Mrv0541 03231511142D 112124 0 0 0 0 999 V2000 5.9605 -7.6683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9605 -8.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 -7.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 -9.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5314 -7.6683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8169 -7.2558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1024 -7.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8169 -9.3035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1024 -8.8910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2458 -10.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5313 -10.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8169 -10.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6750 -9.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6749 -10.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9603 -10.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5312 -11.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -11.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1024 -10.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1024 -11.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9601 -11.3662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 -11.7786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2455 -12.6036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5310 -13.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9600 -13.0162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5309 -13.8410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9598 -13.8412 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2453 -14.2536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6765 -12.5943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6760 -14.2444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2443 -15.0790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 -14.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0975 -13.8457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3830 -11.7787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3830 -7.2657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 -6.4307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6750 -7.2558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3895 -7.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3894 -8.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1039 -7.2560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8184 -7.6686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5328 -7.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2471 -7.6688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5326 -8.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2470 -8.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5303 -6.4307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9615 -7.2566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6758 -7.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9612 -8.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6756 -8.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3932 -7.2558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3932 -5.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1088 -5.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8145 -5.8343 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6775 -5.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9612 -5.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6811 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2485 -5.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9686 -4.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2522 -4.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3956 -5.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8245 -5.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3980 -4.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8269 -4.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1137 -4.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5284 -5.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5272 -4.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2435 -5.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 -4.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9573 -5.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9562 -4.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6674 -4.1742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5403 -4.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9717 -3.3491 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 -3.3591 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.5326 -9.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9611 -9.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2468 -10.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8146 -10.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6775 -10.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3932 -9.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3981 -8.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1053 -10.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1151 -8.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8221 -9.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8271 -8.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1089 -10.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8346 -8.0908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8346 -7.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5503 -6.8482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1189 -6.8582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9797 -7.8423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5503 -8.5083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1023 -5.4218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 -4.5932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8258 -4.1859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 -4.1754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8318 -3.3609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4029 -3.3504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1204 -2.9432 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6830 -4.5856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 -5.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9786 -5.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4038 -5.8153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 -2.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1228 -2.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5507 -2.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5482 -2.1286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2256 -8.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0506 -8.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8075 -7.8715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5337 -9.7161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1123 -3.3641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 6 0 0 0 9 7 1 0 0 0 0 9 8 1 0 0 0 0 12 8 1 0 0 0 0 4 2 2 0 0 0 0 14 13 2 0 0 0 0 10 4 1 0 0 0 0 15 14 1 0 0 0 0 15 10 2 0 0 0 0 12 11 2 0 0 0 0 17 16 2 0 0 0 0 18 12 1 0 0 0 0 19 17 1 0 0 0 0 19 18 2 0 0 0 0 11 10 1 0 0 0 0 20 15 1 0 0 0 0 16 11 1 0 0 0 0 21 16 1 0 0 0 0 23 22 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 27 26 1 0 0 0 0 22 21 1 6 0 0 0 24 28 1 1 0 0 0 26 29 1 1 0 0 0 27 30 1 6 0 0 0 25 31 1 1 0 0 0 31 32 1 0 0 0 0 19 33 1 0 0 0 0 7 34 2 0 0 0 0 3 35 2 0 0 0 0 1 36 1 6 0 0 0 2 1 1 0 0 0 0 37 36 1 0 0 0 0 13 2 1 0 0 0 0 38 37 2 0 0 0 0 39 37 1 0 0 0 0 39 40 1 1 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 41 45 2 0 0 0 0 42 46 1 1 0 0 0 44 42 1 0 0 0 0 47 46 1 0 0 0 0 49 47 2 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 39 52 1 0 0 0 0 6 53 1 0 0 0 0 51 54 1 0 0 0 0 55 54 1 0 0 0 0 56 54 2 0 0 0 0 57 55 2 0 0 0 0 58 56 1 0 0 0 0 59 57 1 0 0 0 0 59 58 2 0 0 0 0 60 52 1 0 0 0 0 61 52 2 0 0 0 0 62 60 2 0 0 0 0 63 61 1 0 0 0 0 64 62 1 0 0 0 0 64 63 2 0 0 0 0 66 65 1 0 0 0 0 67 65 2 0 0 0 0 68 66 2 0 0 0 0 69 67 1 0 0 0 0 70 68 1 0 0 0 0 70 69 2 0 0 0 0 53 65 1 0 0 0 0 70 71 1 0 0 0 0 62 71 1 0 0 0 0 63 72 1 0 0 0 0 59 72 1 0 0 0 0 58 73 1 0 0 0 0 68 74 1 0 0 0 0 43 44 1 0 0 0 0 48 44 2 0 0 0 0 75 43 2 0 0 0 0 76 48 1 0 0 0 0 77 75 1 0 0 0 0 77 76 2 0 0 0 0 75 78 1 0 0 0 0 76 79 1 0 0 0 0 79 80 1 0 0 0 0 81 80 1 0 0 0 0 82 80 2 0 0 0 0 83 81 2 0 0 0 0 84 82 1 0 0 0 0 85 83 1 0 0 0 0 85 84 2 0 0 0 0 82 86 1 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 50 90 1 1 0 0 0 50 91 1 6 0 0 0 83 87 1 0 0 0 0 87 92 1 6 0 0 0 53 93 1 6 0 0 0 94 93 1 1 0 0 0 95 94 1 0 0 0 0 96 94 1 0 0 0 0 97 95 1 0 0 0 0 98 96 1 0 0 0 0 99 97 1 0 0 0 0 99 98 1 0 0 0 0 96100 1 6 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 101103 2 0 0 0 0 98104 1 1 0 0 0 99105 1 6 0 0 0 97106 1 1 0 0 0 106107 1 0 0 0 0 8108 1 0 0 0 0 108109 1 0 0 0 0 108110 2 0 0 0 0 8111 1 1 0 0 0 64112 1 0 0 0 0 M END > CHEBI:34999 > teicoplanin A3-1 > A glycopeptide consisting of a macropolycyclic heptapeptide in which a phenolic hydroxy group has been converted to its α-D-mannoside while a secondary alcohol group has been converted to the corresponding 2-acetamido-2-deoxy-β-D-glucoside. > 3 > Teicoplanin A3-1; 34-O-[2-(acetamido)-2-deoxy-beta-D-glucopyranosyl]-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-42-O-alpha-D-mannopyranosylristomycin A aglycone; 34-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-42-O-alpha-D-mannopyranosylristomycin A aglycone > C72H68Cl2N8O28 > 1564.25300 > 1562.35201 > 0 > CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(Oc6cc3cc(Oc3ccc1cc3Cl)c6O)c(Cl)c5)NC(=O)[C@H](N)c1ccc(O)c(Oc3cc(O)cc4c3)c1)c1ccc(O)c(c1)-c1c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc1[C@H](NC2=O)C(O)=O > InChI=1S/C72H68Cl2N8O28/c1-24(85)76-55-60(93)58(91)47(22-83)108-71(55)110-63-28-5-9-42(37(74)15-28)106-46-18-30-17-45(57(46)90)105-41-8-2-25(10-36(41)73)11-38-64(96)78-52(29-12-31(86)19-33(13-29)104-43-16-26(3-7-40(43)89)50(75)65(97)77-38)67(99)80-53(30)68(100)79-51-27-4-6-39(88)34(14-27)49-35(54(70(102)103)81-69(101)56(63)82-66(51)98)20-32(87)21-44(49)107-72-62(95)61(94)59(92)48(23-84)109-72/h2-10,12-21,38,47-48,50-56,58-63,71-72,83-84,86-95H,11,22-23,75H2,1H3,(H,76,85)(H,77,97)(H,78,96)(H,79,100)(H,80,99)(H,81,101)(H,82,98)(H,102,103)/t38-,47-,48-,50-,51-,52+,53-,54+,55-,56+,58-,59-,60-,61+,62+,63-,71+,72+/m1/s1 > SUFIXUDUKRJOBH-JSMFNTJWSA-N > 93616-27-4 > 6267420 > 93616-27-4 > C13613 > 1416858 $$$$