Mrv1572004261615232D 78 78 0 0 1 0 999 V2000 3.4396 8.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7482 -0.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8160 8.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1246 -0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 7.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3450 -0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3482 6.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7214 0.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5041 6.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9418 -0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 5.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3182 0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0364 4.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5387 0.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4128 4.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9150 0.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5687 3.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1355 0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 2.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 2.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9795 -0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2000 -0.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0364 0.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 -1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8160 0.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2645 -1.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 -0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1086 -2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3482 -0.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3291 -2.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5041 -1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7054 -2.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 -2.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 -2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0364 -2.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1655 -4.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 -5.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 -4.7504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7700 -3.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4128 -3.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7972 -5.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 -5.9753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9870 -5.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 -6.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4470 -5.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -6.4430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3936 -3.9403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6332 -3.1301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3373 -4.5721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8774 -6.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -4.2603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7972 -7.3785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3632 -5.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7891 -7.7209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 -6.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0096 -3.6702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4773 -6.1006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5687 -4.2103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1769 -7.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6332 -6.9107 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.4741 1.1906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3827 -0.6997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3482 3.0809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5118 0.9205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1655 3.0809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6032 -0.9698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5041 2.2708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4128 0.3805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7514 -0.4297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5687 -0.4297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7891 -3.9403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6073 -5.3516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3373 -6.7548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1769 -4.8839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2571 -5.8194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0931 -6.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9870 -7.2226 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 2 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 2 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 2 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 45 43 1 0 0 0 0 46 44 1 0 0 0 0 47 45 1 0 0 0 0 47 46 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 43 51 1 6 0 0 0 52 44 1 0 0 0 0 53 45 1 0 0 0 0 54 46 1 0 0 0 0 57 37 1 0 0 0 0 57 40 1 0 0 0 0 58 38 1 0 0 0 0 39 59 1 1 0 0 0 59 41 1 0 0 0 0 47 60 1 6 0 0 0 61 55 1 0 0 0 0 61 56 2 0 0 0 0 61 58 1 0 0 0 0 61 60 1 0 0 0 0 62 12 1 0 0 0 0 63 14 1 0 0 0 0 64 17 1 0 0 0 0 65 18 1 0 0 0 0 66 19 1 0 0 0 0 67 21 1 0 0 0 0 68 22 1 0 0 0 0 69 24 1 0 0 0 0 70 28 1 0 0 0 0 71 30 1 0 0 0 0 39 72 1 6 0 0 0 73 42 1 0 0 0 0 43 74 1 1 0 0 0 75 44 1 0 0 0 0 76 45 1 0 0 0 0 77 46 1 0 0 0 0 47 78 1 1 0 0 0 M END > CHEM039172 > 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])(O)C1([H])O)OC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC > InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21-22,24,28,30,39,42-47,50-54H,3-11,13,15-16,20,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b14-12+,19-17+,21-18+,24-22+,30-28+/t39-,42?,43-,44?,45?,46?,47-/m1/s1 > CQDXWSUINUWFQX-STQRCGGJSA-N > C47H81O13P > 885.126 > 884.541479666 > 9 > 142 > 100.6256004042839 > 0 > 6 > 0 > 0 > [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.14 > 9.851859596666667 > -6.28 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462030662 > -3.6458130204247565 > 209.50999999999996 > 243.75680000000008 > 39 > 0 > 4.62e-04 g/l > (2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > PI(18:2(9Z,12Z)/20:3(5Z,8Z,11Z)) $$$$