Mrv1652310031619592D 82 82 0 0 1 0 999 V2000 -7.8274 2.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7483 -4.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6990 1.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1067 -4.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3407 1.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3367 -4.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2123 0.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -4.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8539 -0.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9252 -4.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7256 -1.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7968 -3.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3672 -1.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 -3.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2389 -2.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3853 -3.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8805 -2.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3846 -3.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7522 -3.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9823 -4.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0263 -4.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8539 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0840 -5.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9557 -6.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -5.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1857 -6.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4112 -6.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0574 -7.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0528 -6.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2875 -7.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9245 -7.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1592 -8.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5661 -8.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3892 -8.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4378 -8.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3626 -10.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4644 -11.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5927 -10.7437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2609 -9.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 -9.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6455 -12.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9419 -13.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3120 -13.3895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8306 -12.7479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4233 -14.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 -14.1595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9025 -9.8546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8494 -9.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1641 -12.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7568 -13.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 -13.2612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6629 -14.3711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4063 -16.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3495 -15.3144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1560 -15.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6161 -15.8674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6824 -16.3409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4112 -10.8177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5714 -10.6947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4910 -9.6323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6944 -11.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9511 -10.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7196 -15.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0897 -14.8011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5342 -11.9780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5346 -15.1860 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.3861 -15.5710 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.0528 -11.3364 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4385 -3.1127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 -2.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6505 -2.6682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 -2.7422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3938 -4.2981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7962 -3.7795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2343 -11.2623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4605 -13.0045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2382 -14.4161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 -14.0311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0156 -12.6196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1269 -13.5178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9047 -14.9294 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 22 1 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 44 52 1 6 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 12 1 0 0 0 0 71 14 1 0 0 0 0 72 17 1 0 0 0 0 73 18 1 0 0 0 0 74 19 1 0 0 0 0 75 21 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 44 79 1 1 0 0 0 45 80 1 1 0 0 0 81 46 1 0 0 0 0 47 82 1 1 0 0 0 M END > BMDB0010118 > bmdb > [H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCC(=O)OC[C@]([H])(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)[C@@]1([H])O)OC(=O)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC > InChI=1S/C47H87O19P3/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/h12,14,17-19,21,39,42-47,50-52H,3-11,13,15-16,20,22-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b14-12-,19-17-,21-18-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 > YRRDPCZVOYKJMF-SIZYUEQTSA-N > C47H87O19P3 > 1049.115 > 1048.505441575 > 13 > 156 > 111.9386328417502 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.97 > 10.328570847333335 > -4.70 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 263.26940000000013 > 45 > 0 > 2.11e-02 g/l > [(1S,2S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010118 > PIP2(20:1(11Z)/18:2(9Z,12Z)) $$$$