Mrv1572004261615512D 72 72 0 0 1 0 999 V2000 3.9553 10.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5976 9.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1451 10.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7875 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 10.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5175 8.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7949 10.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7073 7.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2548 9.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4373 7.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4447 9.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6271 7.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 9.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3571 6.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 9.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5470 6.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4456 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2769 5.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 8.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4668 5.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 7.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1967 4.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4456 6.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3866 4.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9857 6.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1166 3.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 5.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3064 3.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2558 4.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0364 2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9857 3.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2263 2.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5258 3.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9562 1.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5258 1.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7958 -0.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0659 0.4861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2558 2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1461 1.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9134 -2.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2897 -2.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7574 -1.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 -1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5102 -2.5262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9779 -1.1760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4456 2.3570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6060 2.0452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6929 -2.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4456 -3.6064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3811 -0.9059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 -1.4460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8526 -3.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7677 -4.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1983 -4.6865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 0.7979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0693 0.7143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7958 1.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9857 -0.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8760 0.6420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1135 -3.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8220 -0.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0424 -3.8764 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.4456 0.1743 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1746 8.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 10.3084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2558 0.3302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0693 -3.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6661 -3.3363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6015 -0.6359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2694 -2.2561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1338 -1.9861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1983 -0.9059 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 1 0 0 0 0 15 13 2 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 18 1 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 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 37 35 1 0 0 0 0 37 36 1 0 0 0 0 38 33 1 0 0 0 0 39 34 1 0 0 0 0 41 40 1 0 0 0 0 42 40 1 0 0 0 0 44 41 1 0 0 0 0 44 43 1 0 0 0 0 45 42 1 0 0 0 0 45 43 1 0 0 0 0 46 38 2 0 0 0 0 47 39 2 0 0 0 0 48 40 1 0 0 0 0 49 41 1 0 0 0 0 50 42 1 0 0 0 0 51 43 1 0 0 0 0 57 35 1 0 0 0 0 57 38 1 0 0 0 0 58 36 1 0 0 0 0 37 59 1 1 0 0 0 59 39 1 0 0 0 0 44 60 1 1 0 0 0 45 61 1 6 0 0 0 62 52 1 0 0 0 0 62 53 1 0 0 0 0 62 54 2 0 0 0 0 62 60 1 0 0 0 0 63 55 1 0 0 0 0 63 56 2 0 0 0 0 63 58 1 0 0 0 0 63 61 1 0 0 0 0 64 13 1 0 0 0 0 65 15 1 0 0 0 0 37 66 1 1 0 0 0 67 40 1 0 0 0 0 68 41 1 0 0 0 0 69 42 1 0 0 0 0 70 43 1 0 0 0 0 44 71 1 1 0 0 0 45 72 1 1 0 0 0 M END > CHEM039275 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(=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)CCCCCCCCCCCCCCCCC > InChI=1S/C45H86O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h13,15,37,40-45,48-51H,3-12,14,16-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b15-13+/t37-,40?,41?,42?,43?,44-,45+/m1/s1 > QLAFCMPTICKMJT-XLJDYNHSSA-N > C45H86O16P2 > 945.115 > 944.539110685 > 11 > 149 > 106.72482604177442 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-[(11E)-octadec-11-enoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.58 > 10.286842861999999 > -5.23 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 240.9613000000001 > 43 > 0 > 5.62e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-3-[(11E)-octadec-11-enoyloxy]-2-(octadecanoyloxy)propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > PIP(18:1(11Z)/18:0) $$$$