Mrv1572004261616052D 80 80 0 0 1 0 999 V2000 5.3055 13.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5976 8.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4954 12.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7875 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9553 13.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2474 8.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1451 13.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4373 8.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 14.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8972 7.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7949 13.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0871 7.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2548 14.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5470 7.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4447 14.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7368 7.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1746 13.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1967 6.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 13.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 12.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3866 7.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3654 12.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 11.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8465 6.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 10.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0364 6.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3654 9.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4963 5.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 9.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6862 6.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4456 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1461 5.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 8.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3359 5.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 7.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7958 5.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3654 5.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 4.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 4.6957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6355 6.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9857 5.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4525 2.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 2.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2966 3.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6998 3.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 2.8471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9202 3.9273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1746 7.0343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 5.9429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8289 2.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 1.4969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 3.6573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3234 4.1973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 1.6110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6013 1.9229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9471 0.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2548 5.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2052 5.2775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 6.0989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 4.2279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4456 4.5397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6353 2.5771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7643 4.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7912 1.7669 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.9848 5.0075 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 13.1148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 15.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 12.9589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 14.0503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4447 12.1794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4456 11.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1746 9.2171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 10.3084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1746 4.8516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 1.7669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0116 2.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1407 4.1973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 3.3872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0761 3.1172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5439 4.4674 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 2 0 0 0 0 14 12 1 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 19 1 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 23 22 2 0 0 0 0 24 21 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 2 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 35 33 1 0 0 0 0 36 34 1 0 0 0 0 39 37 1 0 0 0 0 39 38 1 0 0 0 0 40 35 1 0 0 0 0 41 36 1 0 0 0 0 43 42 1 0 0 0 0 44 42 1 0 0 0 0 46 43 1 0 0 0 0 46 45 1 0 0 0 0 47 44 1 0 0 0 0 47 45 1 0 0 0 0 48 40 2 0 0 0 0 49 41 2 0 0 0 0 50 42 1 0 0 0 0 51 43 1 0 0 0 0 52 44 1 0 0 0 0 53 45 1 0 0 0 0 59 37 1 0 0 0 0 59 40 1 0 0 0 0 60 38 1 0 0 0 0 39 61 1 1 0 0 0 61 41 1 0 0 0 0 46 62 1 1 0 0 0 47 63 1 6 0 0 0 64 54 1 0 0 0 0 64 55 1 0 0 0 0 64 56 2 0 0 0 0 64 62 1 0 0 0 0 65 57 1 0 0 0 0 65 58 2 0 0 0 0 65 60 1 0 0 0 0 65 63 1 0 0 0 0 66 11 1 0 0 0 0 67 13 1 0 0 0 0 68 17 1 0 0 0 0 69 19 1 0 0 0 0 70 22 1 0 0 0 0 71 23 1 0 0 0 0 72 27 1 0 0 0 0 73 29 1 0 0 0 0 39 74 1 1 0 0 0 75 42 1 0 0 0 0 76 43 1 0 0 0 0 77 44 1 0 0 0 0 78 45 1 0 0 0 0 46 79 1 1 0 0 0 47 80 1 1 0 0 0 M END > CHEM039330 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(OP(O)(O)=O)C1([H])O)OC(=O)CCCCCCCCCCCCCCCCC > InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)59-37-39(61-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h11,13,17,19,22-23,27,29,39,42-47,50-53H,3-10,12,14-16,18,20-21,24-26,28,30-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11+,19-17+,23-22+,29-27+/t39-,42?,43?,44?,45?,46-,47+/m1/s1 > MLFSKNFUFHTKFQ-UUNQXOLXSA-N > C47H84O16P2 > 967.121 > 966.523460621 > 11 > 149 > 107.07573579316598 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.82 > 10.090215222000001 > -5.34 > 0 > 1 > -3 > 1.9166523982541963 > 1.0756803498303955 > -3.6477611462617663 > 256.03999999999996 > 253.5131000000001 > 42 > 0 > 4.37e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-2-(octadecanoyloxy)propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > PIP(20:4(5Z,8Z,11Z,14Z)/18:0) $$$$