CDK 1030232203 78 80 0 0 0 0 0 0 0 0999 V2000 6.5533 1.5051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3760 1.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5293 0.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4068 2.3912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8592 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6203 3.1881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5910 2.5142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3491 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1448 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0058 3.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0766 1.8691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2896 3.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9745 -1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3241 4.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5439 4.5428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8040 3.9272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4738 3.4051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5098 -1.8836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7039 -1.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2077 5.0328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8729 5.0228 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5007 -1.8010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9639 5.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9469 5.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0902 4.7619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1219 5.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3252 -1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3778 -2.6168 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2869 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7207 6.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7746 5.5161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3868 -2.6545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1358 -1.6785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6098 -2.9181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0228 -3.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5990 5.4852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7129 6.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8919 -1.3486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3959 5.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3946 6.8035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5557 -0.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3044 -2.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6972 6.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1253 4.8862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1169 -1.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0939 -0.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7506 4.3480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5900 5.5678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4794 0.4961 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6685 -0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2405 3.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2320 6.3111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4127 5.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6929 1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2922 0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4091 -0.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9549 4.0967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5704 2.9280 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7706 4.7628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8775 6.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5087 1.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7238 2.1175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3588 3.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9635 2.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7519 2.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3566 2.2921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1450 2.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3286 3.3396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7498 1.9742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 6 0 0 0 7 4 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 6 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 16 10 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 16 22 1 6 0 0 0 23 16 1 0 0 0 0 24 20 1 1 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 6 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 31 24 1 0 0 0 0 25 32 1 0 0 0 0 26 33 2 0 0 0 0 34 26 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 31 37 1 1 0 0 0 31 38 1 0 0 0 0 32 39 1 0 0 0 0 34 40 1 0 0 0 0 34 41 1 1 0 0 0 42 36 1 0 0 0 0 39 43 1 0 0 0 0 40 44 1 0 0 0 0 41 45 1 0 0 0 0 42 46 1 0 0 0 0 42 47 1 1 0 0 0 43 48 1 0 0 0 0 44 49 2 0 0 0 0 50 44 1 0 0 0 0 46 51 2 0 0 0 0 46 52 1 0 0 0 0 48 53 1 0 0 0 0 50 54 1 1 0 0 0 55 50 1 0 0 0 0 56 52 1 6 0 0 0 52 57 1 0 0 0 0 53 58 1 0 0 0 0 54 59 1 0 0 0 0 55 60 1 1 0 0 0 55 61 1 0 0 0 0 56 62 1 0 0 0 0 56 63 1 0 0 0 0 57 64 1 0 0 0 0 58 65 1 0 0 0 0 59 66 2 0 0 0 0 67 59 1 0 0 0 0 61 68 2 0 0 0 0 61 69 1 0 0 0 0 62 70 2 0 0 0 0 62 71 1 0 0 0 0 67 72 1 6 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 2 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 27 29 1 0 0 0 0 63 64 1 0 0 0 0 67 71 1 0 0 0 0 M END > CHEBI:226873 > Plusbacin B1 > 2 > (2R)-2-[(3R,6R,9S,12S,18R,21R,28S,31S,32R)-28-[(S)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-32-hydroxy-21-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid > C48H79N11O19 > 1114.218 > 1113.55537 > 0 > O=C1OC(CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2[C@H](C(=O)N[C@H](C(N[C@@H](C(N[C@@H](C(N3[C@H](C(N[C@H]1[C@H](O)C(=O)O)=O)[C@H](O)CC3)=O)CO)=O)[C@@H](O)C(=O)O)=O)CCCN=C(N)N)CCC2)C)[C@H](O)C)CCCCCCCCCCC > InChI=1S/C48H79N11O19/c1-4-5-6-7-8-9-10-11-12-15-26-22-31(63)55-32(25(3)61)40(68)52-24(2)43(71)58-20-14-17-29(58)39(67)53-27(16-13-19-51-48(49)50)38(66)56-33(36(64)45(73)74)41(69)54-28(23-60)44(72)59-21-18-30(62)35(59)42(70)57-34(47(77)78-26)37(65)46(75)76/h24-30,32-37,60-62,64-65H,4-23H2,1-3H3,(H,52,68)(H,53,67)(H,54,69)(H,55,63)(H,56,66)(H,57,70)(H,73,74)(H,75,76)(H4,49,50,51)/t24-,25-,26?,27+,28-,29+,30-,32-,33-,34+,35+,36-,37+/m1/s1 > PEBYLDKPVXXCJK-PNGFAOCKSA-N $$$$