Mrv1652310031619522D 72 72 0 0 1 0 999 V2000 17.5550 20.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3748 16.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7317 20.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4485 16.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3658 19.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 15.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5425 19.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 15.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1766 18.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1866 15.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3533 18.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0099 15.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9874 17.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4673 14.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4448 17.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2906 14.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0788 16.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7480 13.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2555 16.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5713 13.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7981 17.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0287 13.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9748 17.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8520 13.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6089 16.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3094 12.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0663 15.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1327 12.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7004 14.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5901 11.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1578 14.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4134 11.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7919 13.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8708 11.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3407 11.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4322 9.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9748 10.6200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2493 12.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6941 11.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5193 7.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2059 8.3472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7799 8.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1531 9.1705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7271 9.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4137 9.5364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0726 12.8382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0600 11.9932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5721 7.0665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9453 7.9813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0933 7.7983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8397 9.6279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9877 9.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9874 11.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8820 11.0915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8833 12.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2555 9.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1515 10.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3609 10.3597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6214 10.7256 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.8959 19.3345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1640 17.8557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5362 15.7959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8896 15.6903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5174 17.7501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7856 16.2712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7981 10.6728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2587 7.5239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8925 8.8046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0405 8.6216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4665 8.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6743 9.9023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1003 9.9938 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 2 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 64 23 1 0 0 0 0 65 25 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 > BMDB0009858 > bmdb > [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC(=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/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/h11,13,17,19,23,25,37,40-45,48-52H,3-10,12,14-16,18,20-22,24,26-36H2,1-2H3,(H,53,54)/b13-11-,19-17-,25-23-/t37-,40?,41-,42?,43-,44?,45-/m1/s1 > VSINDPRRAFDFGR-STJYMBHMSA-N > C45H81O13P > 861.104 > 860.541479666 > 9 > 140 > 99.22815880995115 > 0 > 6 > 0 > 0 > [(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-(octadecanoyloxy)propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.37 > 9.68656558 > -6.16 > 0 > 1 > -1 > 12.360530531715522 > 1.833255246203283 > -3.6458130204247565 > 209.50999999999996 > 232.3216000000001 > 39 > 0 > 6.03e-04 g/l > (2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-(octadecanoyloxy)propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > BMDB0009858 > PI(18:3(6Z,9Z,12Z)/18:0) $$$$