Mrv1652310031619512D 76 76 0 0 1 0 999 V2000 4.6184 -6.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1691 4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 -5.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7566 3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 -5.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1691 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 -4.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7566 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 -3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1691 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7566 0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 -2.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1691 -0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 -1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7566 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9316 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 -0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 -0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5191 -1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6941 -1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2816 -2.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4566 -2.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 -0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2191 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 -1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 -3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 -2.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9816 -3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 -5.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 -5.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 -5.0822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5691 -4.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 -3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -6.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -7.2256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2375 -5.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -7.6381 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5230 -6.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -7.2256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9816 -5.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 -3.6533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -5.9881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -7.6381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -5.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -8.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 -5.9881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 -7.9401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 -6.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7441 -4.3677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 -6.5112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 -4.3677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 -7.6381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 -7.2256 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.9941 -0.0809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1691 -1.5099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 -0.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 0.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 1.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 0.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 -0.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 -4.3677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -6.8131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -8.0506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -5.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -6.8131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 -6.8131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -8.0506 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 1 0 0 0 0 15 13 1 0 0 0 0 16 14 2 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 1 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 45 53 1 1 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 14 1 0 0 0 0 63 16 1 0 0 0 0 64 17 1 0 0 0 0 65 19 1 0 0 0 0 66 22 1 0 0 0 0 67 24 1 0 0 0 0 68 28 1 0 0 0 0 69 30 1 0 0 0 0 39 70 1 6 0 0 0 71 42 1 0 0 0 0 43 72 1 1 0 0 0 73 44 1 0 0 0 0 45 74 1 1 0 0 0 75 46 1 0 0 0 0 47 76 1 1 0 0 0 M END > BMDB0009830 > bmdb > [H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=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)CCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC > InChI=1S/C47H83O13P/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/h14,16-17,19,22,24,28,30,39,42-47,50-54H,3-13,15,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b16-14-,19-17-,24-22-,30-28-/t39-,42?,43-,44?,45-,46?,47-/m1/s1 > LQOUCIOTQDTGNO-MPXNLYGTSA-N > C47H83O13P > 887.142 > 886.557129731 > 9 > 144 > 103.01594828454407 > 0 > 6 > 0 > 0 > [(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.46 > 10.213781253333337 > -6.34 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462030662 > -3.6458130204247565 > 209.50999999999996 > 242.64020000000008 > 40 > 0 > 4.10e-04 g/l > (2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > BMDB0009830 > PI(18:1(11Z)/20:3(5Z,8Z,11Z)) $$$$