Mrv1652310031619502D 72 72 0 0 1 0 999 V2000 11.1057 9.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2577 11.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6458 10.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7176 10.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4559 9.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9075 11.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9960 10.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3674 10.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8061 10.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5573 10.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3462 11.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0172 9.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1564 10.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2872 9.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6964 11.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0973 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5066 11.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3674 8.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0467 11.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1775 8.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8568 11.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7176 8.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3969 12.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5277 8.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2070 12.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0678 9.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7471 12.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7978 9.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5573 12.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3379 10.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0973 13.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0678 11.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9075 13.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6079 11.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7978 14.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1480 14.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6079 14.1313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.4476 13.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3379 12.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5624 17.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9388 17.8507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.4065 16.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1592 17.5807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.6269 16.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0033 16.7705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.1775 14.5990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5277 12.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3419 17.5807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0947 18.6609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0301 15.9604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5356 18.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4710 15.4203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2577 15.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9119 14.8802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2577 13.6635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8780 15.5345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8780 13.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2237 16.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0678 15.6904 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.2070 10.0776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7471 8.5185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8273 7.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4476 7.2712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7978 7.7389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8780 8.9862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3379 14.9108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.7183 18.1208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.3151 18.3908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2506 15.6904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.7828 17.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8474 15.9604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3797 17.3106 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 18 2 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 2 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 43 41 1 0 0 0 0 44 42 1 0 0 0 0 45 43 1 0 0 0 0 45 44 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 41 49 1 6 0 0 0 50 42 1 0 0 0 0 43 51 1 1 0 0 0 52 44 1 0 0 0 0 55 35 1 0 0 0 0 55 38 1 0 0 0 0 56 36 1 0 0 0 0 37 57 1 1 0 0 0 57 39 1 0 0 0 0 45 58 1 6 0 0 0 59 53 1 0 0 0 0 59 54 2 0 0 0 0 59 56 1 0 0 0 0 59 58 1 0 0 0 0 60 12 1 0 0 0 0 61 14 1 0 0 0 0 62 18 1 0 0 0 0 63 20 1 0 0 0 0 64 24 1 0 0 0 0 65 26 1 0 0 0 0 37 66 1 1 0 0 0 67 40 1 0 0 0 0 41 68 1 1 0 0 0 69 42 1 0 0 0 0 43 70 1 1 0 0 0 71 44 1 0 0 0 0 45 72 1 1 0 0 0 M END > BMDB0009810 > bmdb > [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(O)[C@@]1([H])O > InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,37,40-45,48-52H,3-11,13,15-17,19,21-23,25,27-36H2,1-2H3,(H,53,54)/b14-12-,20-18-,26-24-/t37-,40?,41-,42?,43-,44?,45-/m1/s1 > WSWLAMCUBAIQKH-AHWIJECZSA-N > C45H81O13P > 861.104 > 860.541479666 > 9 > 140 > 99.29868522839247 > 0 > 6 > 0 > 0 > [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.38 > 9.68656558 > -6.16 > 0 > 1 > -1 > 12.360530531715522 > 1.833255246203283 > -3.6458130204247565 > 209.50999999999996 > 232.32160000000007 > 39 > 0 > 5.98e-04 g/l > (2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > BMDB0009810 > PI(18:0/18:3(6Z,9Z,12Z)) $$$$