Mrv1572004261616202D 76 76 0 0 1 0 999 V2000 -12.5753 0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 -0.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4470 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3095 -0.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6770 -0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1812 -1.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5487 -1.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4112 -1.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7788 -1.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2829 -2.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6505 -2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 -2.7422 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 -1.0263 -4.0758 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 -8.8539 -4.8908 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 -8.0840 -5.1871 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 0 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 -9.2389 -2.4459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3853 -3.8535 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 1 0 0 0 0 15 13 2 0 0 0 0 16 14 2 0 0 0 0 17 15 1 0 0 0 0 18 17 1 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 21 20 1 0 0 0 0 22 19 1 0 0 0 0 23 21 1 0 0 0 0 24 22 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 35 33 1 0 0 0 0 35 34 1 0 0 0 0 36 31 1 0 0 0 0 37 32 1 0 0 0 0 39 38 1 0 0 0 0 41 38 1 0 0 0 0 41 40 1 0 0 0 0 42 39 1 0 0 0 0 43 40 1 0 0 0 0 43 42 1 0 0 0 0 44 36 2 0 0 0 0 45 37 2 0 0 0 0 46 38 1 0 0 0 0 47 39 1 0 0 0 0 48 40 1 0 0 0 0 57 33 1 0 0 0 0 57 36 1 0 0 0 0 58 34 1 0 0 0 0 35 59 1 6 0 0 0 59 37 1 0 0 0 0 60 42 1 0 0 0 0 43 61 1 6 0 0 0 41 62 1 6 0 0 0 63 49 1 0 0 0 0 63 50 1 0 0 0 0 63 51 2 0 0 0 0 63 60 1 0 0 0 0 64 52 1 0 0 0 0 64 53 1 0 0 0 0 64 54 2 0 0 0 0 64 61 1 0 0 0 0 65 55 1 0 0 0 0 65 56 2 0 0 0 0 65 58 1 0 0 0 0 65 62 1 0 0 0 0 66 13 1 0 0 0 0 67 14 1 0 0 0 0 68 15 1 0 0 0 0 69 16 1 0 0 0 0 35 70 1 6 0 0 0 71 38 1 0 0 0 0 72 39 1 0 0 0 0 73 40 1 0 0 0 0 41 74 1 1 0 0 0 75 42 1 0 0 0 0 43 76 1 1 0 0 0 M END > CHEM039384 > chemdb > [H]\C(CCCCCC)=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)C1([H])O)OC(=O)CCCCCCC\C([H])=C(/[H])CCCCCC > InChI=1S/C43H81O19P3/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)57-33-35(59-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)34-58-65(55,56)62-41-38(46)39(47)42(60-63(49,50)51)43(40(41)48)61-64(52,53)54/h13-16,35,38-43,46-48H,3-12,17-34H2,1-2H3,(H,55,56)(H2,49,50,51)(H2,52,53,54)/b15-13+,16-14+/t35-,38?,39?,40?,41+,42?,43+/m1/s1 > JVIMBLCFNATFHG-DJSILDGJSA-N > C43H81O19P3 > 995.023 > 994.458491382 > 13 > 146 > 106.72749549426337 > 0 > 8 > 0 > 0 > {[(1S,3S)-3-({[(2R)-2-[(9E)-hexadec-9-enoyloxy]-3-[(11E)-octadec-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.04 > 8.912217844 > -4.10 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 243.7488000000001 > 42 > 0 > 7.82e-02 g/l > [(1S,3S)-3-{[(2R)-2-[(9E)-hexadec-9-enoyloxy]-3-[(11E)-octadec-11-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > PIP2(18:1(11Z)/16:1(9Z)) $$$$