LMST01130043 LIPID_MAPS_STRUCTURE_DATABASE 45 50 0 0 0 999 V2000 8.2829 8.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3555 8.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3555 7.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2829 6.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2103 7.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1379 6.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0655 7.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0655 8.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1379 8.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2103 8.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1379 9.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0655 10.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9928 9.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9928 8.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8479 8.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8479 9.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9205 10.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9928 10.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2103 8.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9205 11.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5210 10.6791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6921 6.7362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0655 9.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1176 7.8248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9928 7.8948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2103 6.3222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7199 11.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7199 12.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9205 13.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1213 12.5735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1213 11.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9205 13.7402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6633 4.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6305 4.9978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 6.7624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1736 7.6274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6780 6.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1636 5.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1447 5.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 6.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 7.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6599 8.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3442 9.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1671 9.3773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7140 10.2966 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 3 22 1 1 0 0 8 23 1 1 0 0 9 24 1 6 0 0 14 25 1 1 0 0 5 26 1 1 0 0 20 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 20 2 0 0 0 29 32 2 0 0 0 41 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 41 42 1 1 0 0 37 22 1 1 0 0 38 33 1 6 0 0 39 34 1 1 0 0 40 35 1 6 0 0 19 43 2 0 0 0 42 44 1 0 0 0 16 45 1 1 0 0 M END > LMST01130043 > > 3-O(beta-D-glucopyranosyl)-3beta,5beta,14beta,16beta-tetrahydroxy-19-oxo-bufa-20,22-dienolide > C30H42O12 > 594.27 > Sterol Lipids [ST] > Sterols [ST01] > Bufanolides and derivatives [ST0113] > - > > LJMMDGJVOPWTGH-KYHHGZFYSA-N > InChI=1S/C30H42O12/c1-27-7-5-17-18(30(27,39)11-19(33)22(27)15-2-3-21(34)40-13-15)6-9-29(38)10-16(4-8-28(17,29)14-32)41-26-25(37)24(36)23(35)20(12-31)42-26/h2-3,13-14,16-20,22-26,31,33,35-39H,4-12H2,1H3/t16-,17-,18+,19-,20+,22-,23+,24-,25+,26+,27+,28-,29-,30-/m0/s1 > C1[C@]2(C=O)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)[C@@H](O)C[C@]4(O)[C@]3([H])CC[C@]2(O)C[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C1 > - > - > - > ST 24:5;O7;Hex > - > - > 14888414 > - > - > - > - > - > 171890 > 32480062 $$$$