Mrv0541 02231217552D 68 69 0 0 1 0 999 V2000 0.2682 6.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 5.7005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5444 5.0792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3538 5.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 6.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0776 6.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4299 6.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9727 5.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7821 5.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3249 5.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1344 5.2551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 4.3150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2489 4.1555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9822 3.3748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0562 2.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 3.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9061 2.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0967 2.2752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8301 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 1.3350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5222 1.9563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 0.5543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2968 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0555 0.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4077 0.8567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9505 1.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6839 2.2587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2267 2.8799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0361 2.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 2.4181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3316 1.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6078 3.1988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1506 3.8201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8840 4.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4268 5.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 4.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5317 4.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2777 4.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7984 3.3583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2556 2.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6744 0.0759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4838 -0.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6395 1.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3729 0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 3.5342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6011 3.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 2.7535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9639 2.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 1.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 2.1322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8012 1.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8773 2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4201 1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2295 1.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4962 2.6106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7723 1.2086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5057 0.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5818 1.3680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1246 0.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9340 0.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4768 0.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2863 0.4443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5529 1.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8291 -0.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6385 -0.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8484 2.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6579 2.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 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 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 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 1 0 0 0 14 16 1 0 0 0 0 16 17 2 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 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 6 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 6 0 0 0 31 33 1 0 0 0 0 33 34 1 6 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 3 39 1 0 0 0 0 38 40 1 0 0 0 0 33 40 1 0 0 0 0 40 41 1 6 0 0 0 26 42 1 1 0 0 0 42 43 1 0 0 0 0 18 44 1 1 0 0 0 44 45 1 0 0 0 0 13 46 1 1 0 0 0 46 47 1 1 0 0 0 46 48 1 0 0 0 0 48 49 1 6 0 0 0 49 50 1 0 0 0 0 48 51 1 0 0 0 0 51 52 1 6 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 1 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 65 66 2 0 0 0 0 59 67 1 6 0 0 0 67 68 1 0 0 0 0 M END > DB04783 > drugbank > CO[C@H](C\C=C\N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](OC)[C@H](C)[C@H]1OC(=O)\C=C\C=C(C)/C[C@H](CC2=CC(=O)O[C@H]([C@H]2O)[C@H](C)[C@H](C[C@H](OC)\C=C\[C@H](C)[C@@H](O)C[C@@H](OC)\C=C\[C@@H]1C)OC)OC > InChI=1S/C53H85NO14/c1-33-17-15-19-48(58)67-52(39(7)51(66-14)35(3)22-25-44(56)37(5)46(64-12)18-16-26-54(8)32-55)36(4)21-24-41(61-9)30-45(57)34(2)20-23-42(62-10)31-47(65-13)38(6)53-50(60)40(29-49(59)68-53)28-43(27-33)63-11/h15-17,19-21,23-24,26,29,32,34-39,41-43,45-47,50-53,57,60H,18,22,25,27-28,30-31H2,1-14H3/b19-15+,23-20+,24-21+,26-16+,33-17-/t34-,35-,36-,37-,38+,39-,41-,42+,43+,45-,46+,47-,50-,51-,52-,53-/m0/s1 > MINVLQAHLUCDIO-GLLDUQGXSA-N > C53H85NO14 > 960.2403 > 959.597006433 > 12 > 153 > -3.404868966435306e-07 > 107.47123729411285 > 0 > 2 > 0 > 0 > N-[(1E,4R,5R,9S,10S,11S)-11-[(3R,5Z,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25S,29S)-17,29-dihydroxy-3,15,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-en-1-yl]-N-methylformamide > 5.31 > 5.979915677333334 > -5.82 > 0 > 0 > 2 > 0 > 14.830906336219202 > 13.486857519926074 > -2.882015039406271 > 185.82 > 267.58260000000007 > 17 > 0 > 1.46e-03 g/l > tetrahydrofolic acid > 0 > DB04783 > experimental > Sphinxolide B $$$$