Mrv1652310031619522D 78 78 0 0 1 0 999 V2000 -11.9637 9.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9811 2.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0920 9.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8528 3.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4504 8.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0829 3.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5787 7.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9545 4.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9371 7.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1846 4.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0654 6.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 4.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4238 5.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2270 4.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6539 6.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3553 5.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0123 5.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 5.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2423 5.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1140 6.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3441 7.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2158 7.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 6.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4458 8.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6119 7.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3175 8.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7402 7.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5476 9.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0986 8.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4192 10.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2270 9.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6493 10.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4147 9.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5210 11.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2863 10.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7510 11.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9279 11.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6227 12.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3129 13.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8262 14.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9545 13.7316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7996 11.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8528 12.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7761 13.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2947 13.8614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0389 13.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9983 14.6313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3353 14.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 14.7597 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0297 12.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2112 12.1017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 12.4498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1096 13.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5575 12.7065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 15.2729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1502 14.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7996 16.4729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7429 15.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4412 12.3981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 14.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7245 13.4353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 15.5296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9279 15.6579 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -11.8354 6.1007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6713 3.5076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5522 5.0634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 4.1003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1406 4.8412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7668 5.2116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6007 5.4339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0235 6.8415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0829 12.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 13.0915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 14.5030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8539 13.4764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4797 13.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6316 14.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 15.4013 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 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 20 1 0 0 0 0 22 21 1 0 0 0 0 23 18 2 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 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 47 55 1 1 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 12 1 0 0 0 0 66 13 1 0 0 0 0 67 14 1 0 0 0 0 68 17 1 0 0 0 0 69 18 1 0 0 0 0 70 19 1 0 0 0 0 71 23 1 0 0 0 0 41 72 1 6 0 0 0 73 44 1 0 0 0 0 45 74 1 1 0 0 0 75 46 1 0 0 0 0 47 76 1 1 0 0 0 77 48 1 0 0 0 0 49 78 1 1 0 0 0 M END > BMDB0009856 > bmdb > [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\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)[C@@]1([H])O > InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,23,41,44-49,52-56H,3-10,15-16,20-22,24-40H2,1-2H3,(H,57,58)/b13-11-,14-12-,19-17-,23-18-/t41-,44?,45-,46?,47-,48?,49-/m1/s1 > SUMPVXIOAXRBIM-DEKNEGPBSA-N > C49H87O13P > 915.196 > 914.588429859 > 9 > 150 > 106.02007571368542 > 0 > 6 > 0 > 0 > [(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.80 > 11.102918583333338 > -6.51 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462032856 > -3.6458130204247565 > 209.50999999999996 > 251.84220000000008 > 42 > 0 > 2.81e-04 g/l > (2R)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > BMDB0009856 > PI(18:2(9Z,12Z)/22:2(13Z,16Z)) $$$$