Mrv1652310031619592D 82 82 0 0 1 0 999 V2000 -12.1539 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7414 -2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9164 -2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5039 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6789 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2664 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4414 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0289 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2039 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7914 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2039 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4414 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0289 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2039 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7914 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9664 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 4.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 4.3974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5539 3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 6.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 7.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6020 7.8888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6020 7.0638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1730 7.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 8.3013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9664 4.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 5.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4586 6.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 8.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1566 7.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 8.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 7.4763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 8.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 10.2533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4586 9.9513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1414 5.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 5.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7289 3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 5.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4586 8.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 9.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 6.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7441 7.8888 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 9.5388 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 5.8263 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 -2.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 -1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7914 -1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 0.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9664 0.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 2.2539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 2.2539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9039 5.1118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 6.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4586 7.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6020 8.7138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 7.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 7.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 8.7138 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 2 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 17 2 0 0 0 0 20 18 2 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 2 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 33 31 1 0 0 0 0 34 32 1 0 0 0 0 37 35 1 0 0 0 0 37 36 1 0 0 0 0 38 33 1 0 0 0 0 39 34 1 0 0 0 0 41 40 1 0 0 0 0 43 40 1 0 0 0 0 43 42 1 0 0 0 0 44 41 1 0 0 0 0 45 42 1 0 0 0 0 45 44 1 0 0 0 0 46 38 2 0 0 0 0 47 39 2 0 0 0 0 48 40 1 0 0 0 0 49 41 1 0 0 0 0 42 50 1 6 0 0 0 59 35 1 0 0 0 0 59 38 1 0 0 0 0 60 36 1 0 0 0 0 37 61 1 1 0 0 0 61 39 1 0 0 0 0 62 44 1 0 0 0 0 45 63 1 6 0 0 0 43 64 1 6 0 0 0 65 51 1 0 0 0 0 65 52 1 0 0 0 0 65 53 2 0 0 0 0 65 62 1 0 0 0 0 66 54 1 0 0 0 0 66 55 1 0 0 0 0 66 56 2 0 0 0 0 66 63 1 0 0 0 0 67 57 1 0 0 0 0 67 58 2 0 0 0 0 67 60 1 0 0 0 0 67 64 1 0 0 0 0 68 12 1 0 0 0 0 69 14 1 0 0 0 0 70 17 1 0 0 0 0 71 18 1 0 0 0 0 72 19 1 0 0 0 0 73 20 1 0 0 0 0 74 24 1 0 0 0 0 75 26 1 0 0 0 0 37 76 1 1 0 0 0 77 40 1 0 0 0 0 78 41 1 0 0 0 0 42 79 1 1 0 0 0 43 80 1 1 0 0 0 81 44 1 0 0 0 0 45 82 1 1 0 0 0 M END > BMDB0010091 > bmdb > [H]\C(CCCCCCCC)=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)[C@@]1([H])O)OC(=O)CCCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC > InChI=1S/C45H81O19P3/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/h12,14,17-20,24,26,37,40-45,48-50H,3-11,13,15-16,21-23,25,27-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b14-12-,19-17-,20-18-,26-24-/t37-,40?,41?,42+,43+,44?,45+/m1/s1 > QKGZKRNDZVPBPQ-YGABTDELSA-N > C45H81O19P3 > 1019.045 > 1018.458491382 > 13 > 148 > 106.86566632740814 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.60 > 9.077511860666668 > -4.36 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 255.1840000000001 > 42 > 0 > 4.46e-02 g/l > [(1S,2S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010091 > PIP2(18:1(9Z)/18:3(6Z,9Z,12Z)) $$$$