Marvin 02021112022D 61 63 0 0 0 0 999 V2000 2.8232 -13.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5377 -14.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2521 -13.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9666 -14.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6811 -13.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3955 -14.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1100 -13.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8245 -14.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5389 -13.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5389 -12.7828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2534 -14.0203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2534 -14.8453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9679 -13.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6824 -14.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3968 -13.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1113 -14.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8258 -13.6078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8258 -12.7828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1113 -12.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3968 -12.7828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1113 -11.5453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4439 -11.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6988 -10.2758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5238 -10.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7787 -11.0604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0087 -9.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6732 -8.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1581 -8.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9786 -8.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3141 -9.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8292 -9.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1648 -10.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5402 -14.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5402 -14.8453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2547 -13.6078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9692 -14.0203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.6837 -13.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3981 -14.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3981 -14.8453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1126 -13.6078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8271 -14.0203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.5087 -13.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2971 -13.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5985 -14.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1860 -15.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3702 -15.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1270 -16.1925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7654 -14.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9974 -15.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1087 -14.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1087 -14.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8232 -15.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5377 -14.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2521 -15.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9666 -14.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6811 -15.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3955 -14.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1100 -15.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8245 -14.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5389 -15.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9692 -14.8453 0.0000 C 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 1 0 0 0 0 4 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 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 6 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 21 19 1 6 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 17 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 41 40 1 1 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 41 48 1 0 0 0 0 48 49 2 0 0 0 0 1 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 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 36 61 1 1 0 0 0 M END > CHEBI:61168 > desferrimycobactin T > A cyclic hydroxamic acid secreted by Mycobacterium tuberculosis which is lipid-soluble and acts as a siderophore. > 3 > desferri-mycobactin T > (2R)-4-{[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino}-4-oxobutan-2-yl N(6)-hydroxy-N(2)-{[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}-N(6)-icosanoyl-L-lysinate > C46H75N5O10 > 858.11520 > 857.55139 > 0 > CCCCCCCCCCCCCCCCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@@H]1COC(=N1)c1ccccc1O)C(=O)O[C@H](C)CC(=O)N[C@H]1CCCCN(O)C1=O > InChI=1S/C46H75N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-42(54)50(58)31-24-23-28-38(48-43(55)39-34-60-44(49-39)36-26-20-21-29-40(36)52)46(57)61-35(2)33-41(53)47-37-27-22-25-32-51(59)45(37)56/h20-21,26,29,35,37-39,52,58-59H,3-19,22-25,27-28,30-34H2,1-2H3,(H,47,53)(H,48,55)/t35-,37+,38+,39+/m1/s1 > FLJNVPAGIYBTDU-XWINOZFQSA-N > 10419938 $$$$