Mrv0541 02251202342D 68 68 0 0 1 0 999 V2000 3.5724 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 13.5749 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -3.3000 0.0000 O 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 2 0 0 0 0 0 0 0 0 0 15.7184 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -5.3625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.8289 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1789 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2894 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1460 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -5.3625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.9710 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3210 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -2.8875 0.0000 O 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 17.1473 -4.1250 0.0000 O 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 23.5775 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -3.3000 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 25.0065 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4329 -3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1019 -6.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5783 -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 7 6 1 4 0 0 0 7 8 2 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 20 21 1 0 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 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 2 0 0 0 0 36 42 1 0 0 0 0 29 42 1 0 0 0 0 42 43 1 0 0 0 0 22 44 1 1 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 53 52 1 4 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 56 55 1 4 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 59 58 1 4 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 22 66 1 6 0 0 0 29 67 1 6 0 0 0 36 68 1 6 0 0 0 M END > FDB027153 > foodb > [H][C@@](COC(=O)CCCCCCCCCC=CCCCCCC)(COP(O)(=O)O[C@@]1([H])C(O)C(O)C(O)[C@@]([H])(OP(O)(O)=O)C1O)OC(=O)CCCCCCC=CCC=CCC=CCCCCC > InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h11,13-14,16-17,19,22,24,39,42-47,50-53H,3-10,12,15,18,20-21,23,25-38H2,1-2H3,(H,57,58)(H2,54,55,56)/t39-,42?,43?,44?,45?,46-,47+/m1/s1 > FNRVZZIQRKZPPZ-CSDMGBHBSA-N > C47H84O16P2 > 967.1078 > 966.523459664 > 11 > 107.27964604176901 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-(icosa-8,11,14-trienoyloxy)-3-(octadec-11-enoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.73 > 10.090215222000001 > -5.31 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 253.51310000000004 > 42 > 0 > 4.76e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy(2R)-2-(icosa-8,11,14-trienoyloxy)-3-(octadec-11-enoyloxy)propoxyphosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > FDB027153 > PIP(18:1(11Z)/20:3(8Z,11Z,14Z)) $$$$