LMST01010219 LIPID_MAPS_STRUCTURE_DATABASE 85 91 0 0 0 999 V2000 18.1190 13.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1192 13.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9563 12.5197 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.2400 9.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2346 11.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3868 11.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3955 10.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0916 11.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0880 10.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7837 10.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7870 11.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9409 11.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2374 10.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0605 12.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9305 12.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7739 13.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9423 13.4866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6003 12.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4300 12.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2563 12.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0870 9.1522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2563 11.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5528 9.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5528 8.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3955 8.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2400 8.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7155 10.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8782 9.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8782 8.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7155 8.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5528 10.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0411 8.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7764 11.9433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1841 12.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3955 9.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0774 8.1525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5528 7.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4334 13.9657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7516 14.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9434 15.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.4428 13.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1352 14.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4440 13.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0299 12.6843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7534 12.0469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0234 12.0469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8882 12.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6184 13.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2539 14.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7534 14.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2528 14.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8882 13.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0232 14.0448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4834 14.0448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4811 14.0448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4789 14.0448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4824 15.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4824 13.0459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4800 15.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4800 13.0459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4824 14.0448 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 31.4800 14.0448 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 33.1852 14.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8567 12.6843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8580 11.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8556 11.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8567 11.6853 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 33.8567 10.6865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.7015 14.7511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4440 14.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1078 15.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3088 14.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4440 13.0838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.1013 15.5592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.1739 14.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3089 12.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.1739 13.0840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.0389 14.5823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1572 12.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2912 12.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4252 12.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5592 12.0461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6931 12.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8271 12.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4249 13.5463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 8 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 8 1 0 0 0 0 9 10 1 0 0 0 0 4 13 1 1 0 0 0 8 14 1 1 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 9 21 1 6 0 0 0 20 22 1 0 0 0 0 7 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 4 1 0 0 0 0 23 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 24 1 0 0 0 0 23 31 1 1 0 0 0 29 32 1 6 0 0 0 12 33 1 6 0 0 0 15 34 1 6 0 0 0 7 35 1 6 0 0 0 20 2 1 0 0 0 0 26 36 1 6 0 0 0 24 37 1 1 0 0 0 19 38 2 0 0 0 0 39 69 1 1 0 0 40 39 1 0 0 0 41 39 1 0 0 0 42 40 1 0 0 0 43 41 1 0 0 0 41 44 1 6 0 0 42 63 1 1 0 0 43 42 1 0 0 0 43 64 1 6 0 0 47 45 2 0 0 0 47 46 1 0 0 0 47 52 1 0 0 0 50 48 1 0 0 0 48 54 1 0 0 0 50 49 1 0 0 0 52 50 1 0 0 0 50 51 1 0 0 0 52 53 1 6 0 0 54 61 1 0 0 0 61 55 1 0 0 0 55 62 1 0 0 0 62 56 1 0 0 0 63 56 1 0 0 0 61 57 2 0 0 0 61 58 1 0 0 0 62 59 2 0 0 0 62 60 1 0 0 0 64 67 1 0 0 0 67 65 1 0 0 0 67 66 1 0 0 0 67 68 2 0 0 0 70 69 1 0 0 0 71 69 1 0 0 0 72 70 2 0 0 0 73 70 1 0 0 0 74 71 2 0 0 0 75 72 1 0 0 0 74 72 1 0 0 0 76 73 2 0 0 0 77 75 2 0 0 0 78 75 1 0 0 0 77 76 1 0 0 0 46 79 1 0 0 0 79 80 1 0 0 0 80 81 1 0 0 0 81 82 1 0 0 0 82 83 1 0 0 0 83 84 1 0 0 0 81 85 2 0 0 0 84 3 1 0 0 0 M END > LMST01010219 > > 3a,7a-Dihydroxy-5b-24-oxocholestanoyl-CoA > C48H78N7O20P3S > 1197.42 > Sterol Lipids [ST] > Sterols [ST01] > Cholesterol and derivatives [ST0101] > - > > QWTJBRPOHKIMDT-MVFHLHSISA-N > InChI=1S/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26?,27+,28-,29-,30+,31+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 > O=C(C(C)C(=O)CC[C@](C)([H])[C@]1([H])[C@]2(C)[C@@]([H])(CC1)[C@@]1([C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])CC2)[H])SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O1)N1C=NC2C(N)=NC=NC1=2)=O > - > HMDB06896 > 28533 > - > - > - > 44263314 > - > - > - > - > - > - > - $$$$