Mrv1572004261615422D 74 74 0 0 1 0 999 V2000 3.8933 14.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 13.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7035 14.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 14.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2436 13.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4274 14.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0537 13.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1573 15.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5938 13.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6528 15.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4039 13.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 16.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9440 12.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 16.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7542 12.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 17.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0242 13.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8343 13.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1044 14.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5643 15.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8132 17.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8343 16.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0832 18.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 16.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8933 18.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5643 17.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1634 19.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0242 18.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9735 19.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 18.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2436 20.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7542 19.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0537 20.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0242 20.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4039 22.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4841 23.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2141 22.2606 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3237 21.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4841 20.8574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0048 25.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8489 25.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3812 24.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4457 25.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0693 26.2083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6016 24.8581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7837 21.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6740 20.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7844 24.8581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4725 26.4784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5371 23.7779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6662 25.9383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0772 26.9349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9970 28.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1607 28.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3237 23.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2898 22.6978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1339 21.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9440 23.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7542 21.6370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9134 27.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9780 24.3180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5371 27.5586 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.1339 23.5079 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.6740 14.1533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6740 11.9705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4841 14.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3744 13.2178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6740 22.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6284 25.6683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6930 26.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7575 24.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2898 26.4784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2253 25.3982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8221 25.1282 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 2 0 0 0 0 14 12 1 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 17 2 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 16 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 11 1 0 0 0 0 65 13 1 0 0 0 0 66 17 1 0 0 0 0 67 18 1 0 0 0 0 37 68 1 1 0 0 0 69 40 1 0 0 0 0 70 41 1 0 0 0 0 71 42 1 0 0 0 0 72 43 1 0 0 0 0 44 73 1 1 0 0 0 45 74 1 1 0 0 0 M END > CHEM039245 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)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/C45H84O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)59-37(35-57-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h11,13,17-18,37,40-45,48-51H,3-10,12,14-16,19-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b13-11+,18-17+/t37-,40?,41?,42?,43?,44-,45+/m1/s1 > PDGYWIUVBBIOKN-GVBBCJCQSA-N > C45H84O16P2 > 943.099 > 942.523460621 > 11 > 147 > 104.8188793254345 > 0 > 7 > 0 > 0 > {[(1R,3S)-3-({[(2R)-3-(hexadecanoyloxy)-2-[(11E,14E)-icosa-11,14-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid > 6.59 > 9.924921205333336 > -5.16 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 242.0779000000001 > 42 > 0 > 6.47e-03 g/l > [(1R,3S)-3-{[(2R)-3-(hexadecanoyloxy)-2-[(11E,14E)-icosa-11,14-dienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid > 0 > PIP(16:0/20:2(11Z,14Z)) $$$$