Mrv1572004261615502D 80 80 0 0 1 0 999 V2000 8.6635 16.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 17.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4674 16.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 18.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7085 15.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2328 18.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5124 15.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7955 18.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7535 14.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5993 18.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5574 14.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1620 19.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7985 13.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9658 18.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6024 13.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 19.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1650 14.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3324 19.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9689 13.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5316 14.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8951 19.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2904 15.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6989 19.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8531 15.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2616 20.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6120 16.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0654 20.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8081 16.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6281 20.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5670 17.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4320 20.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1297 18.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9947 21.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8885 18.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7985 20.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4512 19.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7277 21.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0943 22.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5316 21.7669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3612 21.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2100 20.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2454 22.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4310 22.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4564 21.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0387 23.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8277 23.5114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.8531 22.4664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1200 22.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4062 20.5603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8487 21.5822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2200 23.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2708 21.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4354 23.8329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0435 23.7674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5612 25.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5913 24.7975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8575 23.3506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0235 23.3913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1650 21.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8981 22.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7727 20.9780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0133 24.3152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0641 22.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8023 24.5564 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.4608 22.7879 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.1200 14.9911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2358 12.9955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9239 14.8054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2100 13.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4866 15.4088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6570 15.6408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2454 16.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7631 17.7757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2904 22.5559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0344 22.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6167 23.7525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6675 21.6626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2244 24.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6421 22.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2498 23.0291 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 21 1 0 0 0 0 24 22 2 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 2 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 19 69 1 4 0 0 0 70 22 1 0 0 0 0 71 24 1 0 0 0 0 72 28 1 0 0 0 0 73 30 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 > CHEM039271 > chemdb > [H]\C(CCCCC)=C(\[H])CC([H])=C([H])C\C([H])=C(/[H])C\C([H])=C(\[H])CCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)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 > 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/h11,13,17,19,22,24,28,30,39,42-47,50-53H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11+,19-17?,24-22+,30-28-/t39-,42?,43?,44?,45?,46-,47+/m1/s1 > JUNGBTKNDVCWEU-RAWKHMHCSA-N > C47H84O16P2 > 967.121 > 966.523460621 > 11 > 149 > 106.8940090159876 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(5Z,8E,14E)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.83 > 10.090215222000001 > -5.35 > 0 > 1 > -3 > 1.9166523982542731 > 1.0756803498311571 > -3.6477611462617663 > 256.03999999999996 > 253.51310000000012 > 42 > 0 > 4.31e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-[(5Z,8E,14E)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > PIP(18:0/20:4(5Z,8Z,11Z,14Z)) $$$$