Thiopeptin Ba.cdx Mrv0541 05061305182D 113122 0 0 0 0 999 V2000 6.5181 -3.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4860 -4.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1839 -4.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9139 -4.1145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9460 -3.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2481 -2.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2119 -5.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6630 -4.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6910 -7.2159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9068 -6.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0246 -5.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5257 -5.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7493 -6.4544 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5736 -6.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8595 -5.7132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8805 -7.7093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0851 -8.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8340 -8.8373 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9345 -3.6143 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 -4.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7030 -4.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5199 -4.8140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2274 -5.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6549 -6.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9783 -5.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6403 -6.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2871 -6.0401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3554 -7.2931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9139 -8.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2014 -8.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6304 -8.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7207 -9.3780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5285 -9.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9374 -8.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3824 -8.2187 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1869 -10.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1378 -10.8903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7506 -10.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4752 -9.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6741 -10.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -10.2668 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8101 -9.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5519 -8.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7269 -8.9990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5975 -11.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4955 -10.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2707 -12.2217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9449 -4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9024 -6.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7089 -5.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4197 -6.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2596 -5.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2596 -4.9168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5260 -6.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4940 -4.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7284 -4.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7284 -5.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9628 -4.4577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1973 -4.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1973 -5.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4317 -4.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4317 -3.6327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6662 -4.9168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7533 -4.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3907 -3.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7873 -2.9859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4940 -3.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1688 -5.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5321 -1.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9771 -1.8757 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3860 -2.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1938 -2.4247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2841 -1.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7131 -1.6118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4296 -1.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4337 -0.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1420 -1.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8585 -1.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1379 -2.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5709 -1.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5668 -2.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2874 -1.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9998 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0007 -1.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0048 -0.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5462 -7.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5103 -8.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2062 -8.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9379 -8.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9738 -7.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2779 -6.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8503 -6.8970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1186 -7.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0827 -8.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7786 -8.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7427 -9.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0110 -9.7507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4386 -9.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4227 -6.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9950 -6.2183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4586 -6.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8526 -10.8467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -12.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4849 -8.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5546 -6.3854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7182 -5.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2915 -0.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3332 -3.6772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3267 -5.4848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9098 -7.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9879 -9.5818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1865 -6.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7786 -7.1131 0.0000 N 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 5 6 1 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 7 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 8 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 8 2 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 2 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 31 1 0 0 0 0 36 37 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 39 2 0 0 0 0 17 43 1 0 0 0 0 40 45 1 0 0 0 0 40 46 1 0 0 0 0 45 47 1 0 0 0 0 25 48 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 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 2 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 33 36 1 0 0 0 0 64 68 1 0 0 0 0 55 67 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 73 69 2 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 77 79 2 0 0 0 0 78 80 1 0 0 0 0 80 81 2 0 0 0 0 80 82 1 0 0 0 0 82 83 2 0 0 0 0 74 84 1 0 0 0 0 84 85 2 0 0 0 0 73 84 1 0 0 0 0 5 71 1 0 0 0 0 86 87 2 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 86 1 0 0 0 0 86 92 1 0 0 0 0 92 93 2 0 0 0 0 93 94 1 0 0 0 0 94 95 2 0 0 0 0 95 87 1 0 0 0 0 95 96 1 0 0 0 0 96 98 1 0 0 0 0 93 99 1 0 0 0 0 91100 1 0 0 0 0 99101 2 0 0 0 0 40102 1 0 0 0 0 45103 1 0 0 0 0 9 99 1 0 0 0 0 4 5 1 0 0 0 0 96 97 1 0 0 0 0 30104 1 0 0 0 0 23105 2 0 0 0 0 50106 1 0 0 0 0 82107 1 0 0 0 0 2108 1 0 0 0 0 65108 1 0 0 0 0 24109 1 0 0 0 0 23109 1 0 0 0 0 29110 1 0 0 0 0 38111 1 0 0 0 0 26110 1 0 0 0 0 36111 1 0 0 0 0 14112 1 0 0 0 0 16112 1 0 0 0 0 112 10 1 0 0 0 0 49113 1 0 0 0 0 90113 1 0 0 0 0 M END > CHEM024519 > chemdb > C\C=C1/NC(=O)C(NC(=O)C2=CSC(=N2)C23CCC(NC2C2=CSC(=N2)C(NC(=S)C2=CSC(=N2)C(NC(=O)C2CSC1=N2)C(C)(O)C(C)O)C(C)OC(=O)C1=NC2=C(C=CC(NC(C(C)C)C(=O)NC(C)C(=O)NC(=C)C(=O)NC(C)C(=O)N3)C2O)C(=C1)C(C)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(O)=O)C(C)O > InChI=1S/C71H84N18O18S6/c1-14-37-63-82-43(22-109-63)59(100)88-52(70(13,106)34(12)92)66-84-45(24-112-66)62(108)87-48-33(11)107-68(105)40-19-36(31(9)90)35-15-16-38(50(93)49(35)78-40)77-46(25(2)3)60(101)75-28(6)54(95)72-26(4)53(94)73-29(7)56(97)89-71(69-85-44(23-113-69)58(99)86-47(32(10)91)61(102)80-37)18-17-39(79-51(71)41-20-111-65(48)81-41)64-83-42(21-110-64)57(98)74-27(5)55(96)76-30(8)67(103)104/h14-16,19-21,23-25,28-29,31-34,38-39,43,46-48,50-52,77,79,90-93,106H,4-5,8,17-18,22H2,1-3,6-7,9-13H3,(H,72,95)(H,73,94)(H,74,98)(H,75,101)(H,76,96)(H,80,102)(H,86,99)(H,87,108)(H,88,100)(H,89,97)(H,103,104)/b37-14- > XLCGNZQPUQXSOY-ASKSIGGCSA-N > C71H84N18O18S6 > 1669.926 > 1668.453522114 > 25 > 168.12850903743376 > 0 > 18 > 0 > 0 > 2-[2-({2-[(11Z)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,60-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,28,38,41,44,47-octaoxo-37-(propan-2-yl)-23-sulfanylidene-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2²⁹,³².1²,⁵.1¹²,¹⁵.1¹⁹,²².1³¹,³⁵.1⁵⁴,⁵⁷.0¹,⁵³]tetrahexaconta-2(64),4,12(63),19(62),21,29,31,33,54,57,60-undecaen-51-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid > 2.08 > -3.214262316434198 > -5.33 > 1 > 10 > 0 > 10.890488322478395 > 2.608566154337171 > 7.0990959739640465 > 539.5499999999998 > 416.28930000000014 > 11 > 0 > 7.74e-03 g/l > 2-[2-({2-[(11Z)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,60-bis(1-hydroxyethyl)-37-isopropyl-26,40,46-trimethyl-43-methylidene-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2²⁹,³².1²,⁵.1¹²,¹⁵.1¹⁹,²².1³¹,³⁵.1⁵⁴,⁵⁷.0¹,⁵³]tetrahexaconta-2(64),4,12(63),19(62),21,29,31,33,54,57,60-undecaen-51-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid > 0 > Thiopeptin Ba > 70606-90-5 $$$$