Mrv1533005141521472D 103106 0 0 0 0 999 V2000 10.7171 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4367 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8657 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7235 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4380 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1525 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8670 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5814 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2959 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0104 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7248 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4393 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.8518 10.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.2643 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9788 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9788 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6933 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6933 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4077 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4077 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.1222 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.1222 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.8367 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.8367 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5511 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.3761 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9636 2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9636 1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6781 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6781 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.3926 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.3926 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.1071 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.1071 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8215 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8215 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.5360 -3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.5360 -4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.2505 -4.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.2505 -5.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.9649 -6.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.9649 -6.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6794 -7.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6794 -8.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3939 -8.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 3.3000 0.0000 O 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 12 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 16 17 1 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 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 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 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 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 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 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 69 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 58 60 1 0 0 0 0 45 47 1 0 0 0 0 27 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 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 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 83 88 1 0 0 0 0 88 89 1 0 0 0 0 87 90 1 0 0 0 0 86 91 1 0 0 0 0 85 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 93 98 1 0 0 0 0 97 99 1 0 0 0 0 99100 1 0 0 0 0 96101 1 0 0 0 0 95102 1 0 0 0 0 94103 1 0 0 0 0 M END > CHEM042435 > chemdb > CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O > InChI=1S/C90H172O13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-34-38-42-50-56-62-68-78(88(99)100-73-81-83(94)85(96)87(98)90(102-81)103-89-86(97)84(95)82(93)80(72-91)101-89)79(92)69-63-57-51-43-39-35-31-33-37-41-47-53-59-65-75-71-77(75)67-61-55-49-45-44-48-54-60-66-76-70-74(76)64-58-52-46-40-36-32-29-20-18-16-14-12-10-8-6-4-2/h74-87,89-98H,3-73H2,1-2H3 > HASPJLRXBAGTID-UHFFFAOYSA-N > C90H172O13 > 1462.353 > 1461.279795598 > 12 > 275 > 194.1151191463651 > 0 > 8 > 0 > 0 > (3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl 2-(1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl)octacosanoate > 9.40 > 27.090892735000004 > -7.31 > 1 > 4 > 0 > 12.42774519438257 > 11.905986631106929 > -2.931822510986575 > 215.82999999999998 > 424.86509999999976 > 77 > 0 > 7.16e-05 g/l > (3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl 2-(1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl)octacosanoate > 0 > trehalose-mono-mycolate $$$$