871 2.1127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 2.9377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9298 2.1127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6448 -1.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 -0.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0735 -1.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0735 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 -2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6448 -2.0123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 -3.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0735 -3.6624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7871 -2.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7871 -0.7748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 0.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 -2.8373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4851 -1.4898 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 10 1 0 0 0 0 2 24 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 34 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 12 1 0 0 0 0 8 16 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 68 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 31 1 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 29 36 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 56 1 0 0 0 0 36 37 1 0 0 0 0 36 41 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 42 1 0 0 0 0 39 40 1 0 0 0 0 39 46 1 0 0 0 0 40 41 1 0 0 0 0 40 44 1 0 0 0 0 41 45 1 0 0 0 0 42 43 1 0 0 0 0 42 67 2 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 47 52 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 53 1 0 0 0 0 51 52 1 0 0 0 0 51 54 1 0 0 0 0 52 55 1 0 0 0 0 56 57 1 0 0 0 0 56 61 1 0 0 0 0 57 58 1 0 0 0 0 57 66 1 0 0 0 0 58 59 1 0 0 0 0 58 65 1 0 0 0 0 59 60 1 0 0 0 0 59 64 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 M END > CHEM022701 > chemdb > COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O > InChI=1S/C48H74O20/c1-43(2)25-10-13-47(6)26(45(25,4)12-11-27(43)65-40-34(57)35(33(56)36(67-40)37(58)59)66-38-31(54)28(51)23(50)20-63-38)9-8-21-22-18-44(3,41(60)62-7)14-16-48(22,17-15-46(21,47)5)42(61)68-39-32(55)30(53)29(52)24(19-49)64-39/h8,22-36,38-40,49-57H,9-20H2,1-7H3,(H,58,59) > KYRYOPAMFZUNMD-UHFFFAOYSA-N > C48H74O20 > 971.0892 > 970.477344808 > 18 > 103.63643868823758 > 0 > 10 > 0 > 0 > 3,5-dihydroxy-6-{[11-(methoxycarbonyl)-4,4,6a,6b,11,14b-hexamethyl-8a-({[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}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid > 1.58 > 1.0732901836666673 > -3.67 > 1 > 8 > -1 > 11.8018261262209 > 3.4778776125679056 > -3.6726867722968173 > 318.12 > 231.27350000000013 > 11 > 0 > 2.09e-01 g/l > 3,5-dihydroxy-6-{[11-(methoxycarbonyl)-4,4,6a,6b,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid > 0 > 28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide] > 359775-97-6 $$$$