Ketcher 10061512072D 1 1.00000 0.00000 0 79 80 0 0 0 999 V2000 13.5874 -19.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7214 -20.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8553 -19.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9894 -20.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -19.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2574 -20.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -19.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -20.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6593 -19.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5874 -18.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7214 -18.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8553 -18.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9894 -18.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -18.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2574 -18.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -18.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -18.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -21.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -21.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -21.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3912 -21.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -21.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1232 -21.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9894 -21.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8552 -21.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7214 -21.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5874 -21.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4534 -21.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6593 -18.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -20.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9271 -20.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3196 -21.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3196 -22.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1857 -22.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5874 -22.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4534 -23.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7212 -23.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8553 -22.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 -23.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2571 -23.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1232 -22.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2571 -24.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1232 -24.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9892 -24.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8552 -24.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7212 -24.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5873 -24.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4531 -24.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3192 -24.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1852 -24.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1852 -23.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0513 -24.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9172 -24.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7833 -24.5296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9172 -23.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0513 -25.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1852 -26.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3192 -25.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4533 -26.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5871 -25.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7210 -26.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8552 -25.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9892 -26.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1231 -25.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2570 -26.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -25.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 -26.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4533 -27.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5871 -27.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7210 -27.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8552 -27.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9892 -27.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1231 -27.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2570 -27.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -27.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 -27.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3192 -27.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1853 -27.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0513 -27.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 1 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 30 31 1 0 0 0 30 9 1 0 0 0 32 33 1 0 0 0 33 36 1 0 0 0 32 34 1 0 0 0 34 33 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 40 41 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 40 42 1 0 0 0 48 49 1 0 0 0 41 39 1 0 0 0 32 28 1 0 0 0 50 51 1 1 0 0 50 52 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 53 55 2 0 0 0 49 50 1 0 0 0 56 57 1 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 59 60 1 0 0 0 60 61 1 0 0 0 61 62 1 0 0 0 62 63 1 0 0 0 63 64 1 0 0 0 64 65 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 68 69 1 0 0 0 69 70 1 0 0 0 70 71 1 0 0 0 71 72 1 0 0 0 72 73 1 0 0 0 73 74 1 0 0 0 74 75 1 0 0 0 75 76 1 0 0 0 67 76 1 0 0 0 52 56 1 6 0 0 68 77 1 0 0 0 77 78 1 0 0 0 78 79 1 0 0 0 M CHG 1 54 -1 M END > CHEBI:87921 > 2R-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoate > A C76 α-mycolate having a C50 meromycolic chain and a saturated C26 α-branch. It is produced by Mycobacterium tuberculosis H37Ra. > 3 > C76 alpha-mycolate (C50/C26); 2R-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoate > 2R-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoate > C76H147O3 > 1108.981 > 1108.13557 > -1 > C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC > InChI=1S/C76H148O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-32-36-40-48-54-60-66-74(76(78)79)75(77)67-61-55-49-41-37-33-29-31-35-39-45-51-57-63-71-69-73(71)65-59-53-47-43-42-46-52-58-64-72-68-70(72)62-56-50-44-38-34-30-27-20-18-16-14-12-10-8-6-4-2/h70-75,77H,3-69H2,1-2H3,(H,78,79)/p-1/t70?,71?,72?,73?,74-,75-/m1/s1 > BCYWCCTUDCPBSD-IEAGMYRTSA-M > 97292 $$$$