Mrv1572004261615352D 78 78 0 0 1 0 999 V2000 -2.5005 7.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5818 1.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3201 7.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0735 1.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6479 6.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7457 2.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1562 5.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2374 3.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 5.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9096 3.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9923 4.5513 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 -3.3201 3.7942 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 -2.8284 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 -2.0088 3.2264 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 -1.5171 2.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 2.6586 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 -0.3697 3.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 3.5103 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 -2.1727 4.6459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1397 3.6996 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 -6.7622 4.8352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 3.9835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8449 1.8069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8614 4.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9416 2.8479 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 2 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 1 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 2 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 44 42 1 0 0 0 0 45 43 1 0 0 0 0 46 44 1 0 0 0 0 47 45 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 43 51 1 6 0 0 0 52 44 1 0 0 0 0 53 45 1 0 0 0 0 54 46 1 0 0 0 0 57 37 1 0 0 0 0 57 40 1 0 0 0 0 58 38 1 0 0 0 0 39 59 1 1 0 0 0 59 41 1 0 0 0 0 47 60 1 6 0 0 0 61 55 1 0 0 0 0 61 56 2 0 0 0 0 61 58 1 0 0 0 0 61 60 1 0 0 0 0 62 11 1 0 0 0 0 63 13 1 0 0 0 0 64 14 1 0 0 0 0 65 16 1 0 0 0 0 66 17 1 0 0 0 0 67 19 1 0 0 0 0 68 22 1 0 0 0 0 69 23 1 0 0 0 0 70 27 1 0 0 0 0 71 29 1 0 0 0 0 39 72 1 6 0 0 0 73 42 1 0 0 0 0 43 74 1 1 0 0 0 75 44 1 0 0 0 0 76 45 1 0 0 0 0 77 46 1 0 0 0 0 47 78 1 1 0 0 0 M END > CHEM039213 > chemdb > [H]\C(CCCCCC)=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/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,22-23,27,29,39,42-47,50-54H,3-10,12,15,18,20-21,24-26,28,30-38H2,1-2H3,(H,55,56)/b13-11+,16-14+,19-17+,23-22+,29-27+/t39-,42?,43-,44?,45?,46?,47-/m1/s1 > ZNKMZGVZAZCFHT-PPXCYNFZSA-N > C47H81O13P > 885.126 > 884.541479666 > 9 > 142 > 101.6270397311642 > 0 > 6 > 0 > 0 > [(2R)-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-2-[(11E)-octadec-11-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.14 > 9.851859596666667 > -6.28 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462031275 > -3.6458130204247565 > 209.50999999999996 > 243.75680000000008 > 39 > 0 > 4.64e-04 g/l > (2R)-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-2-[(11E)-octadec-11-enoyloxy]propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > PI(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)) $$$$