Mrv1572004261615592D 82 82 0 0 1 0 999 V2000 7.4837 5.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7041 -3.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8601 5.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0805 -3.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0160 4.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3010 -3.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 3.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6773 -3.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5482 2.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8978 -3.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9246 2.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2741 -2.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0805 1.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4946 -3.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4569 1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8709 -2.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6128 0.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0914 -2.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9891 -0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1450 -1.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -3.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9246 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1559 -3.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0805 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8601 -2.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7796 -4.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0160 -3.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 -5.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -3.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 -6.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5482 -4.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 -5.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9246 -5.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1182 -5.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0805 -6.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2096 -7.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1450 -8.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9891 -7.9102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2741 -6.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4569 -6.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0570 -8.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2469 -8.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5971 -8.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 -9.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9769 -9.1351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3271 -9.6029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6505 -7.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6773 -6.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3271 -7.4201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 -7.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4073 -8.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2469 -10.5383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -8.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 -9.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 -8.0438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8332 -10.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4874 -9.9147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0537 -6.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5214 -9.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6128 -7.3702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -9.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8672 -10.2265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6266 -8.6674 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.6773 -10.0706 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.4300 -1.9693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3387 -3.8596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -0.0790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4677 -2.2393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2096 -0.0790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5591 -4.1296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5482 -0.8891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4569 -2.7794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7955 -3.5895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6128 -3.5895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8332 -7.1001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 -7.5760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4368 -8.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1372 -9.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 -9.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7870 -8.9792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0570 -10.3824 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 1 0 0 0 0 14 12 2 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 2 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 12 1 0 0 0 0 67 14 1 0 0 0 0 68 17 1 0 0 0 0 69 18 1 0 0 0 0 70 19 1 0 0 0 0 71 21 1 0 0 0 0 72 22 1 0 0 0 0 73 24 1 0 0 0 0 74 28 1 0 0 0 0 75 30 1 0 0 0 0 39 76 1 6 0 0 0 77 42 1 0 0 0 0 78 43 1 0 0 0 0 79 44 1 0 0 0 0 80 45 1 0 0 0 0 46 81 1 1 0 0 0 47 82 1 1 0 0 0 M END > CHEM039305 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCC(=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)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC > 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/h12,14,17-19,21-22,24,28,30,39,42-47,50-53H,3-11,13,15-16,20,23,25-27,29,31-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b14-12+,19-17+,21-18+,24-22+,30-28+/t39-,42?,43?,44?,45?,46-,47+/m1/s1 > CAEOMFCAIPCPHG-UBDQIJNUSA-N > C47H82O16P2 > 965.105 > 964.507810556 > 11 > 147 > 105.10247535709888 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.63 > 9.728293565333335 > -5.32 > 0 > 1 > -3 > 1.9166523982542731 > 1.0756803498311571 > -3.6477611462617663 > 256.03999999999996 > 254.6297000000001 > 41 > 0 > 4.66e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > PIP(18:2(9Z,12Z)/20:3(5Z,8Z,11Z)) $$$$