Mrv1572004261616162D 76 76 0 0 1 0 999 V2000 -12.0138 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7046 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2993 -1.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9901 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2993 -1.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5849 -0.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5612 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5849 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8467 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8704 0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1322 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8704 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5823 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1559 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5823 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4414 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4414 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7270 4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7270 5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0125 5.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 5.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0125 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 6.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 6.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4401 6.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 7.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1546 8.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8691 9.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8691 9.1559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4401 7.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5836 7.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 11.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 12.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 12.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 11.4099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4730 12.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 12.8388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7257 7.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8691 7.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 10.6954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 12.1243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5355 12.1243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 12.7283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 14.3783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 13.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5836 13.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0125 14.6802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 14.9822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0125 9.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 9.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1546 7.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5836 10.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5836 8.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 13.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 13.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 10.6954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 13.5533 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 14.2677 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 9.9809 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -10.5849 1.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4414 1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1322 2.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1546 9.5684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 11.4099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 12.8388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1230 12.8388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1230 11.4099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 12.1243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 13.5533 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 2 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 13 1 0 0 0 0 67 14 1 0 0 0 0 68 15 1 0 0 0 0 69 16 1 0 0 0 0 35 70 1 6 0 0 0 71 38 1 0 0 0 0 72 39 1 0 0 0 0 73 40 1 0 0 0 0 41 74 1 1 0 0 0 75 42 1 0 0 0 0 43 76 1 1 0 0 0 M END > CHEM039365 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C([H])=C(/[H])CCCCCC)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 > InChI=1S/C43H81O19P3/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/h13-16,35,38-43,46-48H,3-12,17-34H2,1-2H3,(H,55,56)(H2,49,50,51)(H2,52,53,54)/b15-13+,16-14+/t35-,38?,39?,40?,41+,42?,43+/m1/s1 > USTWNVITKYZWJQ-DJSILDGJSA-N > C43H81O19P3 > 995.023 > 994.458491382 > 13 > 146 > 106.56495508123717 > 0 > 8 > 0 > 0 > {[(1S,3S)-3-({[(2R)-3-[(9E)-hexadec-9-enoyloxy]-2-[(11E)-octadec-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.03 > 8.912217844 > -4.10 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 243.7488000000001 > 42 > 0 > 7.85e-02 g/l > [(1S,3S)-3-{[(2R)-3-[(9E)-hexadec-9-enoyloxy]-2-[(11E)-octadec-11-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > PIP2(16:1(9Z)/18:1(11Z)) $$$$