LMST01020139 LIPID_MAPS_STRUCTURE_DATABASE 52 56 0 0 0 999 V2000 5.5406 8.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 7.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 6.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5406 6.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4680 6.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 6.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3228 6.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3228 7.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 8.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4680 7.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 9.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3228 9.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2496 9.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2496 8.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1042 8.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1042 9.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1770 9.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2496 10.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4680 8.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1770 10.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7774 10.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3228 8.7581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3751 7.4826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2496 7.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4680 5.9803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9763 11.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9763 12.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1770 12.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3782 12.2302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3782 11.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1770 13.3965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5358 9.9504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3229 10.9822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7528 6.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8939 6.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8939 7.7653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 6.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 6.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2655 6.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6109 6.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4871 6.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 6.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2397 6.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1161 6.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9922 6.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8685 6.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7448 6.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6210 6.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4975 6.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3736 6.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2499 6.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1262 6.2593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 20 1 0 0 0 1 10 1 0 0 0 5 10 1 0 0 0 9 10 1 0 0 0 8 14 1 0 0 0 13 17 1 0 0 0 13 18 1 1 0 0 10 19 1 1 0 0 17 21 1 6 0 0 8 22 1 1 0 0 9 23 1 6 0 0 14 24 1 1 0 0 5 25 1 1 0 0 20 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 20 2 0 0 0 28 31 2 0 0 0 11 32 1 6 0 0 12 33 2 0 0 0 3 34 1 1 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 34 35 1 0 0 0 0 M END > LMST01020139 > 3-(16-Hydroxy-9Z-hexadecenoyl)-arenobufagin > 12-oxo-3beta,11alpha,14beta-trihydroxy-5beta-bufa-20,22-dienolide-3beta-yl-16-hydroxy-9Z-hexadecenoate > C40H60O8 > 668.43 > Sterol Lipids [ST] > Sterols [ST01] > Steryl esters [ST0102] > - > Arenobufagin-3-(16-hydroxy-9Z-hexadecenoic acid) ester; Arenobufagin-3-(16-hydroxy-9Z-hexadecenoate) > NKIPBUXRIYEWRD-AICHJQRTSA-N > InChI=1S/C40H60O8/c1-38-23-21-30(48-34(43)16-14-12-10-8-6-4-3-5-7-9-11-13-15-25-41)26-29(38)18-19-32-35(38)36(44)37(45)39(2)31(22-24-40(32,39)46)28-17-20-33(42)47-27-28/h3,5,17,20,27,29-32,35-36,41,44,46H,4,6-16,18-19,21-26H2,1-2H3/b5-3-/t29-,30+,31-,32-,35-,36+,38+,39+,40+/m1/s1 > C1[C@]2(C)[C@@]3([H])[C@H](O)C(=O)[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)CC[C@]4(O)[C@]3([H])CC[C@]2([H])C[C@@H](OC(CCCCCCC/C=C\CCCCCCO)=O)C1 > - > - > - > - > - > - > - > - > Sterol Lipids [ST] > Sterols [ST01] > Bufanolides and derivatives [ST0113] > - > 30331 > 39051843 $$$$