Mrv1652310031619532D 82 82 0 0 1 0 999 V2000 5.7454 10.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2454 4.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 9.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8329 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9829 9.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2454 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 8.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8329 6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2204 8.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2454 7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6329 7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8329 7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2204 7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0079 7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5954 7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9829 6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7704 7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2204 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6329 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4579 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3579 6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8704 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6954 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7704 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1079 6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3579 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9329 6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5329 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3454 7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1204 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1704 7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2954 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5829 7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8829 6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4079 7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2954 7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0579 9.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2954 10.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8829 9.3987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8204 8.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8829 7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3908 11.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6763 12.0651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.3908 10.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9618 11.6526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.6763 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9618 10.8276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4079 9.3987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0579 7.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1052 12.0651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6763 12.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1052 10.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2474 12.0651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6763 9.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8184 11.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9454 11.5421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6454 8.6842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1204 10.1131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2954 8.6842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2474 10.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5329 10.8276 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.4579 7.9697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2454 8.6842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6329 6.5408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5954 8.6842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 6.5408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3579 7.9697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9829 5.1118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2204 4.3974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8704 4.3974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5329 6.5408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7704 4.3974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1204 4.3974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4704 10.1131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3908 12.4776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9618 12.4776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3908 10.0026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6763 11.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9618 10.0026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2474 11.2401 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 2 0 0 0 0 23 18 2 0 0 0 0 24 22 1 0 0 0 0 25 24 1 0 0 0 0 26 23 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 2 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 21 1 0 0 0 0 72 22 1 0 0 0 0 73 23 1 0 0 0 0 74 28 1 0 0 0 0 75 30 1 0 0 0 0 41 76 1 1 0 0 0 77 44 1 0 0 0 0 45 78 1 1 0 0 0 79 46 1 0 0 0 0 47 80 1 1 0 0 0 81 48 1 0 0 0 0 49 82 1 1 0 0 0 M END > BMDB0009910 > bmdb > [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(O)[C@@]1([H])O)OC(=O)CCCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC > InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(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)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,28,30,41,44-49,52-56H,3-10,15-16,20,24-27,29,31-40H2,1-2H3,(H,57,58)/b13-11-,14-12-,19-17-,22-21-,23-18-,30-28-/t41-,44?,45-,46?,47-,48?,49-/m1/s1 > CEVXKPYOEMAOPG-UZDHZUTDSA-N > C49H83O13P > 911.164 > 910.557129731 > 9 > 146 > 103.58699761528176 > 0 > 6 > 0 > 0 > [(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.29 > 10.379075270000001 > -6.38 > 0 > 1 > -1 > 12.360530531715522 > 1.833255246203283 > -3.6458130204247565 > 209.50999999999996 > 254.0754000000001 > 40 > 0 > 3.78e-04 g/l > (2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > BMDB0009910 > PI(22:3(10Z,13Z,16Z)/18:3(6Z,9Z,12Z)) $$$$