1245651 Ketcher 12212314332D 1 1.00000 0.00000 0 49 54 0 0 0 999 V2000 11.7899 8.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7840 11.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8819 10.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8708 9.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7164 10.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7126 9.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5577 9.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5612 10.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6406 11.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7869 9.9788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7577 11.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6443 12.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5473 12.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6420 13.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4463 12.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3492 12.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7114 8.4359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9538 8.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9538 7.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8708 7.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7899 7.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0427 9.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1318 8.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1318 7.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0427 7.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9538 9.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2206 7.3558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7008 7.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3492 13.6734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2602 12.0953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9538 6.8217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5024 11.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8726 12.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8708 8.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1890 12.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1179 12.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1179 11.0228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0467 12.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8708 6.2731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1971 13.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7352 13.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8081 13.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4519 13.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0957 13.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0957 14.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4519 14.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8081 14.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2717 14.8737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7352 14.3372 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 1 0 0 0 42 43 1 0 0 0 43 44 2 0 0 0 44 45 1 0 0 0 45 46 2 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 41 2 0 0 0 42 47 2 0 0 0 M END > LMISST0506A164 > Trp-betaMCA > N-(3alpha,6beta,7beta-trihydroxy-5beta-cholan-24-oyl)-tryptophan > C35H50N2O6 > 594.37 > Sterol Lipids [ST] > Steroid conjugates [ST05] > Amino acid conjugates [ST0506] > - > > - > - > - > - > - > - > - > - > - > - > - > - > Active (generated by computational methods) > - $$$$