Marvin 06211310242D 85 85 0 0 0 0 999 V2000 13.9120 -23.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6265 -23.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3409 -23.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0554 -23.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7699 -23.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4843 -23.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1987 -23.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9131 -23.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6276 -23.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3420 -23.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0564 -23.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0564 -22.6662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7709 -23.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4852 -23.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1998 -23.9036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4852 -22.6662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7709 -24.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0564 -25.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3420 -24.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6276 -25.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9131 -24.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1987 -25.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4843 -24.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7699 -25.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0554 -24.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3409 -25.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6265 -24.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9120 -25.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1976 -23.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4831 -23.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7686 -23.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0542 -23.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0542 -22.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7686 -22.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4831 -22.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1976 -22.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9120 -22.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6265 -22.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3410 -22.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0555 -22.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7699 -22.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4845 -22.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1989 -22.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9134 -22.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9133 -21.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1989 -20.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4843 -21.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7699 -20.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0554 -21.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3409 -20.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6264 -21.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9120 -20.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1975 -21.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9120 -19.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4830 -20.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7685 -21.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0540 -20.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3396 -21.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6251 -20.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9106 -21.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -20.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4816 -21.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7672 -20.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7673 -19.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4818 -19.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1963 -19.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9108 -19.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6252 -19.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3398 -19.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1976 -24.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4831 -25.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7686 -24.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0542 -25.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3397 -24.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6252 -25.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9107 -24.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -25.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4818 -24.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7673 -25.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0542 -21.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1965 -21.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0527 -21.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3382 -20.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3384 -19.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0529 -19.4368 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 1 0 0 0 0 10 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 14 16 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 0 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 1 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 13 17 1 0 0 0 0 1 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 34 35 1 0 0 0 0 32 33 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 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 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 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 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 52 54 2 0 0 0 0 53 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 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 28 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 80 34 1 0 0 0 0 33 34 1 0 0 0 0 33 80 1 0 0 0 0 53 81 1 0 0 0 0 63 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 64 1 0 0 0 0 M END > CHEBI:74248 > keto-meromycolic acid > A mycolic acid produced by Mycobacterium tuberculosis, the structure of which is tetracosanoic acid substituted at the α-carbon by a C55 chain which incorporates a hydroxy group at C-1, a cyclopropyl ring fused onto the C-16‒C-17 bond, an oxo group at C-35 and a methyl group at C-36. > 3 > ketomeromycolic acid; keto meromycolic acid > 2-{1-hydroxy-15-[2-(19-methyl-18-oxooctatriacontyl)cyclopropyl]pentadecyl}tetracosanoic acid > C81H158O4 > 1196.11880 > 1195.21601 > 0 > CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCCC)C(O)=O > InChI=1S/C81H158O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-26-30-34-41-47-53-59-65-71-78(81(84)85)80(83)73-67-61-55-49-43-37-36-40-46-52-58-64-70-77-74-76(77)69-63-57-51-45-39-33-29-27-31-35-42-48-54-60-66-72-79(82)75(3)68-62-56-50-44-38-32-28-25-21-19-17-15-13-11-9-7-5-2/h75-78,80,83H,4-74H2,1-3H3,(H,84,85) > UABNIVVXQNTSRT-UHFFFAOYSA-N > 23727893 $$$$