LMFA07050103 LIPID_MAPS_STRUCTURE_DATABASE 86 92 0 0 0 0 999 V2000 -3.7812 -10.9163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4486 -10.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0361 -11.7009 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1161 -10.9163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8611 -11.7009 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5512 -12.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5269 -14.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7841 -15.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2414 -15.3698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.9558 -14.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6703 -15.3698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2130 -13.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9558 -14.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2130 -12.8948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.6419 -12.8948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9275 -12.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4985 -11.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6255 -10.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2130 -11.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8005 -10.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9275 -11.6572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.6420 -11.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7841 -11.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1341 -11.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4841 -11.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9591 -10.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9591 -12.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3091 -10.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3091 -12.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9591 -11.2447 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.3091 -11.2447 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.9007 -10.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3461 -12.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1711 -13.1934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5211 -13.1934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3461 -13.1934 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.3461 -14.0184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9966 -10.6614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3834 -11.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6610 -9.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 -10.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3834 -12.0384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 -9.9939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9545 -11.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6689 -12.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9545 -12.0383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2401 -10.8008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0696 -14.9573 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.3551 -16.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3551 -15.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6406 -14.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6406 -14.9573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9262 -16.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2117 -16.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8542 -19.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5686 -19.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8542 -20.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4252 -20.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4252 -18.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2117 -19.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7268 -18.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9262 -17.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2117 -17.4323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4972 -17.0198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1397 -20.5747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1397 -21.3997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1397 -19.7497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1397 -18.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9963 -18.5122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9963 -17.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7108 -18.0996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9243 -17.3028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5686 -20.5747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2831 -20.9872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7108 -20.5747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9963 -20.9872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7108 -19.7497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7108 -18.9247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4252 -19.3372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4252 -20.1622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9963 -19.3372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9963 -20.1622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2117 -18.2573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4148 -18.0438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9262 -15.3698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2117 -14.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 6 0 0 0 4 32 1 1 0 0 0 5 4 1 0 0 0 0 5 33 1 6 0 0 0 9 7 1 0 0 0 0 7 8 1 0 0 0 0 8 48 1 0 0 0 0 10 9 1 0 0 0 0 13 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 13 12 1 0 0 0 0 16 14 1 0 0 0 0 16 15 2 0 0 0 0 16 21 1 0 0 0 0 19 17 1 0 0 0 0 17 23 1 0 0 0 0 19 18 1 0 0 0 0 21 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 6 0 0 0 23 30 1 0 0 0 0 30 24 1 0 0 0 0 24 31 1 0 0 0 0 31 25 1 0 0 0 0 32 25 1 0 0 0 0 30 26 2 0 0 0 0 30 27 1 0 0 0 0 31 28 2 0 0 0 0 31 29 1 0 0 0 0 33 36 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 36 37 2 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 41 39 2 0 0 0 0 42 39 1 0 0 0 0 43 40 2 0 0 0 0 44 41 1 0 0 0 0 43 41 1 0 0 0 0 45 42 2 0 0 0 0 46 44 2 0 0 0 0 47 44 1 0 0 0 0 46 45 1 0 0 0 0 48 50 1 0 0 0 0 50 49 2 0 0 0 0 50 52 1 0 0 0 0 52 51 1 6 0 0 0 52 85 1 0 0 0 0 85 53 1 0 0 0 0 53 54 1 0 0 0 0 63 54 1 6 0 0 0 83 63 1 0 0 0 0 55 56 1 0 0 0 0 55 67 1 0 0 0 0 56 73 1 0 0 0 0 73 57 1 0 0 0 0 57 65 1 0 0 0 0 79 67 1 0 0 0 0 67 65 1 0 0 0 0 65 58 1 0 0 0 0 58 75 1 0 0 0 0 75 77 1 0 0 0 0 77 81 1 0 0 0 0 79 77 1 0 0 0 0 59 79 1 0 0 0 0 71 59 1 0 0 0 0 71 69 1 0 0 0 0 81 60 1 0 0 0 0 69 81 1 0 0 0 0 83 69 1 0 0 0 0 83 61 1 0 0 0 0 60 61 1 0 0 0 0 63 62 1 0 0 0 0 63 64 1 0 0 0 0 65 66 1 1 0 0 0 67 68 1 1 0 0 0 69 70 1 1 0 0 0 71 72 1 6 0 0 0 73 74 1 6 0 0 0 75 76 1 6 0 0 0 77 78 1 1 0 0 0 79 80 1 6 0 0 0 81 82 1 6 0 0 0 83 84 1 6 0 0 0 85 86 1 6 0 0 0 M END > LMST04030230 > (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate} > C48H80N7O21P3S > 1215.43 > Sterol Lipids [ST] > Bile acids and derivatives [ST04] > C27 bile acids, alcohols, and derivatives [ST0403] > - > (24R,25R)-3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA > PXHZOQNODUPJKC-MTLGCJAASA-N > InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 > [C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC([C@@H]([C@H](O)CC[C@@]([H])(C)[C@@]2([H])CC[C@]3([H])[C@]2(C)[C@@H](O)C[C@@]2([H])[C@@]3([H])[C@H](O)C[C@@]3([H])[C@]2(C)CC[C@@H](O)C3)C)=O)C)O1)N1C=NC2C(N)=NC=NC1=2 > - > HMDB0062224 > 52050 > - > - > SLM:000485373 > 44263831 > - > - > - > - > - > - > - $$$$