LMST01010461 LIPID_MAPS_STRUCTURE_DATABASE 79 85 0 0 0 999 V2000 -13.9363 9.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9424 11.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8947 11.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8848 10.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9800 11.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9839 10.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0796 10.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0756 11.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0260 11.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9394 10.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0148 12.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9851 9.0445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8313 9.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8313 8.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8848 7.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9363 8.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7716 10.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7121 9.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7121 8.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7716 7.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8313 10.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6524 7.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0876 12.1794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8848 9.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9767 7.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3606 19.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6206 20.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0780 18.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 19.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1633 18.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 18.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9109 14.9225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7030 15.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8794 16.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7030 16.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8794 17.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4636 17.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6716 18.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0872 19.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3367 20.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8794 19.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4220 20.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6716 19.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4637 19.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2951 19.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4656 19.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3638 19.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 20.4108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 18.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 20.4108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 18.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 19.4961 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 19.4961 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0106 20.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6255 18.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7109 17.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 17.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6255 17.3356 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6255 16.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2305 20.1430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9105 19.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6027 20.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7026 19.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9105 18.6162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5123 20.8831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4947 19.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7027 18.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4947 18.6163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2868 19.9883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2304 13.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1624 12.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0903 13.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0378 12.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8760 13.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3155 12.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2269 14.3687 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.3592 14.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4949 14.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6271 14.8596 0.0000 N 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 6 12 1 6 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 1 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 14 1 0 0 0 0 13 21 1 1 0 0 0 19 22 1 1 0 0 0 9 23 1 6 0 0 0 4 24 1 6 0 0 0 16 25 2 0 0 0 26 60 1 1 0 0 0 27 26 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 28 31 1 6 0 0 0 29 54 1 1 0 0 0 30 29 1 0 0 0 0 30 55 1 6 0 0 0 35 33 1 0 0 0 0 33 32 2 0 0 0 0 34 36 1 0 0 0 0 38 36 1 0 0 0 0 35 34 1 0 0 0 0 38 37 2 0 0 0 0 38 43 1 0 0 0 0 43 41 1 0 0 0 0 41 39 1 0 0 0 0 39 45 1 0 0 0 0 41 40 1 0 0 0 0 41 42 1 0 0 0 0 43 44 1 6 0 0 0 45 52 1 0 0 0 0 52 46 1 0 0 0 0 46 53 1 0 0 0 0 53 47 1 0 0 0 0 52 48 2 0 0 0 0 52 49 1 0 0 0 0 53 50 2 0 0 0 0 53 51 1 0 0 0 0 54 47 1 0 0 0 0 55 58 1 0 0 0 0 58 56 1 0 0 0 0 58 57 1 0 0 0 0 58 59 2 0 0 0 0 61 60 1 0 0 0 0 62 60 1 0 0 0 0 63 61 2 0 0 0 0 64 61 1 0 0 0 0 65 62 2 0 0 0 0 66 63 1 0 0 0 0 65 63 1 0 0 0 0 67 64 2 0 0 0 0 68 66 2 0 0 0 0 69 66 1 0 0 0 0 68 67 1 0 0 0 0 9 73 1 0 0 0 0 73 74 1 6 0 0 0 71 70 1 0 0 0 0 72 71 1 0 0 0 0 73 72 1 0 0 0 0 70 76 1 0 0 0 70 75 2 0 0 0 0 76 77 1 0 0 0 77 78 1 0 0 0 78 79 1 0 0 0 33 79 1 0 0 0 0 M END > LMST01010461 > 3beta-Hydroxy-7-oxochol-5-en-24-oyl-CoA > 3beta-Hydroxy-7-oxochol-5-en-24-oyl-CoA > C45H70N7O19P3S > 1137.37 > Sterol Lipids [ST] > Sterols [ST01] > Cholesterol and derivatives [ST0101] > - > > HEPNPBUPTRNGJT-ILFWFKRZSA-N > InChI=1S/C45H70N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h19,22-24,26-29,31,34,36-38,42,53,57-58H,6-18,20-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,26+,27-,28+,29+,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 > [C@]12(C(=O)C=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@]([C@@H](CCC(=O)SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]3[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O3)N3C=NC4C(N)=NC=NC3=4)=O)C)([H])CC[C@@]21[H])[H] > - > - > - > - > - > - > 171119014 > - > - > - > - > - > 9606 > 33246156 $$$$