LMST04030214 LIPID_MAPS_STRUCTURE_DATABASE 40 43 0 0 0 0 0 0 0 0999 V2000 8.8016 6.5015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0758 6.9186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5333 7.7683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5304 6.9263 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9875 6.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2634 8.1891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5333 8.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2542 9.0076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9793 9.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1126 9.0009 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5304 6.2672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1126 8.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3517 6.5015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0758 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8016 5.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6321 6.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 6.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8355 8.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6130 9.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0758 6.2643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 5.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1930 5.2554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6892 9.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3837 7.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6321 5.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4023 9.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3517 5.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 7.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7971 8.1845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8016 7.3352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9905 7.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2542 9.8412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8253 9.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8253 10.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5474 8.9922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7971 9.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2075 9.6078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1425 9.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5802 9.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5802 8.5467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 4 1 0 0 0 0 3 29 1 0 0 0 0 29 28 1 0 0 0 0 2 28 1 0 0 0 0 4 3 1 0 0 0 0 5 31 1 0 0 0 0 6 31 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 1 30 1 1 0 0 0 3 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 1 0 0 0 9 23 1 0 0 0 0 23 26 1 0 0 0 0 26 10 1 0 0 0 0 10 33 1 0 0 0 0 4 11 1 6 0 0 0 10 12 1 1 0 0 0 13 2 1 0 0 0 0 27 13 1 0 0 0 0 27 14 1 0 0 0 0 14 15 1 0 0 0 0 1 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 21 1 0 0 0 0 21 25 1 0 0 0 0 27 25 2 0 0 0 0 13 24 1 1 0 0 0 6 18 1 6 0 0 0 8 19 1 0 0 0 0 2 20 1 6 0 0 0 21 22 2 0 0 0 0 29 36 1 1 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 36 37 1 0 0 0 0 37 39 1 0 0 0 0 39 38 1 0 0 0 0 39 40 2 0 0 0 0 M END > LMST04030214 > > (25S)-3-oxo-12beta-acetoxy-cholest-1,4-dien-26-oic acid > C30H44O5 > 484.32 > Sterol Lipids [ST] > Bile acids and derivatives [ST04] > C27 bile acids, alcohols, and derivatives [ST0403] > - > > HTRZGRPKCAYFKM-IDLGMLDDSA-N > InChI=1S/C30H44O5/c1-18(7-6-8-19(2)28(33)34)25-11-12-26-24-10-9-21-15-23(32)13-14-29(21,4)27(24)16-22(30(25,26)5)17-35-20(3)31/h13-15,18-19,22,24-27H,6-12,16-17H2,1-5H3,(H,33,34)/t18-,19+,22+,24+,25-,26+,27+,29+,30-/m1/s1 > [C@]12(CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])C[C@@H](COC(=O)C)[C@]1(C)[C@@]([H])([C@@](C)([H])CCC[C@H](C)C(O)=O)CC[C@@]21[H])[H] > - > - > 168740 > ST 30:5;O5 > - > - > 52931548 > - > - > - > - > - > 361171 > 21152619 $$$$