Mrv1572004261616072D 80 80 0 0 1 0 999 V2000 -1.2146 14.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5642 8.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0379 14.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7409 8.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4953 14.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3750 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3186 14.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5517 8.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7760 13.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1858 7.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4101 12.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3625 7.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8675 11.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9966 6.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5016 11.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1732 6.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6783 11.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8073 5.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3124 10.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 10.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9840 5.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1231 9.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5805 8.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6181 5.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7948 4.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 7.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4289 4.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3061 6.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6056 4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7635 6.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2397 3.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3976 5.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4164 3.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8550 4.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0504 2.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5805 2.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0379 1.8001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4890 3.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2271 2.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5497 -0.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1369 -1.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4969 0.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9291 -0.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -0.8669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2425 0.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6657 3.8599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7697 3.2790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2892 -1.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 -2.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 0.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6685 0.3223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 -2.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 -2.2004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4572 -2.9709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0779 2.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 3.2261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 1.0079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8612 1.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 -1.3243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2953 1.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 -2.1476 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.3913 1.6945 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.1294 13.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6845 14.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5868 12.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6908 11.9935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 11.8350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7697 9.7224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2998 9.5640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4038 8.9830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 1.7473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6026 -1.5987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 -1.6902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4441 0.8712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6157 -0.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1897 -0.4095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9819 0.7797 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 2 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 1 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 5 1 0 0 0 0 67 7 1 0 0 0 0 68 11 1 0 0 0 0 69 13 1 0 0 0 0 70 17 1 0 0 0 0 71 19 1 0 0 0 0 72 22 1 0 0 0 0 73 23 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 > CHEM039334 > chemdb > [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCC(=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/h5,7,11,13,17,19,22-23,39,42-47,50-53H,3-4,6,8-10,12,14-16,18,20-21,24-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b7-5+,13-11+,19-17+,23-22+/t39-,42?,43?,44?,45?,46-,47+/m1/s1 > TZUWZPRSKVMDQR-STSVCYGBSA-N > C47H84O16P2 > 967.121 > 966.523460621 > 11 > 149 > 108.0075142160205 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.78 > 10.090215222000001 > -5.32 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 253.5131000000001 > 42 > 0 > 4.61e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-3-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]-2-(octadecanoyloxy)propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > PIP(20:4(8Z,11Z,14Z,17Z)/18:0) $$$$