Mrv1572004261616372D 86 86 0 0 1 0 999 V2000 6.1521 -2.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1082 -4.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3325 -2.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5999 -4.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8408 -2.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2721 -3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0212 -2.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7638 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5295 -1.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4360 -2.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7099 -1.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9277 -1.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2182 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5999 -0.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3987 -1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0916 -0.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9069 -0.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7638 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 0.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9443 0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0765 0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 1.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6164 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3878 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7969 1.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4691 2.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5352 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6495 2.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0269 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3217 3.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 2.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8134 3.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1908 2.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4856 4.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0269 4.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1908 6.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5187 5.6087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8630 3.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6660 4.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1773 7.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5148 8.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0290 9.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9343 8.2449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6095 9.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3665 9.5562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0435 3.6214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1743 4.0946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0826 7.0975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7577 8.0810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7860 9.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5178 8.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8621 10.1493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4329 9.0644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3070 10.2050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2905 11.5299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1363 11.3592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3217 6.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4075 6.1141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3548 4.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6826 7.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3382 5.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9470 9.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4612 10.3757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5968 7.7532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1899 9.3923 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 10.8675 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.5021 6.9336 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 -2.3405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7473 -1.5835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 -0.1639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7804 -0.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0874 -0.4478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2556 1.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0543 0.4985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4525 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 0.2146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2405 2.3912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 5.7034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4202 7.5893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8524 8.9005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1236 9.8840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6914 8.5727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2719 8.7366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7041 10.0479 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 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 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 45 42 1 0 0 0 0 45 44 1 0 0 0 0 46 43 1 0 0 0 0 47 44 1 0 0 0 0 47 46 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 61 37 1 0 0 0 0 61 40 1 0 0 0 0 62 38 1 0 0 0 0 39 63 1 6 0 0 0 63 41 1 0 0 0 0 64 46 1 0 0 0 0 47 65 1 6 0 0 0 45 66 1 6 0 0 0 67 53 1 0 0 0 0 67 54 1 0 0 0 0 67 55 2 0 0 0 0 67 64 1 0 0 0 0 68 56 1 0 0 0 0 68 57 1 0 0 0 0 68 58 2 0 0 0 0 68 65 1 0 0 0 0 69 59 1 0 0 0 0 69 60 2 0 0 0 0 69 62 1 0 0 0 0 69 66 1 0 0 0 0 70 11 1 0 0 0 0 71 12 1 0 0 0 0 72 13 1 0 0 0 0 73 14 1 0 0 0 0 74 17 1 0 0 0 0 75 18 1 0 0 0 0 76 19 1 0 0 0 0 77 21 1 0 0 0 0 78 22 1 0 0 0 0 79 23 1 0 0 0 0 39 80 1 6 0 0 0 81 42 1 0 0 0 0 82 43 1 0 0 0 0 83 44 1 0 0 0 0 45 84 1 1 0 0 0 85 46 1 0 0 0 0 47 86 1 1 0 0 0 M END > CHEM039442 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)C1([H])O > InChI=1S/C47H83O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)61-37-39(63-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11-14,17-19,21-23,39,42-47,50-52H,3-10,15-16,20,24-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11+,14-12+,19-17+,21-18+,23-22+/t39-,42?,43?,44?,45+,46?,47+/m1/s1 > MJOFGZUEKAZNQV-NMOLNBDWSA-N > C47H83O19P3 > 1045.083 > 1044.474141447 > 13 > 152 > 108.94710615682905 > 0 > 8 > 0 > 0 > {[(1S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.90 > 9.604727533999998 > -4.52 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 265.50260000000014 > 43 > 0 > 3.16e-02 g/l > [(1S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > PIP2(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)) $$$$