LMPK04000015 LIPID_MAPS_STRUCTURE_DATABASE 72 73 0 0 0 0 0 0 0 0999 V2000 12.6207 11.8542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6207 11.0946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2800 12.2342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9745 12.2342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9745 10.7190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2800 10.7060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9349 11.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2713 12.9851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5946 12.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1758 10.4441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9349 11.0946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9218 13.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0705 13.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8524 12.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9745 13.5266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5253 10.0686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1758 11.1950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5853 10.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4813 13.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5253 9.3133 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9883 10.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5253 11.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9006 11.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2894 11.9546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0492 8.0339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 8.9377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5253 12.3259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0752 7.4009 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2199 9.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 8.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 12.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1758 12.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2717 8.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 6.8595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2199 10.0686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5736 8.9377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2199 12.3259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8792 13.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9965 8.3353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3414 7.0559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5736 10.4441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2199 11.5749 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5736 12.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5336 7.7982 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6865 9.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5204 8.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8741 6.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5736 11.1950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9143 10.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8748 11.1993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2626 7.9947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2716 9.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6786 10.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6436 11.7976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7179 9.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1516 5.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4355 5.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8677 5.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7194 5.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 5.0819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9990 5.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2953 5.4964 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2874 5.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0070 5.0861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8804 6.0860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 5.9069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5669 5.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8553 5.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1437 5.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4276 5.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7116 5.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 5.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 1 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 1 0 0 0 4 9 1 0 0 0 0 10 5 1 6 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 1 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 6 0 0 0 17 22 1 0 0 0 0 17 23 1 6 0 0 0 17 24 1 1 0 0 0 20 25 1 6 0 0 0 20 26 1 0 0 0 0 22 27 1 0 0 0 0 28 25 1 1 0 0 0 26 29 1 0 0 0 0 26 30 1 1 0 0 0 27 31 1 0 0 0 0 27 32 1 6 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 29 36 2 0 0 0 0 31 37 1 0 0 0 0 31 38 2 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 37 42 1 0 0 0 0 37 43 1 1 0 0 0 39 44 1 0 0 0 0 39 45 1 1 0 0 0 39 46 1 0 0 0 0 40 47 1 6 0 0 0 41 48 1 0 0 0 0 41 49 1 6 0 0 0 42 50 1 1 0 0 0 44 51 1 1 0 0 0 45 52 1 0 0 0 0 48 53 1 6 0 0 0 48 54 1 1 0 0 0 49 55 1 0 0 0 0 7 11 1 0 0 0 0 40 44 1 0 0 0 0 42 48 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 57 59 1 0 0 0 0 58 60 1 0 0 0 0 59 61 1 0 0 0 0 60 62 1 0 0 0 0 61 63 1 0 0 0 0 62 64 1 0 0 0 0 62 65 2 0 0 0 0 62 66 2 0 0 0 0 63 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 M END > LMPK04000015 > Erythromycin estolate > > C52H97NO18S > 1055.64 > Polyketides [PK] > Macrolides and lactone polyketides [PK04] > > - > > AWMFUEJKWXESNL-JZBHMOKNSA-N > InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;/m1./s1 > [C@@H]1(OC(=O)CC)[C@@H](N(C)C)C[C@@H](C)O[C@H]1O[C@H]1[C@@](O)(C)C[C@@H](C)C(=O)[C@H](C)[C@H]([C@@](O)(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H]([C@H](O)[C@](C)(OC)C2)C)[C@@H]1C)O.C(COS(=O)(=O)O)CCCCCCCCCC > C08031 > - > 4846 > - > - > - > 441371 > - > - > - > - > - > - > - $$$$