Marvin 01191112092D 57 60 0 0 1 0 999 V2000 18.5345 -5.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5345 -6.4884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.8183 -5.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8183 -6.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1020 -5.6698 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1020 -6.4884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3857 -5.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3857 -6.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7206 -6.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2508 -6.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2508 -7.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9159 -8.1256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.5345 -8.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9159 -8.9442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6322 -7.6651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.3485 -8.1256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.6322 -6.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5066 -9.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9159 -10.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6880 -9.6605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2787 -10.3768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2787 -8.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5113 -10.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5113 -8.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1020 -9.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6880 -11.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7671 -11.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5066 -11.0930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9485 -11.6558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7671 -12.6279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4834 -13.0372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0508 -13.0372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.4834 -13.8558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0508 -13.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7671 -14.2651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.7671 -15.0837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3346 -12.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2508 -14.2139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.2508 -15.0325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0694 -13.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9671 -15.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0694 -12.9348 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4043 -12.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7857 -12.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2461 -11.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0508 -15.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3485 -8.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0648 -7.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0648 -9.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0648 -10.1209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.7298 -8.9442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4322 -12.1674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2461 -10.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8833 -10.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5996 -10.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5996 -9.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1159 -12.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 2 10 1 1 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 5 7 1 6 0 0 0 6 8 1 1 0 0 0 9 8 1 0 0 0 0 11 10 2 0 0 0 0 12 11 1 0 0 0 0 13 11 1 0 0 0 0 12 14 1 6 0 0 0 15 12 1 0 0 0 0 18 14 1 0 0 0 0 16 15 1 0 0 0 0 15 17 1 6 0 0 0 47 16 1 0 0 0 0 16 48 1 1 0 0 0 19 18 2 0 0 0 0 20 18 1 1 0 0 0 21 20 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 26 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 25 24 1 0 0 0 0 27 26 1 0 0 0 0 28 26 2 0 0 0 0 29 27 2 0 0 0 0 30 27 1 0 0 0 0 31 30 1 0 0 0 0 32 30 1 0 0 0 0 30 52 1 1 0 0 0 33 31 1 6 0 0 0 34 32 1 0 0 0 0 32 37 1 1 0 0 0 35 33 1 0 0 0 0 38 33 1 0 0 0 0 35 34 1 0 0 0 0 35 36 1 1 0 0 0 46 36 1 0 0 0 0 38 39 1 6 0 0 0 40 38 1 0 0 0 0 41 39 1 0 0 0 0 42 40 1 0 0 0 0 42 43 1 1 0 0 0 44 42 1 0 0 0 0 45 44 1 0 0 0 0 53 45 2 0 0 0 0 57 45 1 0 0 0 0 49 47 1 0 0 0 0 50 49 1 0 0 0 0 51 49 2 0 0 0 0 53 50 1 0 0 0 0 50 54 1 6 0 0 0 55 54 1 0 0 0 0 56 55 2 0 0 0 0 M END > CHEBI:61049 > tacrolimus (anhydrous) > A macrolide lactam containing a 23-membered lactone ring, originally isolated from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis. > 3 > CHEBI:42555; CHEBI:4958 > tacrolimus anhydrous; tacrolimus; Tacrolimus; FK506; FK506; FK 506; 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN; (-)-FK 506 > (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone > tacrolimus > Prograf > C44H69NO12 > 804.01820 > 803.48198 > 0 > CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC)[C@H](C[C@H]2C)OC > InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1 > QJJXYPPXXYFBGM-LFZNUXCKSA-N > 104987-11-3 > 8821611 > 104987-11-3 > DB00864 > C01375 > D08556 > LMPK04000003 > FK5 $$$$