LMST05020031 LIPID_MAPS_STRUCTURE_DATABASE 45 48 0 0 0 999 V2000 12.9770 8.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9714 10.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1082 10.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1170 9.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8439 10.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8404 9.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5668 9.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5705 10.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7089 10.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9741 9.7996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8124 11.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6982 11.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5571 12.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7102 12.7688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3985 11.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2433 12.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0846 11.7827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9294 12.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8393 8.3555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2591 8.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2591 7.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1170 7.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9770 7.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4065 9.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5540 8.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5540 7.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4065 7.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2591 9.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7015 7.3451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5596 11.1975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9382 12.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1170 8.3313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2591 6.8453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9714 11.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2467 13.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7800 11.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8295 7.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6326 12.2634 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19.9365 12.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4852 12.7557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3287 11.5673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7170 7.3451 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7170 8.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7170 6.3606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7326 7.3451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 5 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 6 7 1 0 0 0 0 1 10 1 1 0 0 0 5 11 1 1 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 6 19 1 6 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 1 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 21 1 0 0 0 0 20 28 1 1 0 0 0 26 29 1 6 0 0 0 9 30 1 6 0 0 0 12 31 1 6 0 0 0 4 32 1 6 0 0 0 21 33 1 1 0 0 0 2 34 1 6 0 0 0 16 35 2 0 0 0 0 18 36 1 0 0 0 0 23 37 1 6 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 38 41 2 0 0 0 0 29 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 2 0 0 0 0 42 45 1 0 0 0 0 M END > LMST05020031 > Taurocholic acid 3-sulfate > N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)-taurine 3-sulfate > C26H45NO10S2 > 595.25 > Sterol Lipids [ST] > Steroid conjugates [ST05] > Sulfates [ST0502] > - > Taurocholate 3-sulfate > LKTXOQJJFLAZRW-HZAMXZRMSA-N > InChI=1S/C26H45NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(37-39(34,35)36)12-16(25)13-21(24)28/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 > [C@]12([C@H](O)C[C@]3([H])C[C@H](OS(O)(=O)=O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=O)NCCS(=O)(O)=O)CC[C@@]21[H])[H] > - > HMDB02581 > 166740 > - > - > - > 14454428 > - > Sterol Lipids [ST]; Sterol Lipids [ST] > Steroid conjugates [ST05]; Bile acids and derivatives [ST04] > Taurine conjugates [ST0504]; C24 bile acids, alcohols, and derivatives [ST0401] > -; - > - > - $$$$