Mrv0541 02251207462D 70 70 0 0 1 0 999 V2000 10.7171 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.0065 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4367 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8657 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8657 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -5.3625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.4025 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7525 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.8631 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -7.4250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 20.4177 -6.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5927 -8.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.7197 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -5.3625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.5447 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8947 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6756 -6.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1519 -5.8248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 20 1 6 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 33 32 1 4 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 36 35 1 4 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 39 38 1 4 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 21 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 45 48 1 0 0 0 0 49 48 1 1 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 56 59 2 0 0 0 0 54 60 1 0 0 0 0 60 61 1 1 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 62 65 2 0 0 0 0 60 66 1 0 0 0 0 49 66 1 0 0 0 0 66 67 1 0 0 0 0 21 68 1 1 0 0 0 49 69 1 6 0 0 0 60 70 1 6 0 0 0 M END > FDB027294 > foodb > [H][C@@](COC(=O)CCCCCCCC=CCC=CCC=CCC)(COP(O)(=O)O[C@@]1([H])C(O)C(O)C(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)C1O)OC(=O)CCCCCCCCCCCCCCCCC > 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/h5,7,11,13,17,19,37,40-45,48-50H,3-4,6,8-10,12,14-16,18,20-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/t37-,40?,41?,42?,43+,44?,45+/m1/s1 > HXEVOYTZPQUZIB-LFTNFPGXSA-N > C45H83O19P3 > 1021.0504 > 1020.47414001 > 13 > 108.70832368393624 > 0 > 8 > 0 > 0 > {[(4S,6S)-2,3,5-trihydroxy-4-({hydroxy[(2R)-3-(octadeca-9,12,15-trienoyloxy)-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.58 > 9.439433517333333 > -4.39 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.56999999999994 > 254.06740000000008 > 43 > 0 > 4.12e-02 g/l > [(4S,6S)-2,3,5-trihydroxy-4-{[hydroxy(2R)-3-(octadeca-9,12,15-trienoyloxy)-2-(octadecanoyloxy)propoxyphosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > FDB027294 > PIP2(18:3(9Z,12Z,15Z)/18:0) $$$$