Mrv1652310031619552D 70 70 0 0 1 0 999 V2000 -3.6803 13.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3722 8.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3279 12.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5500 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7978 11.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1976 7.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4454 11.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3754 7.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9152 10.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0230 6.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5628 9.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2008 6.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0327 9.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8485 5.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6803 8.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0263 5.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3883 8.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6739 5.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5660 8.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2137 8.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8517 4.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6835 7.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4993 4.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3311 6.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6771 4.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 5.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3247 3.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4486 5.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5025 3.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9184 4.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1501 2.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6835 2.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 0.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1533 1.6806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5660 3.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3279 2.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -0.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 -1.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6445 -0.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7796 -0.2169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7117 -1.0391 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1014 0.2529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7438 3.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 3.1725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -1.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1020 -2.2137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3227 0.3704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5255 0.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4999 -2.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1443 -2.3990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 -3.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0391 2.2231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1871 2.0148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0359 3.1047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9788 0.8668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9755 1.7484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3899 -1.5090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 1.0751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3221 -2.3312 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 1.5449 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.8549 9.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1501 7.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3311 1.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7802 -1.7439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6439 -1.8614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5767 0.7227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 -0.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 -0.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 0.6053 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 1 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 40 38 1 0 0 0 0 42 39 1 0 0 0 0 42 41 1 0 0 0 0 43 40 1 0 0 0 0 43 41 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 41 49 1 6 0 0 0 55 33 1 0 0 0 0 55 36 1 0 0 0 0 56 34 1 0 0 0 0 35 57 1 1 0 0 0 57 37 1 0 0 0 0 42 58 1 1 0 0 0 43 59 1 6 0 0 0 60 50 1 0 0 0 0 60 51 1 0 0 0 0 60 52 2 0 0 0 0 60 58 1 0 0 0 0 61 53 1 0 0 0 0 61 54 2 0 0 0 0 61 56 1 0 0 0 0 61 59 1 0 0 0 0 62 13 1 0 0 0 0 63 15 1 0 0 0 0 35 64 1 1 0 0 0 65 38 1 0 0 0 0 66 39 1 0 0 0 0 67 40 1 0 0 0 0 41 68 1 1 0 0 0 42 69 1 1 0 0 0 43 70 1 1 0 0 0 M END > BMDB0009958 > bmdb > [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])(O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCC > InChI=1S/C43H82O16P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)55-33-35(57-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)34-56-61(53,54)59-43-40(48)38(46)39(47)42(41(43)49)58-60(50,51)52/h13,15,35,38-43,46-49H,3-12,14,16-34H2,1-2H3,(H,53,54)(H2,50,51,52)/b15-13-/t35-,38?,39?,40?,41-,42-,43+/m1/s1 > YQKZSIKHFWQPCD-JSSCZOTRSA-N > C43H82O16P2 > 917.061 > 916.507810556 > 11 > 143 > 101.87353482551079 > 0 > 7 > 0 > 0 > {[(1R,2R,3S)-3-({[(2R)-2-(hexadecanoyloxy)-3-[(11Z)-octadec-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid > 6.08 > 9.397705532 > -4.94 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 231.7593000000001 > 41 > 0 > 1.05e-02 g/l > [(1R,2R,3S)-3-{[(2R)-2-(hexadecanoyloxy)-3-[(11Z)-octadec-11-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid > 0 > BMDB0009958 > PIP(18:1(11Z)/16:0) $$$$