LMST04010475 LIPID_MAPS_STRUCTURE_DATABASE 82 88 0 0 0 0 0 0 0 0999 V2000 14.8180 -1.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0097 -1.3616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5093 -2.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2012 -1.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5100 -2.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0966 -3.7077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6475 -6.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5472 -7.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7821 -7.3431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9168 -6.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0514 -7.3431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8165 -5.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9168 -5.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8165 -4.3453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0858 -4.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9511 -3.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6819 -2.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3169 -1.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8165 -2.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3162 -1.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9511 -2.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0857 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5472 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5457 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5442 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5465 -1.3474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5465 -3.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5450 -1.3474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5450 -3.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5465 -2.3467 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.5450 -2.3467 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.2509 -1.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9226 -3.7077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9234 -4.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9219 -4.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9226 -4.7070 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.9226 -5.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7684 -1.6402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5111 -2.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1748 -0.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3764 -1.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5111 -3.3080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1686 -0.8317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2418 -2.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3765 -3.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2418 -3.3079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1071 -1.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4126 -6.8435 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2781 -8.3423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2781 -7.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1435 -6.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0088 -7.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5969 -10.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7316 -11.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5969 -12.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3277 -12.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3277 -9.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0088 -10.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5961 -10.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2633 -7.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0088 -8.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8742 -7.8427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4623 -12.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4623 -11.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4623 -10.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0584 -9.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0584 -8.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1930 -9.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5788 -8.2299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7316 -12.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8662 -12.6481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1930 -12.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1930 -11.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1930 -10.1499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3277 -10.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3277 -11.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0584 -10.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0584 -11.6488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0088 -9.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9740 -9.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4623 -13.1477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0591 -12.6484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 3 6 1 6 0 0 4 32 1 1 0 0 5 4 1 0 0 0 5 33 1 6 0 0 9 7 1 0 0 0 7 8 1 0 0 0 8 48 1 0 0 0 10 9 1 0 0 0 13 10 1 0 0 0 10 11 2 0 0 0 12 14 1 0 0 0 13 12 1 0 0 0 16 14 1 0 0 0 16 15 2 0 0 0 16 21 1 0 0 0 19 17 1 0 0 0 17 23 1 0 0 0 19 18 1 0 0 0 21 19 1 0 0 0 19 20 1 0 0 0 21 22 1 6 0 0 23 30 1 0 0 0 30 24 1 0 0 0 24 31 1 0 0 0 31 25 1 0 0 0 32 25 1 0 0 0 30 26 2 0 0 0 30 27 1 0 0 0 31 28 2 0 0 0 31 29 1 0 0 0 33 36 1 0 0 0 36 34 1 0 0 0 36 35 1 0 0 0 36 37 2 0 0 0 39 38 1 0 0 0 40 38 1 0 0 0 41 39 2 0 0 0 42 39 1 0 0 0 43 40 2 0 0 0 44 41 1 0 0 0 43 41 1 0 0 0 45 42 2 0 0 0 46 44 2 0 0 0 47 44 1 0 0 0 46 45 1 0 0 0 48 50 1 0 0 0 50 49 2 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 61 52 1 6 0 0 53 54 1 0 0 0 53 64 1 0 0 0 54 70 1 0 0 0 70 55 1 0 0 0 55 63 1 0 0 0 63 56 1 0 0 0 56 72 1 0 0 0 57 75 1 0 0 0 68 57 1 0 0 0 77 58 1 0 0 0 58 59 1 0 0 0 79 59 1 0 0 0 61 60 1 0 0 0 79 61 1 0 0 0 61 62 1 0 0 0 64 63 1 0 0 0 63 81 1 1 0 0 75 64 1 0 0 0 64 65 1 1 0 0 68 66 1 0 0 0 66 77 1 0 0 0 79 66 1 0 0 0 66 67 1 1 0 0 68 69 1 6 0 0 70 71 1 6 0 0 72 73 1 0 0 0 73 77 1 0 0 0 75 73 1 0 0 0 73 74 1 1 0 0 75 76 1 6 0 0 77 78 1 6 0 0 79 80 1 6 0 0 72 82 1 6 0 0 M END > LMST04010475 > Cholyl-CoA > 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanoyl-CoA > C45H74N7O20P3S > 1157.39 > Sterol Lipids [ST] > Bile acids and derivatives [ST04] > C24 bile acids, alcohols, and derivatives [ST0401] > - > > ZKWNOTQHFKYUNU-JGCIYWTLSA-N > InChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/t23-,24+,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/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(CC[C@]([H])([C@]2([H])[C@]3(C)[C@]([H])([C@@]4([H])[C@@]([H])([C@]5(C)[C@]([H])(C[C@H]4O)C[C@H](O)CC5)C[C@@H]3O)CC2)C)=O)C)O1)N1C=NC2C(N)=NC=NC1=2 > - > - > 15519 > - > - > - > 644071 > - > - > - > - > - > 10141 > 13298695 $$$$