Mrv0541 01121511462D 47 47 0 0 0 0 999 V2000 1.7122 -0.5439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7127 0.2808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9984 0.6938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2838 0.2818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2833 -0.5432 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9977 -0.9562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4266 -0.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9971 -1.7810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4314 -0.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9991 1.5190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4274 0.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4306 0.6947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 0.2808 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.8563 0.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 0.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -0.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 1.1058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 0.6930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9997 0.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 1.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9996 1.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9996 2.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7140 1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4285 1.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1430 1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8574 1.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5718 1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2863 1.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0008 1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7142 0.6930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4287 0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4287 -0.5444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1431 0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8575 0.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5720 0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2864 0.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0009 0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7154 0.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4298 0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7115 -2.1935 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7115 -3.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4259 -1.7810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7115 -1.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 -0.5427 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.8603 -0.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 0.2822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 -1.3677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 6 0 0 0 6 8 1 1 0 0 0 5 9 1 6 0 0 0 3 10 1 1 0 0 0 2 11 1 1 0 0 0 4 12 1 1 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 30 1 0 0 0 0 18 20 1 6 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 8 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 9 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 44 47 1 0 0 0 0 M END > CHEBI:84241 > 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate) > A 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. > 3 > PIP2[4',5'](8:0/8:0) > (2R)-3-[(hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propane-1,2-diyl dioctanoate > C25H49O19P3 > 746.56640 > 746.20809 > 0 > CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC > InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20-,21+,22+,23-,24-,25-/m1/s1 > XLNCEHRXXWQMPK-MJUMVPIBSA-N > 9378085 $$$$