Mrv0541 02251203222D 68 68 0 0 1 0 999 V2000 -2.5046 -6.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0921 -7.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2671 -7.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 -7.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 -7.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 -8.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -8.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 -9.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -9.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 -10.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9204 -10.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 -11.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 -11.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 -12.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 -12.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 -12.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 -13.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6329 -12.7579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0454 -13.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8704 -13.4724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2829 -14.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8704 -14.9013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2829 -15.6158 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.5684 -16.0283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9974 -15.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6954 -16.3302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2829 -17.0447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6954 -17.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5204 -17.7592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2829 -18.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6954 -19.1881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4579 -18.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0454 -19.1881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0454 -17.7592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2204 -17.7592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 -18.4737 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.0934 -18.0612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5224 -18.8862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 -19.1881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4579 -17.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0454 -16.3302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2829 -12.7579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8704 -12.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0454 -12.0434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2829 -11.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8704 -10.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2829 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8704 -9.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2829 -8.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8704 -7.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0454 -7.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6329 -7.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 -7.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 -7.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 -7.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 -8.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 -9.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 -10.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 -10.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6329 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0454 -9.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7642 -13.4739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1713 -16.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1784 -17.2296 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 50 49 1 4 0 0 0 50 51 2 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 > FDB027154 > 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)CCCC=CCC=CCC=CCC=CCCCCC > InChI=1S/C47H82O16P2/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/h11,13-14,16-17,19,22,24,28,30,39,42-47,50-53H,3-10,12,15,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,57,58)(H2,54,55,56)/t39-,42?,43?,44?,45?,46-,47+/m1/s1 > HYVUWABQXJGFQJ-CSDMGBHBSA-N > C47H82O16P2 > 965.0919 > 964.5078096 > 11 > 106.70483465258533 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-(icosa-5,8,11,14-tetraenoyloxy)-3-(octadec-11-enoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.62 > 9.728293565333335 > -5.32 > 0 > 1 > -3 > 1.9166523982542731 > 1.0756803498311571 > -3.6477611462617663 > 256.03999999999996 > 254.62970000000004 > 41 > 0 > 4.67e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy(2R)-2-(icosa-5,8,11,14-tetraenoyloxy)-3-(octadec-11-enoyloxy)propoxyphosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > FDB027154 > PIP(18:1(11Z)/20:4(5Z,8Z,11Z,14Z)) $$$$