Mrv1572004261615352D 80 80 0 0 1 0 999 V2000 -0.2058 -1.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1548 6.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 -0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3352 6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9416 -0.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8435 5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2694 0.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0239 5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5322 5.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4168 0.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7126 5.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2363 0.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2209 4.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 1.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4013 4.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0724 2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0735 5.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4002 3.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2540 5.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9085 3.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9261 6.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 3.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1066 6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 4.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7788 7.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 4.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9592 7.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2859 4.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6314 7.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6138 5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8118 8.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 8.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 7.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6645 8.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0419 7.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3366 9.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 9.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0419 11.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3697 10.6079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2859 8.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5171 9.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 9.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8089 9.9219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3894 9.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7143 10.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 10.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9572 11.0693 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1055 8.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0253 9.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2411 8.6106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 9.5941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 9.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 11.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 10.9053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 12.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3484 12.5445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2058 9.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 11.4596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1893 10.5132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8626 11.8888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 12.2166 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 1.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 0.2928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2529 2.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5653 6.0654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2198 3.2264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7622 4.8352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7611 2.9425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 5.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5336 4.8352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 5.7815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8614 11.2703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 9.1023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4713 10.4136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6323 10.0858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0518 10.2497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2001 11.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6196 11.5610 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 1 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 18 2 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 2 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 2 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 37 35 1 0 0 0 0 38 36 1 0 0 0 0 41 39 1 0 0 0 0 41 40 1 0 0 0 0 42 37 1 0 0 0 0 43 38 1 0 0 0 0 45 44 1 0 0 0 0 46 44 1 0 0 0 0 47 45 1 0 0 0 0 48 46 1 0 0 0 0 49 47 1 0 0 0 0 49 48 1 0 0 0 0 50 42 2 0 0 0 0 51 43 2 0 0 0 0 52 44 1 0 0 0 0 45 53 1 6 0 0 0 54 46 1 0 0 0 0 55 47 1 0 0 0 0 56 48 1 0 0 0 0 59 39 1 0 0 0 0 59 42 1 0 0 0 0 60 40 1 0 0 0 0 41 61 1 1 0 0 0 61 43 1 0 0 0 0 49 62 1 6 0 0 0 63 57 1 0 0 0 0 63 58 2 0 0 0 0 63 60 1 0 0 0 0 63 62 1 0 0 0 0 64 11 1 0 0 0 0 65 13 1 0 0 0 0 66 17 1 0 0 0 0 67 18 1 0 0 0 0 68 19 1 0 0 0 0 69 20 1 0 0 0 0 70 23 1 0 0 0 0 71 25 1 0 0 0 0 72 29 1 0 0 0 0 73 31 1 0 0 0 0 41 74 1 6 0 0 0 75 44 1 0 0 0 0 45 76 1 1 0 0 0 77 46 1 0 0 0 0 78 47 1 0 0 0 0 79 48 1 0 0 0 0 49 80 1 1 0 0 0 M END > CHEM039216 > chemdb > [H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCC\C([H])=C(/[H])C\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])(O)[C@@]([H])(O)C1([H])O > InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23,25,29,31,41,44-49,52-56H,3-10,12,14-16,21-22,24,26-28,30,32-40H2,1-2H3,(H,57,58)/b13-11+,19-17+,20-18+,25-23+,31-29+/t41-,44?,45-,46?,47?,48?,49-/m1/s1 > RTWKIHCPJYUXKC-ZGIKMREUSA-N > C49H85O13P > 913.18 > 912.572779795 > 9 > 148 > 105.94172013958224 > 0 > 6 > 0 > 0 > [(2R)-2-[(11E)-icos-11-enoyloxy]-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.57 > 10.740996926666668 > -6.47 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462031275 > -3.6458130204247565 > 209.50999999999996 > 252.9588000000001 > 41 > 0 > 3.12e-04 g/l > (2R)-2-[(11E)-icos-11-enoyloxy]-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > PI(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)) $$$$