Mrv0541 02231216382D 63 66 0 0 1 0 999 V2000 6.8747 3.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4148 3.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3346 2.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0645 1.5395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6046 0.9159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3346 0.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5244 -0.0196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8747 -0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6046 -1.2668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 -1.8905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7945 -1.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2544 -0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4443 -0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -0.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1742 0.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 -0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 0.1363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8240 0.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7438 -0.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2461 -0.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4665 -0.4075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 0.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 0.6041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1465 1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6277 1.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6468 2.0763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2092 2.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1117 1.9369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4144 3.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5232 2.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3345 2.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 2.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 2.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3641 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 1.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7143 2.0073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9844 2.7868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4443 3.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2544 1.3836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9844 0.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1208 2.8108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6848 1.8514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4148 1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4949 2.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0350 1.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8452 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1152 2.3191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3852 0.9159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1152 0.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1954 1.0718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4654 1.8514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9253 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1783 2.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1954 3.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7355 0.4482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4654 -0.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5456 0.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0857 -0.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8958 0.1363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1659 0.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4359 -0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2460 -0.3314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 6 0 0 0 10 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 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 25 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 1 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 5 40 1 0 0 0 0 40 41 1 1 0 0 0 33 42 2 0 0 0 0 30 42 1 0 0 0 0 3 43 1 0 0 0 0 43 44 1 1 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 1 0 0 0 49 51 1 0 0 0 0 51 52 1 1 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 51 56 1 0 0 0 0 56 57 1 1 0 0 0 56 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 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 > DB03021 > drugbank > CO[C@H](C[C@H]1OC(=O)C[C@H](O)CCCC(=O)C[C@H](C)C2=COC(=N2)C2=COC(=N2)C2=COC(\C=C\C[C@@H](OC)[C@@H]1C)=N2)[C@H](C)CCC(=O)[C@H](C)[C@@H](OC(C)=O)[C@H](C)\C=C\N(C)CO > InChI=1S/C46H66N4O13/c1-27(16-17-38(55)30(4)44(62-32(6)52)28(2)18-19-50(7)26-51)40(58-9)22-41-31(5)39(57-8)14-11-15-42-47-36(24-59-42)45-49-37(25-61-45)46-48-35(23-60-46)29(3)20-33(53)12-10-13-34(54)21-43(56)63-41/h11,15,18-19,23-25,27-31,34,39-41,44,51,54H,10,12-14,16-17,20-22,26H2,1-9H3/b15-11+,19-18+/t27-,28-,29+,30+,31+,34-,39-,40-,41-,44+/m1/s1 > InChIKey=DIOFXPZEAVIPDB-OYYPEJFMSA-N > 12 > 95.56864293021673 > 0 > 2 > 882.462638218 > 0 > C46H66N4O13 > 0 > (1E,3R,4S,5R,9R,10R)-11-[(10S,16R,20R,21S,22R)-16-hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[(hydroxymethyl)(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl acetate > 4.52 > 5.081796094666666 > -4.83 > 883.0352 > 1 > 4 > 0 > 15.04907190210453 > 14.034369331322615 > 4.355351541303004 > 226.99 > 251.66790000000012 > 16 > 0 > 1.32e-02 g/l > (1E,3R,4S,5R,9R,10R)-11-[(10S,16R,20R,21S,22R)-16-hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[(hydroxymethyl)(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl acetate > 0 > DB03021 > experimental > Ulapualide A $$$$