Mrv1572004261615582D 76 76 0 0 1 0 999 V2000 -14.8500 -6.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -10.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0250 -6.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -10.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6125 -5.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -9.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7875 -5.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -9.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3750 -4.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -8.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5500 -4.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -8.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1375 -3.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -8.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3125 -3.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -8.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9000 -3.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -7.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0750 -3.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6625 -2.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -6.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8375 -2.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -6.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4250 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -5.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6000 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -4.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1875 -1.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -3.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3625 -1.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -3.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 -0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -2.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 -0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 1.0461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2375 -1.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4125 -1.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -0.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 1.0461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -9.6710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -7.5276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -7.5276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -6.8131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 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 1 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 1 0 0 0 0 20 19 1 0 0 0 0 21 18 2 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 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 35 33 1 0 0 0 0 36 34 1 0 0 0 0 39 37 1 0 0 0 0 39 38 1 0 0 0 0 40 35 1 0 0 0 0 41 36 1 0 0 0 0 43 42 1 0 0 0 0 44 42 1 0 0 0 0 46 43 1 0 0 0 0 46 45 1 0 0 0 0 47 44 1 0 0 0 0 47 45 1 0 0 0 0 48 40 2 0 0 0 0 49 41 2 0 0 0 0 50 42 1 0 0 0 0 51 43 1 0 0 0 0 52 44 1 0 0 0 0 53 45 1 0 0 0 0 59 37 1 0 0 0 0 59 40 1 0 0 0 0 60 38 1 0 0 0 0 39 61 1 1 0 0 0 61 41 1 0 0 0 0 46 62 1 1 0 0 0 47 63 1 6 0 0 0 64 54 1 0 0 0 0 64 55 1 0 0 0 0 64 56 2 0 0 0 0 64 62 1 0 0 0 0 65 57 1 0 0 0 0 65 58 2 0 0 0 0 65 60 1 0 0 0 0 65 63 1 0 0 0 0 66 12 1 0 0 0 0 67 14 1 0 0 0 0 68 18 1 0 0 0 0 69 21 1 0 0 0 0 39 70 1 6 0 0 0 71 42 1 0 0 0 0 72 43 1 0 0 0 0 73 44 1 0 0 0 0 74 45 1 0 0 0 0 46 75 1 1 0 0 0 47 76 1 1 0 0 0 M END > CHEM039302 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(OP(O)(O)=O)C1([H])O)OC(=O)CCCCCCCCCCCCCCCCCCC > InChI=1S/C47H88O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h12,14,18,21,39,42-47,50-53H,3-11,13,15-17,19-20,22-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b14-12+,21-18+/t39-,42?,43?,44?,45?,46-,47+/m1/s1 > UMWNZJFAORLGMW-MXTRGAGTSA-N > C47H88O16P2 > 971.153 > 970.55476075 > 11 > 153 > 109.49163740475436 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-(icosanoyloxy)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.96 > 10.814058535333333 > -5.43 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 251.27990000000008 > 44 > 0 > 3.59e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-(icosanoyloxy)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > PIP(18:2(9Z,12Z)/20:0) $$$$