Mrv1652309032207462D 86 87 0 0 0 0 999 V2000 -9.2881 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 14.0250 0.0000 O 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 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 4 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 25 1 4 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 44 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 58 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 74 75 1 0 0 0 0 76 74 1 4 0 0 0 76 77 2 0 0 0 0 78 77 1 4 0 0 0 78 79 2 0 0 0 0 79 80 1 0 0 0 0 19 80 1 0 0 0 0 80 81 1 0 0 0 0 56 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 53 85 1 0 0 0 0 85 86 1 0 0 0 0 M END > NP0169760 > NP-MRD > CNC(=N)NCCCC=CCCCC(C)CC(C)C1OC(=O)C(C)C(O)C=CC(C)C(O)CC(O)C(C)C(O)CCC(C)C(CC2(O)OC(CC(O)C2O)CC(CC(O)CC(O)C(C)C(O)C=CC=CC1C)OC(=O)CC(O)=O)OC(=O)CC(O)=O > InChI=1S/C62H105N3O21/c1-35(18-14-12-10-11-13-17-25-65-61(63)64-9)26-39(5)58-38(4)19-15-16-20-46(67)40(6)50(71)28-43(66)27-44(83-56(78)32-54(74)75)29-45-30-52(73)59(80)62(82,86-45)34-53(84-57(79)33-55(76)77)37(3)22-24-47(68)41(7)51(72)31-49(70)36(2)21-23-48(69)42(8)60(81)85-58/h10-11,15-16,19-21,23,35-53,58-59,66-73,80,82H,12-14,17-18,22,24-34H2,1-9H3,(H,74,75)(H,76,77)(H3,63,64,65) > WFKYQJAZFRLVJR-UHFFFAOYSA-N > C62H105N3O21 > 1228.522 > 1227.724057413 > 21 > 191 > 131.13295928960594 > 0 > 15 > 0 > 0 > 3-({3-[(2-carboxyacetyl)oxy]-5,7,9,19,23,25,27,33,34,35-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-(N'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-31-yl}oxy)-3-oxopropanoic acid > 1.66 > 1.4833369298399568 > -4.78 > 0 > 2 > -1 > 3.5595578747413854 > 2.9505355270296993 > 12.41436509791254 > 412.94000000000005 > 331.4864999999999 > 19 > 0 > 2.06e-02 g/l > 3-({3-[(2-carboxyacetyl)oxy]-5,7,9,19,23,25,27,33,34,35-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-(N'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-31-yl}oxy)-3-oxopropanoic acid > 0 > NP0169760 > 3-({3-[(2-carboxyacetyl)oxy]-5,7,9,19,23,25,27,33,34,35-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-31-yl}oxy)-3-oxopropanoic acid $$$$