Mrv1652310031619512D 78 78 0 0 1 0 999 V2000 16.4704 7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 15.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0579 7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 15.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2329 7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 14.3999 0.0000 C 0 0 0 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 2.8579 13.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9954 8.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 12.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5829 9.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 12.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9954 10.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 11.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8204 10.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 10.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2329 10.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 10.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8204 11.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9954 11.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 10.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5829 12.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9204 10.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7579 12.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 9.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3454 11.5421 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 11.5204 11.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 8.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1079 10.8276 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 11.5204 10.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1079 9.3987 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 11.5204 8.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2829 6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5204 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 2 0 0 0 0 0 0 0 0 0 9.0454 7.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1079 7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8059 1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5204 1.9224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0914 1.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5204 2.7474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0914 2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8059 3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6329 6.5408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2829 7.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8059 0.6849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2349 1.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3770 1.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2349 3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3770 3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9329 3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2349 4.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8704 7.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1079 5.1118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5204 7.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8059 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5204 4.3974 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.7579 9.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5829 10.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 11.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 10.1131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0579 10.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2329 12.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9954 12.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3454 12.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1079 12.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2829 10.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6954 5.8263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5204 1.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2349 2.3349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3770 2.3349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8059 2.3349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0914 3.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5204 3.5724 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 21 1 0 0 0 0 24 22 2 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 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 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 45 53 1 1 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 6 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 24 1 0 0 0 0 70 28 1 0 0 0 0 71 30 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 45 76 1 1 0 0 0 77 46 1 0 0 0 0 47 78 1 1 0 0 0 M END > BMDB0009832 > 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])(O)[C@@]1([H])O)OC(=O)CCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC > InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,22,24,28,30,39,42-47,50-54H,3-10,12,15,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b13-11-,16-14-,19-17-,24-22-,30-28-/t39-,42?,43-,44?,45-,46?,47-/m1/s1 > SSZPKZKUQCKMKS-NFGMYGPVSA-N > C47H81O13P > 885.126 > 884.541479666 > 9 > 142 > 101.18017696675116 > 0 > 6 > 0 > 0 > [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.14 > 9.851859596666667 > -6.28 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462030662 > -3.6458130204247565 > 209.50999999999996 > 243.75680000000008 > 39 > 0 > 4.63e-04 g/l > (2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > BMDB0009832 > PI(18:1(11Z)/20:4(5Z,8Z,11Z,14Z)) $$$$