Mrv1718006181814362D 88 87 0 0 0 0 999 V2000 -2.5006 5.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7874 -5.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 5.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7874 -5.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5019 -4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 3.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5019 -3.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7874 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7874 -2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9295 2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 -2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9295 3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6440 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6440 3.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9295 -2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9295 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0730 3.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -3.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7874 3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7874 2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5019 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5019 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7874 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7874 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0730 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6440 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7381 -2.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -0.2062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5631 -2.9832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9295 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9756 -3.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9756 -2.2687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9295 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8006 -3.6976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5631 -4.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -3.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6756 -2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 -2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -2.2687 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.9295 5.1562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2164 -5.1562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 3.0937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2164 -3.5062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 2.2687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5019 -2.2687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 1.4437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 -1.4437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9295 4.3312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6440 -1.4437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0565 4.6332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -3.0937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0730 4.7437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -4.7437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5019 3.9187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -3.9187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2164 2.6812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9295 -1.8562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2164 1.0312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 -0.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5019 -0.2062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.2062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0730 -1.0312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 1.0312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.6187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1506 -3.6976 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 2 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 18 2 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 2 0 0 0 0 26 24 2 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 2 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 2 0 0 0 0 38 36 2 0 0 0 0 39 37 1 0 0 0 0 40 38 1 0 0 0 0 41 39 1 0 0 0 0 42 40 1 0 0 0 0 46 43 1 0 0 0 0 46 44 1 0 0 0 0 47 45 1 0 0 0 0 48 41 1 0 0 0 0 49 42 1 0 0 0 0 47 50 1 0 0 0 0 47 51 1 0 0 0 0 52 48 2 0 0 0 0 53 49 2 0 0 0 0 54 50 2 0 0 0 0 55 50 1 0 0 0 0 58 43 1 0 0 0 0 58 48 1 0 0 0 0 59 44 1 0 0 0 0 60 45 1 0 0 0 0 46 61 1 0 0 0 0 61 49 1 0 0 0 0 62 56 1 0 0 0 0 62 57 2 0 0 0 0 62 59 1 0 0 0 0 62 60 1 0 0 0 0 63 5 1 0 0 0 0 64 6 1 0 0 0 0 65 7 1 0 0 0 0 66 8 1 0 0 0 0 67 11 1 0 0 0 0 68 12 1 0 0 0 0 69 13 1 0 0 0 0 70 14 1 0 0 0 0 71 17 1 0 0 0 0 72 18 1 0 0 0 0 73 19 1 0 0 0 0 74 20 1 0 0 0 0 75 23 1 0 0 0 0 76 24 1 0 0 0 0 77 25 1 0 0 0 0 78 26 1 0 0 0 0 79 29 1 0 0 0 0 80 30 1 0 0 0 0 81 31 1 0 0 0 0 82 32 1 0 0 0 0 83 35 1 0 0 0 0 84 36 1 0 0 0 0 85 37 1 0 0 0 0 86 38 1 0 0 0 0 46 87 1 6 0 0 0 47 88 1 6 0 0 0 M END > DB11318 > drugbank > [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)CC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC > InChI=1S/C50H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,46-47H,3-4,9-10,15-16,21-22,27-28,33-34,39-45,51H2,1-2H3,(H,54,55)(H,56,57)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t46-,47+/m1/s1 > RJCZACBLQGCNCW-MCEXTTDUSA-N > C50H74NO10P > 880.097 > 879.505034105 > 7 > 136 > 96.15465461058636 > 0 > 3 > 0 > 0 > (2S)-2-amino-3-({[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(4Z,7Z,10Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid > 4.94 > 10.485270865589055 > -6.86 > 0 > 0 > -1 > 2.178396015624121 > 1.4680339991434153 > 9.376604467850063 > 171.67999999999998 > 265.44500000000005 > 40 > 0 > 1.21e-04 g/l > (2S)-2-amino-3-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(4Z,7Z,10Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid > 0 > DB11318 > experimental > 1,2-Docosahexanoyl-sn-glycero-3-phosphoserine > EnBrace HR; EnLyte; Enl; PramLyte > 1,2-docosahexanoyl-sn-glycero-3-phosphoserine calcium $$$$