Mrv0541 02241200242D 68 68 0 0 1 0 999 V2000 20.3148 -5.1930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.9268 -4.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4486 -4.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3497 -4.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7102 -5.2459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.1970 -4.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7771 -4.8733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3779 -4.5022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5177 -4.9768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0791 -4.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9635 -3.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2014 -3.7829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7349 -4.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1324 -4.9396 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5299 -4.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3373 -4.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9275 -4.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9397 -4.5918 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.7926 -5.4040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9527 -3.7795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6242 -5.6444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6853 -5.7034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4742 -5.3124 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.4742 -6.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0784 -4.8258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1456 -5.3544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0197 -4.1294 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.9778 -3.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1776 -4.3140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7580 -4.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0669 -4.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 -4.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4959 -4.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2103 -4.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9248 -4.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6393 -4.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3538 -4.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0683 -4.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7827 -4.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4972 -4.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2117 -4.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9261 -4.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6407 -4.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3551 -4.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0696 -4.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7841 -4.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4985 -4.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2130 -4.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2130 -3.7021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 -5.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 -6.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1926 -5.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9071 -6.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6215 -5.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3361 -6.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0505 -6.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7650 -5.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4795 -6.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1939 -6.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9084 -5.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6229 -6.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3374 -5.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0519 -6.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7663 -5.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4808 -6.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1953 -5.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9097 -6.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9097 -6.8819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 1 0 0 0 1 6 1 1 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 4 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 7 1 0 0 0 0 14 21 1 6 0 0 0 14 22 1 1 0 0 0 23 9 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 10 27 1 0 0 0 0 32 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 38 37 2 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 43 42 1 0 0 0 0 44 43 1 0 0 0 0 45 44 1 0 0 0 0 46 45 1 0 0 0 0 47 46 1 0 0 0 0 48 47 1 0 0 0 0 49 48 2 0 0 0 0 17 48 1 0 0 0 0 51 50 1 0 0 0 0 52 51 1 0 0 0 0 53 52 1 0 0 0 0 54 53 1 0 0 0 0 55 54 1 0 0 0 0 56 55 2 0 0 0 0 57 56 1 0 0 0 0 58 57 1 0 0 0 0 59 58 2 0 0 0 0 60 59 1 0 0 0 0 61 60 1 0 0 0 0 62 61 1 0 0 0 0 63 62 1 0 0 0 0 64 63 1 0 0 0 0 65 64 1 0 0 0 0 66 65 1 0 0 0 0 67 66 1 0 0 0 0 68 67 2 0 0 0 0 21 67 1 0 0 0 0 M END > HMDB0010077 > hmdb > CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC > InChI=1S/C45H83O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h12-15,18,20,37,40-45,48-50H,3-11,16-17,19,21-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b14-12-,15-13-,20-18-/t37-,40?,41?,42?,43+,44?,45+/m1/s1 > MZIJYANWALWTKI-ZHMCGVHBSA-N > C45H83O19P3 > 1021.0504 > 1020.47414001 > 13 > 108.75397823826013 > 0 > 8 > 0 > 0 > {[(4S,6S)-2,3,5-trihydroxy-4-({hydroxy[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.55 > 9.439433517333333 > -4.38 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.56999999999994 > 254.06740000000005 > 43 > 0 > 4.25e-02 g/l > [(4S,6S)-2,3,5-trihydroxy-4-{[hydroxy(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxyphosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > HMDB0010077 > PIP2(18:1(11Z)/18:2(9Z,12Z)) > 1-(11Z-Octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol-3',4'-bisphosphate); 1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate; 1-Vaccenoyl-2-linoleoyl-sn-glycero-3-phosphoinositol-bisphosphate; Phosphatidylinositol Diphosphate(18:1/18:2); Phosphatidylinositol Diphosphate(18:1n7/18:2n6); Phosphatidylinositol Diphosphate(18:1w7/18:2w6); Phosphatidylinositol Diphosphate(36:3); PIP2(18:1/18:2); PIP2(18:1n7/18:2n6); PIP2(18:1w7/18:2w6); PIP2(36:3); PIP2[3',4'](18:1(11Z)/18:2(9Z,12Z)) $$$$