LMST01130052 LIPID_MAPS_STRUCTURE_DATABASE 39 45 0 0 0 999 V2000 8.3488 8.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4945 8.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3488 6.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0571 6.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9113 7.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9113 8.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9113 10.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0571 9.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7036 8.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2832 9.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7036 11.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8493 11.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5576 11.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5576 12.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7036 10.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4009 10.7280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7656 9.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7656 10.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7656 8.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7656 7.8271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2029 7.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4945 7.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7391 7.6298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2029 8.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2029 9.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3488 9.7258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0571 8.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0571 7.7532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8493 12.4964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7036 12.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7036 13.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9113 9.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3378 8.8628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6704 8.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1794 7.5754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7944 8.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3489 10.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4946 11.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2030 11.2053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 22 1 0 0 0 22 3 1 0 0 0 3 21 1 0 0 0 27 24 1 0 0 0 24 21 1 0 0 0 21 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 19 1 0 0 0 27 6 1 0 0 0 8 27 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 19 9 1 0 0 0 17 19 1 0 0 0 15 17 1 0 0 0 15 10 1 0 0 0 9 10 1 0 0 0 15 11 1 0 0 0 12 11 2 0 0 0 11 13 1 0 0 0 30 29 1 0 0 0 30 14 1 0 0 0 29 12 1 0 0 0 13 14 2 0 0 0 15 16 1 6 0 0 17 18 1 1 0 0 19 20 1 1 0 0 22 23 1 1 0 0 24 25 1 1 0 0 25 26 1 0 0 0 27 28 1 6 0 0 30 31 2 0 0 0 6 32 1 1 0 0 1 33 1 1 0 0 23 34 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 21 35 1 1 0 0 34 36 1 1 0 0 26 37 1 0 0 0 37 38 1 0 0 0 37 39 2 0 0 0 M END > LMST01130052 > Melianthusigenin > (1beta,3beta,5beta)-1,3,5-[(1R)-ethylidynetris(oxy)]-14beta-hydroxy-19beta-acetoxy-bufa-20,22-dienolide > C28H36O8 > 500.24 > Sterol Lipids [ST] > Sterols [ST01] > Bufanolides and derivatives [ST0113] > - > > RRDZJCCZVWCHID-NSRWUMAOSA-N > InChI=1S/C28H36O8/c1-16(29)33-15-27-20-6-9-24(2)19(17-4-5-23(30)32-14-17)8-11-28(24,31)21(20)7-10-26(27)13-18-12-22(27)35-25(3,34-18)36-26/h4-5,14,18-22,31H,6-13,15H2,1-3H3/t18-,19+,20-,21+,22+,24+,25+,26-,27-,28-/m0/s1 > [C@H]12O[C@]3(C)O[C@@]4(CC[C@]5([H])[C@]([H])(CC[C@]6(C)[C@@]([H])(C7C=CC(=O)OC=7)CC[C@]56O)[C@@]14COC(=O)C)C[C@@H](O3)C2 > - > - > - > ST 28:7;O8 > - > - > 171120531 > - > - > - > - > - > 85230 > 32663024 $$$$