Mrv0541 02231217542D 68 69 0 0 1 0 999 V2000 4.7558 1.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9540 2.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3595 3.2453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5669 3.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3687 2.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9632 1.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5761 1.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 1.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5853 0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 0.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 -0.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5945 -0.0725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3963 -0.8733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3963 -1.1021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5945 -1.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 -0.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 -0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3779 -0.1869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1797 0.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 0.8428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9816 1.4148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7742 1.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 1.6436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7834 2.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3963 1.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1982 2.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5945 2.9021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7926 3.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5853 3.9318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9908 4.5038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1982 4.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 4.7326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1890 5.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5761 4.9614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1705 4.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9632 4.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 4.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1613 5.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5669 5.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7650 6.7920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7742 5.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 3.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 -0.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7650 0.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 -1.4453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7834 -1.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7926 -2.2462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1982 -3.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 -2.8182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1890 -3.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 -2.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7742 -3.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5669 -2.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7650 -2.1318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1613 -3.5047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9632 -4.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9540 -3.2758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5484 -3.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3411 -3.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9356 -4.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7282 -3.9623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9263 -3.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3227 -4.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1153 -4.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1521 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9448 -2.2462 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 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 1 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 1 0 0 0 0 29 30 1 1 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 3 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 34 41 1 6 0 0 0 27 42 1 6 0 0 0 42 43 1 0 0 0 0 18 44 1 6 0 0 0 44 45 1 0 0 0 0 13 46 1 6 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 > DB04774 > 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](C2)[C@H](C)[C@H](C[C@H](OC)\C=C\[C@H](C)[C@H](C[C@@H](OC)\C=C\[C@@H]1C)OC)OC)OC > InChI=1S/C54H87NO13/c1-35-18-16-20-51(58)68-54(41(7)53(66-15)37(3)23-26-46(57)39(5)47(63-12)19-17-27-55(8)34-56)38(4)22-25-43(60-9)32-48(64-13)36(2)21-24-44(61-10)33-49(65-14)40(6)50-30-42(31-52(59)67-50)29-45(28-35)62-11/h16-18,20-22,24-25,27,31,34,36-41,43-45,47-50,53-54H,19,23,26,28-30,32-33H2,1-15H3/b20-16+,24-21+,25-22+,27-17+,35-18+/t36-,37-,38-,39-,40+,41-,43-,44+,45+,47+,48-,49-,50+,53-,54-/m0/s1 > LOYDTENNTZZQJM-DIUYYEMASA-N > C54H87NO13 > 958.2675 > 957.617741875 > 11 > 155 > 1.1055291267071601e-10 > 107.4538747578024 > 0 > 0 > 0 > 0 > N-[(1E,4R,5R,9S,10S,11S)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-en-1-yl]-N-methylformamide > 6.18 > 7.542038328000002 > -6.34 > 0 > 0 > 2 > 0 > -3.2651212815270854 > 154.59 > 271.12630000000007 > 18 > 0 > 4.36e-04 g/l > biotin > 0 > DB04774 > experimental > Reidispongiolide A $$$$