Ketcher 10061513312D 1 1.00000 0.00000 0 81 82 0 1 0 999 V2000 6.5468 -3.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 -3.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2789 -3.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1448 -3.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0108 -3.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8768 -3.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7430 -3.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6088 -3.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4750 -3.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3411 -3.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2070 -3.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0732 -3.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0732 -4.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9393 -4.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3411 -4.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2070 -5.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4749 -5.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6089 -4.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6088 -6.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4749 -6.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3410 -6.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2068 -6.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0729 -6.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9388 -6.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9388 -5.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8049 -6.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6709 -6.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5368 -6.9105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6709 -5.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8049 -7.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9388 -8.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0729 -7.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2069 -8.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3407 -7.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4747 -8.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6088 -7.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7427 -8.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8767 -7.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0106 -8.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1447 -7.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2786 -8.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2069 -9.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3407 -9.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4747 -9.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6088 -9.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7427 -9.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8767 -9.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0106 -9.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1447 -9.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2786 -9.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0729 -9.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2786 -5.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1447 -4.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2786 -6.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1447 -6.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7427 -5.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8768 -4.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7427 -6.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8767 -6.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0108 -5.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0106 -6.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3411 -1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4750 -2.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6089 -1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7430 -2.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8769 -1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0111 -2.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1450 -1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2789 -2.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4129 -1.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3411 -0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4750 -0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6089 -0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7430 -0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8769 -0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0111 -0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1450 -0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2789 -0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4129 -0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 -2.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 -2.9110 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 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 16 1 0 0 0 12 14 1 0 0 0 14 13 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 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 12 11 1 0 0 0 24 25 1 1 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 23 24 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 40 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 48 49 1 0 0 0 49 50 1 0 0 0 41 50 1 0 0 0 26 30 1 6 0 0 42 51 1 0 0 0 52 53 1 0 0 0 54 55 1 0 0 0 52 54 1 0 0 0 18 56 1 0 0 0 56 57 1 0 0 0 19 58 1 0 0 0 58 59 1 0 0 0 57 60 1 0 0 0 59 61 1 0 0 0 53 60 1 0 0 0 55 61 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 67 68 1 0 0 0 68 69 1 0 0 0 69 70 1 0 0 0 62 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 76 77 1 0 0 0 77 78 1 0 0 0 78 79 1 0 0 0 80 81 1 0 0 0 80 70 1 0 0 0 1 80 1 0 0 0 1 81 1 0 0 0 M END > CHEBI:88125 > (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoic acid > A C78 mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C24 α-branch. It is produced by Mycobacterium tuberculosis H37Ra. > 3 > C78 alpha-mycolic acid (l=17, m=10, n=19, p=21); C78 alpha-mycolic acid (C54/C24) > (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoic acid > C78H152O3 > 1138.043 > 1137.17415 > 0 > C1(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCC)C2)C(C1)CCCCCCCCCCCCCCCCCC > InChI=1S/C78H152O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-26-30-34-38-42-50-56-62-68-76(78(80)81)77(79)69-63-57-51-43-39-35-31-27-24-25-29-33-37-41-47-53-59-65-73-71-75(73)67-61-55-49-45-44-48-54-60-66-74-70-72(74)64-58-52-46-40-36-32-28-20-18-16-14-12-10-8-6-4-2/h72-77,79H,3-71H2,1-2H3,(H,80,81)/t72?,73?,74?,75?,76-,77-/m1/s1 > WDCBAOKMMCYNMG-VKIFZDACSA-N > 97292 $$$$