Mrv0541 09121202132D 71 79 0 0 0 0 999 V2000 -2.5672 0.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3008 0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 -0.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 -0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9677 -0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3005 -0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 -0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0337 -1.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 -2.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 -3.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8337 -3.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 -3.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4343 -1.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3679 -1.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4345 -2.9008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5676 -3.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5676 -2.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0337 -4.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7673 -4.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 -4.1011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 -5.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4343 -5.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 2.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7673 1.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6341 1.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0339 -0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9004 0.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 0.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 1.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9671 2.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5669 2.8340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5673 2.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5673 3.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1674 3.9009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3005 4.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9008 4.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9008 3.5010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 -5.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9671 -5.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9671 -6.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1665 -3.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2338 -1.7669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2338 -2.5672 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1674 -2.9008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0337 2.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5665 2.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1666 2.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7669 2.9008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0337 4.5679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 3.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5665 3.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1666 3.9009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 3.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7673 4.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 5.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7673 3.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 3.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7676 2.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4345 3.9009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7676 3.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 4.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7676 5.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3005 5.2348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9008 5.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9008 6.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 6.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1011 5.5683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 5.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 4.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1011 4.1677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 27 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 6 1 0 0 0 0 4 13 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 44 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 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 29 30 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 32 46 1 0 0 0 0 33 34 1 0 0 0 0 33 51 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 70 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 41 43 2 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 46 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 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 57 1 0 0 0 0 55 56 1 0 0 0 0 55 62 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 61 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 69 1 0 0 0 0 66 67 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 M END > CHEM033807 > chemdb > CC1OC(OC2C(O)C(OC3OC(CO)C(O)C(O)C3O)C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C7(CC54CO7)OC(CC6(C)OS(O)(=O)=O)C(O)C(C)=C)C3(C)C)OC2CO)C(O)C(O)C1O > InChI=1S/C48H78O22S/c1-20(2)29(51)23-15-46(8,70-71(59,60)61)39-22-9-10-27-44(6)13-12-28(43(4,5)26(44)11-14-45(27,7)47(22)18-48(39,69-23)62-19-47)66-42-38(68-41-35(57)33(55)31(53)24(16-49)64-41)36(58)37(25(17-50)65-42)67-40-34(56)32(54)30(52)21(3)63-40/h21-42,49-58H,1,9-19H2,2-8H3,(H,59,60,61) > WESPIIDSVYCNKJ-UHFFFAOYSA-N > C48H78O22S > 1039.185 > 1038.47054487 > 21 > 107.0641702419992 > 0 > 11 > 0 > 0 > [18-(1-hydroxy-2-methylprop-2-en-1-yl)-7-{[4-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxidanesulfonic acid > -0.17 > -0.3062232386666672 > -2.71 > 1 > 9 > -1 > 11.879100709419513 > -1.3916051190543461 > -3.6121826089009614 > 339.74 > 240.78840000000005 > 12 > 0 > 2.05e+00 g/l > [18-(1-hydroxy-2-methylprop-2-en-1-yl)-7-{[4-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxidanesulfonic acid > 0 > Mabioside E > 156980-56-2 $$$$