Mrv1572004271600372D 72 71 0 0 1 0 999 V2000 15.6671 -5.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3776 -6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6671 -6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3776 -5.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3815 -6.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0921 -5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3815 -7.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0921 -4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0960 -8.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 -4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8105 -7.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5249 -8.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2394 -7.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2394 -6.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9539 -6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9539 -5.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2394 -5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2394 -4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5249 -4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8105 -4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0960 -4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3815 -4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3789 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6671 -4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0934 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6671 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9526 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5224 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2381 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2368 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0947 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3802 -4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4283 -4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3802 -3.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6033 -4.6184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5237 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9513 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1908 -5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1908 -3.9039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5237 -2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9513 -4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6033 -6.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3658 -5.3329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6658 -6.1579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4908 -5.3329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8092 -3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6658 -4.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8408 -5.3329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6658 -2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6658 -5.3329 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.0960 -6.5704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6671 -8.2204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8105 -6.9829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5249 -9.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 -2.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 -4.0954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5249 -6.5704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6684 -6.9829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5249 -5.7454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9539 -4.0954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8105 -5.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0960 -3.2704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9526 -4.5079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3815 -2.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0947 -3.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0158 -5.3329 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 2 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 17 2 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 2 0 0 0 0 22 21 1 0 0 0 0 23 16 1 0 0 0 0 24 22 1 0 0 0 0 25 24 2 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 1 0 0 0 0 31 29 2 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 40 37 1 0 0 0 0 40 38 1 0 0 0 0 41 39 1 0 0 0 0 42 35 1 0 0 0 0 43 36 1 0 0 0 0 44 41 1 0 0 0 0 41 45 1 6 0 0 0 46 42 2 0 0 0 0 47 43 2 0 0 0 0 48 44 2 0 0 0 0 49 44 1 0 0 0 0 52 37 1 0 0 0 0 52 42 1 0 0 0 0 53 38 1 0 0 0 0 54 39 1 0 0 0 0 40 55 1 1 0 0 0 55 43 1 0 0 0 0 56 50 1 0 0 0 0 56 51 2 0 0 0 0 56 53 1 0 0 0 0 56 54 1 0 0 0 0 57 5 1 0 0 0 0 58 7 1 0 0 0 0 59 11 1 0 0 0 0 60 13 1 0 0 0 0 61 14 1 0 0 0 0 62 16 1 0 0 0 0 63 17 1 0 0 0 0 64 18 1 0 0 0 0 65 20 1 0 0 0 0 66 21 1 0 0 0 0 67 24 1 0 0 0 0 68 25 1 0 0 0 0 69 29 1 0 0 0 0 70 31 1 0 0 0 0 40 71 1 1 0 0 0 41 72 1 6 0 0 0 M END > CHEM040890 > chemdb > [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCC(=O)OC[C@]([H])(COP(O)(=O)OC[C@]([H])(N)C(O)=O)OC(=O)CCCCCCC\C([H])=C(/[H])CCCCCC > InChI=1S/C44H72NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,24-25,29,31,40-41H,3-4,6,8-10,12,15,19,22-23,26-28,30,32-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5+,13-11+,16-14+,18-17+,21-20+,25-24+,31-29+/t40-,41+/m1/s1 > VHYFFLCGQMNZNB-JXNKSRNFSA-N > C44H72NO10P > 806.031 > 805.48938452 > 7 > 128 > 91.65221018598533 > 0 > 3 > 0 > 0 > (2S)-2-amino-3-({[(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(9E)-hexadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid > 4.84 > 9.627467158902382 > -6.98 > 0 > 0 > -1 > 2.178396015653344 > 1.468033999170201 > 9.376604467850063 > 171.67999999999998 > 232.2560000000001 > 39 > 0 > 8.46e-05 g/l > (2S)-2-amino-3-{[(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(9E)-hexadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid > 0 > PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)) $$$$