Mrv0541 02251203322D 68 68 0 0 1 0 999 V2000 -3.9213 -3.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5935 -4.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7739 -4.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4461 -5.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6265 -5.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2987 -6.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4792 -6.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 -6.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6682 -7.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 -7.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8156 -7.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9630 -8.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2908 -9.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1103 -9.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4382 -10.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2577 -10.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5855 -11.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0938 -11.8801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4051 -11.3123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7329 -12.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5525 -12.1640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8803 -12.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3886 -13.5835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7164 -14.3405 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.9593 -14.6684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4735 -14.0127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0442 -15.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5525 -15.7600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8803 -16.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6998 -16.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3886 -17.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7164 -17.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5690 -17.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0773 -17.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2412 -16.3279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4216 -16.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9299 -16.8957 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 -16.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5923 -17.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4382 -17.5581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7329 -15.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4051 -14.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0442 -11.5015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7164 -10.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8968 -10.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2081 -10.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8803 -9.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3720 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0442 -7.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5359 -7.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2081 -6.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3886 -6.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0607 -5.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2412 -5.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7495 -6.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9299 -6.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4382 -6.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7660 -7.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2743 -8.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6021 -8.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4216 -9.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9134 -8.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7329 -8.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2247 -7.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4485 -12.0657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4565 -15.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -15.6702 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 9 8 1 4 0 0 0 9 10 2 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 > FDB027166 > foodb > [H][C@@](COC(=O)CCCCCCCC=CCCCCCCCC)(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/h11,13,17-19,21-22,24,28,30,39,42-47,50-53H,3-10,12,14-16,20,23,25-27,29,31-38H2,1-2H3,(H,57,58)(H2,54,55,56)/t39-,42?,43?,44?,45?,46-,47+/m1/s1 > DSHOJOFLYDETMO-CSDMGBHBSA-N > C47H82O16P2 > 965.0919 > 964.5078096 > 11 > 106.69182881151312 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-(icosa-5,8,11,14-tetraenoyloxy)-3-(octadec-9-enoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.63 > 9.728293565333335 > -5.32 > 0 > 1 > -3 > 1.9166523982542731 > 1.0756803498311571 > -3.6477611462617663 > 256.03999999999996 > 254.62970000000007 > 41 > 0 > 4.64e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy(2R)-2-(icosa-5,8,11,14-tetraenoyloxy)-3-(octadec-9-enoyloxy)propoxyphosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > FDB027166 > PIP(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)) $$$$