Mrv1572004261618472D 73 72 0 0 1 0 999 V2000 1.5691 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5743 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8598 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1453 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4309 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7164 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0019 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2874 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5730 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8585 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8585 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1440 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1440 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4296 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7151 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0006 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2862 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5717 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 6.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4283 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9368 5.3329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7138 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8572 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9368 6.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 4.6184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8572 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 3.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8243 4.6184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 5.4434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1427 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1743 4.6184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 3.7934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 4.6184 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 2.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0019 -1.1566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2888 2.5559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2874 0.9059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1440 -0.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 -0.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 0.9059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 -1.1566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5730 1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8585 2.5559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 0.9059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4296 3.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3493 6.0474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4283 2.9684 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 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 2 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 37 35 1 0 0 0 0 38 36 1 0 0 0 0 43 39 1 0 0 0 0 43 40 1 0 0 0 0 44 41 1 0 0 0 0 44 42 1 0 0 0 0 45 37 1 0 0 0 0 46 38 1 0 0 0 0 47 39 1 0 0 0 0 43 48 1 6 0 0 0 49 45 2 0 0 0 0 50 46 2 0 0 0 0 53 41 1 0 0 0 0 53 45 1 0 0 0 0 54 40 1 0 0 0 0 55 42 1 0 0 0 0 44 56 1 6 0 0 0 56 46 1 0 0 0 0 57 51 1 0 0 0 0 57 52 2 0 0 0 0 57 54 1 0 0 0 0 57 55 1 0 0 0 0 58 11 1 0 0 0 0 59 12 1 0 0 0 0 60 13 1 0 0 0 0 61 14 1 0 0 0 0 62 17 1 0 0 0 0 63 18 1 0 0 0 0 64 19 1 0 0 0 0 65 21 1 0 0 0 0 66 22 1 0 0 0 0 67 23 1 0 0 0 0 68 26 1 0 0 0 0 69 27 1 0 0 0 0 70 28 1 0 0 0 0 71 29 1 0 0 0 0 43 72 1 6 0 0 0 44 73 1 6 0 0 0 M END > CHEM039885 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(\[H])CCCCC(=O)OC[C@]([H])(COP(O)(=O)OC[C@@]([H])(O)CO)OC(=O)CCCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC > InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26-29,43-44,47-48H,3-10,15-16,20,24-25,30-42H2,1-2H3,(H,51,52)/b13-11+,14-12+,19-17+,22-21+,23-18+,28-26+,29-27-/t43-,44+/m0/s1 > FCDCKTDFYQEOAD-GKJKAYPUSA-N > C46H77O10P > 821.086 > 820.525435677 > 6 > 134 > 93.72264971403872 > 0 > 3 > 0 > 0 > [(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-3-[(6Z,9E,12E)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid > 7.98 > 11.960149242666668 > -6.90 > 0 > 0 > -1 > 13.641245576372423 > 1.8907737771908382 > -2.9689647678483633 > 148.82 > 239.93310000000008 > 41 > 0 > 1.03e-04 g/l > (2S)-2,3-dihydroxypropoxy((2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-3-[(6Z,9E,12E)-octadeca-6,9,12-trienoyloxy]propoxy)phosphinic acid > 0 > PG(18:3(6Z,9Z,12Z)/22:4(7Z,10Z,13Z,16Z)) $$$$