Mrv1572004261616162D 74 74 0 0 1 0 999 V2000 -14.2147 5.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7025 2.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3914 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0255 6.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4218 3.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2022 6.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4015 3.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8363 7.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8589 3.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0130 7.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6822 3.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6471 8.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1396 4.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8238 8.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7737 5.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4579 8.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6346 8.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2686 9.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8651 6.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4453 9.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3225 7.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0794 10.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 7.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2561 10.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 8.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8902 11.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 9.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0669 11.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5055 10.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7010 12.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 12.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3225 13.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 12.9564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1396 10.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8777 12.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2300 15.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5434 15.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0223 16.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9694 15.6102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5963 16.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3357 16.8909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3163 10.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4203 11.4775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 14.4210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8040 15.3358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7617 16.7995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5362 15.8771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1957 17.3559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5692 16.2506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 17.4851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 18.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0153 18.6290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4265 14.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5504 13.5062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5970 11.5303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7799 14.3824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5117 12.9035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9097 16.9824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3885 17.7143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6560 15.1529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1702 16.6165 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7019 18.1716 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.6032 14.3295 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.9629 4.3475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 5.1925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8651 13.0092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4906 14.8784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8568 16.1591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0751 17.2569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7089 15.9762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2828 16.0676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6491 17.3483 0.0000 H 0 0 0 0 0 0 0 0 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 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 2 0 0 0 0 17 15 1 0 0 0 0 18 17 1 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 35 33 1 0 0 0 0 35 34 1 0 0 0 0 36 31 1 0 0 0 0 37 32 1 0 0 0 0 39 38 1 0 0 0 0 41 38 1 0 0 0 0 41 40 1 0 0 0 0 42 39 1 0 0 0 0 43 40 1 0 0 0 0 43 42 1 0 0 0 0 44 36 2 0 0 0 0 45 37 2 0 0 0 0 46 38 1 0 0 0 0 47 39 1 0 0 0 0 48 40 1 0 0 0 0 57 33 1 0 0 0 0 57 36 1 0 0 0 0 58 34 1 0 0 0 0 35 59 1 6 0 0 0 59 37 1 0 0 0 0 60 42 1 0 0 0 0 43 61 1 6 0 0 0 41 62 1 6 0 0 0 63 49 1 0 0 0 0 63 50 1 0 0 0 0 63 51 2 0 0 0 0 63 60 1 0 0 0 0 64 52 1 0 0 0 0 64 53 1 0 0 0 0 64 54 2 0 0 0 0 64 61 1 0 0 0 0 65 55 1 0 0 0 0 65 56 2 0 0 0 0 65 58 1 0 0 0 0 65 62 1 0 0 0 0 66 14 1 0 0 0 0 67 16 1 0 0 0 0 35 68 1 6 0 0 0 69 38 1 0 0 0 0 70 39 1 0 0 0 0 71 40 1 0 0 0 0 41 72 1 1 0 0 0 73 42 1 0 0 0 0 43 74 1 1 0 0 0 M END > CHEM039364 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)C1([H])O)OC(=O)CCCCCCCCCCCCCCCCC > InChI=1S/C43H83O19P3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)59-35(33-57-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-58-65(55,56)62-41-38(46)39(47)42(60-63(49,50)51)43(40(41)48)61-64(52,53)54/h14,16,35,38-43,46-48H,3-13,15,17-34H2,1-2H3,(H,55,56)(H2,49,50,51)(H2,52,53,54)/b16-14+/t35-,38?,39?,40?,41+,42?,43+/m1/s1 > MTJFVJARZNZQPD-OIPBBWQBSA-N > C43H83O19P3 > 997.039 > 996.474141447 > 13 > 148 > 107.2731728934348 > 0 > 8 > 0 > 0 > {[(1S,3S)-3-({[(2R)-3-[(9E)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.00 > 9.274139500666667 > -4.14 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 242.6322000000001 > 43 > 0 > 7.30e-02 g/l > [(1S,3S)-3-{[(2R)-3-[(9E)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > PIP2(16:1(9Z)/18:0) $$$$