Mrv1572004261616002D 76 76 0 0 1 0 999 V2000 -1.6869 -13.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2259 -9.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -13.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0497 -9.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 -13.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4991 -10.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 -14.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3230 -10.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8596 -14.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7723 -11.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -15.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5962 -11.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 -15.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0456 -11.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5822 -15.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8695 -11.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4061 -15.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3188 -12.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8555 -16.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 -16.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9444 -13.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1287 -17.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9526 -17.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3937 -13.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4020 -17.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0193 -14.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2259 -17.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4686 -15.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6752 -18.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0941 -16.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4991 -18.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5435 -16.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9485 -19.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1690 -17.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7723 -19.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6184 -18.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4950 -20.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7682 -21.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3188 -20.4009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2217 -19.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2439 -18.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6378 -21.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9459 -21.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3729 -21.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7243 -23.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9892 -22.6695 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4161 -22.5946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8472 -20.5306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4201 -19.0171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5945 -20.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2108 -21.4711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0648 -21.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7675 -23.8678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9367 -22.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1877 -23.4795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8271 -22.3699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2925 -23.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5350 -22.0703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0456 -19.7522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3937 -21.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6933 -19.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2973 -23.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1513 -22.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -22.7444 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.8431 -22.5197 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.9707 -10.4553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6711 -12.6173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1427 -12.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1205 -13.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1427 -20.3576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9027 -21.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2541 -22.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1080 -22.1452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0324 -23.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 -22.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4594 -23.4185 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 22 1 0 0 0 0 24 21 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 > CHEM039311 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCC)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 > InChI=1S/C47H88O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)59-37-39(61-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)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 > UKEUOFKWEYTMOE-MXTRGAGTSA-N > C47H88O16P2 > 971.153 > 970.55476075 > 11 > 153 > 109.29399622618799 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-(icosanoyloxy)-2-[(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 > 3.57e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-3-(icosanoyloxy)-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > PIP(20:0/18:2(9Z,12Z)) $$$$