1245641 Ketcher 12212314322D 1 1.00000 0.00000 0 45 49 0 0 0 999 V2000 10.9747 8.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9692 10.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1295 9.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1191 8.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8371 9.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8336 8.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5511 8.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5544 9.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6975 10.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9719 9.2889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8756 10.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7009 11.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5415 11.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6988 12.2426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3783 11.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2188 11.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8325 7.8526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2656 8.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2656 7.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1191 6.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9747 7.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4175 8.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5696 8.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5696 7.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4175 6.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2656 9.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7214 6.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8227 6.8396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2188 12.7280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0668 11.2590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2656 6.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4997 10.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9826 11.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1191 7.7868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9314 11.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7961 11.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7961 10.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6606 11.7581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1191 5.8394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9389 12.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4398 12.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6383 12.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1202 13.7469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1377 13.7469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0376 14.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 1 6 1 0 0 0 5 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 5 1 0 0 0 6 7 1 0 0 0 1 10 1 1 0 0 5 11 1 1 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 1 0 0 13 15 1 0 0 0 15 16 1 0 0 0 6 17 1 6 0 0 4 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 1 1 0 0 0 18 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 19 1 0 0 0 18 26 1 1 0 0 24 27 1 6 0 0 21 28 1 1 0 0 16 29 2 0 0 0 16 30 1 0 0 0 19 31 1 1 0 0 9 32 1 6 0 0 12 33 1 6 0 0 4 34 1 6 0 0 30 35 1 0 0 0 35 36 1 1 0 0 36 37 2 0 0 0 36 38 1 0 0 0 20 39 1 1 0 0 35 40 1 0 0 0 40 41 1 0 0 0 41 42 2 0 0 0 41 43 1 0 0 0 42 44 1 0 0 0 43 45 2 0 0 0 44 45 1 0 0 0 M END > LMISST0506A154 > His-betaMCA > N-(3alpha,6beta,7beta-trihydroxy-5beta-cholan-24-oyl)-histidine > C30H47N3O6 > 545.35 > Sterol Lipids [ST] > Steroid conjugates [ST05] > Amino acid conjugates [ST0506] > - > > - > - > - > - > - > - > - > - > - > - > - > - > Active (generated by computational methods) > - $$$$