Mrv1652310031619522D 70 70 0 0 1 0 999 V2000 13.1582 20.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5019 16.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3417 20.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 16.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0355 20.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8287 15.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2189 19.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 15.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9127 19.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1556 15.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0962 19.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9722 15.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7900 18.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4825 14.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3003 17.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2990 14.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9941 16.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8094 14.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5045 16.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6259 14.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3210 16.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1362 13.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6272 17.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9528 13.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4437 17.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4631 13.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9541 16.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2797 13.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6479 15.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7900 12.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1582 15.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6065 12.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8520 14.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1169 11.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5665 12.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7706 10.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2603 11.5787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3624 13.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9334 12.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0130 9.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6612 9.5689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.2469 9.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5434 10.3855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1291 10.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7773 10.6917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1789 13.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2396 12.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1309 8.2421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4273 9.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5987 8.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1916 10.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3630 10.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1996 12.5805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1273 12.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0562 12.9930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5872 11.0483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4437 11.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6594 11.5082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8934 11.8144 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.5859 19.7108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9735 18.1787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1776 16.7644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1983 15.4680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0768 11.6966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7791 8.7524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3094 10.0793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4809 9.6710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8951 9.8751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0112 10.9979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4255 11.2020 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 16 1 0 0 0 0 19 17 2 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 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 11 1 0 0 0 0 61 13 1 0 0 0 0 62 17 1 0 0 0 0 63 19 1 0 0 0 0 37 64 1 1 0 0 0 65 40 1 0 0 0 0 41 66 1 1 0 0 0 67 42 1 0 0 0 0 43 68 1 1 0 0 0 69 44 1 0 0 0 0 45 70 1 1 0 0 0 M END > BMDB0009847 > bmdb > [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)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCCCC > InChI=1S/C45H83O13P/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/h11,13,17,19,37,40-45,48-52H,3-10,12,14-16,18,20-36H2,1-2H3,(H,53,54)/b13-11-,19-17-/t37-,40?,41-,42?,43-,44?,45-/m1/s1 > AXGVJUACAGEWGQ-PJTPMVMWSA-N > C45H83O13P > 863.12 > 862.557129731 > 9 > 142 > 99.9225423965847 > 0 > 6 > 0 > 0 > [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.62 > 10.04848723666667 > -6.17 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462032856 > -3.6458130204247565 > 209.50999999999996 > 231.2050000000001 > 40 > 0 > 5.86e-04 g/l > (2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > BMDB0009847 > PI(18:2(9Z,12Z)/18:0) $$$$