Mrv1652310031619502D 72 72 0 0 1 0 999 V2000 15.3434 4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9809 8.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1684 4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3934 9.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5809 5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2184 9.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4059 5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6309 9.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8184 6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4559 9.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6434 6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8684 10.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0559 7.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6934 10.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6434 7.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1059 11.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0559 8.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8809 8.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2934 7.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1184 7.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9309 11.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5309 8.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3434 12.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1184 9.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1684 12.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5309 9.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5809 12.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1184 10.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4059 12.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5309 11.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8184 13.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1184 12.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6434 13.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5309 12.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2934 14.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5309 15.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1184 14.9230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.0559 14.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1184 13.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4368 18.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7224 18.8269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.4368 17.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0079 18.4144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.7224 17.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0079 17.5894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.6434 14.9230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2934 13.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1513 18.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7224 19.6519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1513 17.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2934 18.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7224 16.3519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4684 16.3519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2934 15.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8809 14.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1184 16.3519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5309 14.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2934 17.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2934 16.3519 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.0559 5.6349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8809 7.0638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6434 9.2072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2934 9.2072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5309 7.0638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3559 8.4927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7059 15.6374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4368 19.2394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0079 19.2394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4368 16.7644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7224 18.0019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0079 16.7644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2934 18.0019 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 17 2 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 16 1 0 0 0 0 22 20 2 0 0 0 0 23 21 1 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 37 35 1 0 0 0 0 37 36 1 0 0 0 0 38 33 1 0 0 0 0 39 34 1 0 0 0 0 41 40 1 0 0 0 0 42 40 1 0 0 0 0 43 41 1 0 0 0 0 44 42 1 0 0 0 0 45 43 1 0 0 0 0 45 44 1 0 0 0 0 46 38 2 0 0 0 0 47 39 2 0 0 0 0 48 40 1 0 0 0 0 41 49 1 6 0 0 0 50 42 1 0 0 0 0 43 51 1 1 0 0 0 52 44 1 0 0 0 0 55 35 1 0 0 0 0 55 38 1 0 0 0 0 56 36 1 0 0 0 0 37 57 1 1 0 0 0 57 39 1 0 0 0 0 45 58 1 6 0 0 0 59 53 1 0 0 0 0 59 54 2 0 0 0 0 59 56 1 0 0 0 0 59 58 1 0 0 0 0 60 11 1 0 0 0 0 61 13 1 0 0 0 0 62 17 1 0 0 0 0 63 18 1 0 0 0 0 64 20 1 0 0 0 0 65 22 1 0 0 0 0 37 66 1 1 0 0 0 67 40 1 0 0 0 0 41 68 1 1 0 0 0 69 42 1 0 0 0 0 43 70 1 1 0 0 0 71 44 1 0 0 0 0 45 72 1 1 0 0 0 M END > BMDB0009788 > bmdb > [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)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/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,37,40-45,48-52H,3-10,12,14-16,19,21,23-36H2,1-2H3,(H,53,54)/b13-11-,18-17-,22-20-/t37-,40?,41-,42?,43-,44?,45-/m1/s1 > VZEJFGXIOVVAES-FWGHSELSSA-N > C45H81O13P > 861.104 > 860.541479666 > 9 > 140 > 99.25420338236046 > 0 > 6 > 0 > 0 > [(2R)-3-(hexadecanoyloxy)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.28 > 9.68656558 > -6.12 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462032856 > -3.6458130204247565 > 209.50999999999996 > 232.3216000000001 > 39 > 0 > 6.52e-04 g/l > (2R)-3-(hexadecanoyloxy)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > BMDB0009788 > PI(16:0/20:3(8Z,11Z,14Z)) $$$$