LMST04030261 LIPID_MAPS_STRUCTURE_DATABASE 84 90 0 0 0 999 V2000 3.0253 -9.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0191 -7.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0688 -7.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0786 -9.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9797 -7.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9757 -9.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8764 -9.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8803 -7.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9319 -7.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0221 -8.5037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9449 -6.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9200 -6.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8657 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9333 -5.2349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7918 -6.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7218 -5.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6481 -6.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5780 -5.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9745 -10.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6481 -7.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -9.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -10.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0786 -11.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0253 -10.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1955 -9.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -9.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -10.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1955 -11.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -8.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 -11.2057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8683 -6.9647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0835 -5.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0786 -10.1198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5343 -6.3446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7257 -4.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2631 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5245 1.8367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9809 0.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7857 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0680 0.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5176 -0.3068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7984 -3.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6204 -3.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0077 -3.6280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2171 -3.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4266 -3.6280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0390 -1.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2171 -2.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0390 -0.8893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4579 -0.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2484 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8299 0.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5826 1.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0390 0.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4955 1.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2484 0.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4579 0.9367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6204 0.9367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4463 0.9367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2721 0.9367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5333 1.8495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5333 0.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3592 1.8495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3592 0.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5333 0.9367 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.3592 0.9367 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.9177 1.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5314 -0.3068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6184 -1.2196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4443 -1.2196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5314 -1.2196 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.5314 -2.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1312 1.5822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8098 0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5026 2.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6004 1.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8098 0.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4104 2.3207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3910 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6005 -0.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3910 0.0585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1815 1.4278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6296 -4.7346 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 -11.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 1 6 1 0 0 0 5 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 5 1 0 0 0 6 7 1 0 0 0 1 10 1 1 0 0 5 11 1 1 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 1 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 6 0 0 6 19 1 6 0 0 17 20 1 0 0 0 4 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 1 1 0 0 0 21 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 22 1 0 0 0 21 29 1 1 0 0 27 30 1 1 0 0 9 31 1 6 0 0 12 32 1 6 0 0 4 33 1 6 0 0 18 34 2 0 0 0 16 35 1 1 0 0 36 73 1 1 0 0 37 36 1 0 0 0 38 36 1 0 0 0 39 37 1 0 0 0 40 38 1 0 0 0 38 41 1 6 0 0 39 67 1 1 0 0 40 39 1 0 0 0 40 68 1 6 0 0 44 42 1 0 0 0 42 43 1 0 0 0 45 44 1 0 0 0 48 45 1 0 0 0 45 46 2 0 0 0 47 49 1 0 0 0 48 47 1 0 0 0 51 49 1 0 0 0 51 50 2 0 0 0 51 56 1 0 0 0 54 52 1 0 0 0 52 58 1 0 0 0 54 53 1 0 0 0 56 54 1 0 0 0 54 55 1 0 0 0 56 57 1 6 0 0 58 65 1 0 0 0 65 59 1 0 0 0 59 66 1 0 0 0 66 60 1 0 0 0 67 60 1 0 0 0 65 61 2 0 0 0 65 62 1 0 0 0 66 63 2 0 0 0 66 64 1 0 0 0 68 71 1 0 0 0 71 69 1 0 0 0 71 70 1 0 0 0 71 72 2 0 0 0 74 73 1 0 0 0 75 73 1 0 0 0 76 74 2 0 0 0 77 74 1 0 0 0 78 75 2 0 0 0 79 76 1 0 0 0 78 76 1 0 0 0 80 77 2 0 0 0 81 79 2 0 0 0 82 79 1 0 0 0 81 80 1 0 0 0 43 83 1 0 0 0 18 83 1 0 0 0 24 84 1 1 0 0 M END > LMST04030261 > > 3b,7b,24R-Trihydroxycholest-5-en-(25R)26-oyl-CoA > C48H78N7O20P3S > 1197.42 > Sterol Lipids [ST] > Bile acids and derivatives [ST04] > C27 bile acids, alcohols, and derivatives [ST0403] > - > > UQZHNACLWRPGLP-SZPQPUAQSA-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/h20,23-26,28-34,36,38-40,44,56-58,60-61H,7-19,21-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26-,28+,29-,30+,31+,32-,33+,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 > [C@]12([C@@H](O)C=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC[C@@H](O)[C@@H](C)C(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)=O)CC[C@@]21[H])[H] > - > - > - > - > - > - > 171116473 > - > - > - > - > - > 9606 > 33246156 $$$$