Mrv1652310031619522D 74 74 0 0 1 0 999 V2000 -1.7092 1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2934 0.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 1.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5789 0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 2.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8644 0.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1382 2.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1499 0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 2.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4355 0.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5671 2.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7210 0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2816 2.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0065 0.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2816 1.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9961 1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 0.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9961 0.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8631 0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2816 0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8631 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2816 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5671 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5671 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 -3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1382 -3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 -4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 -5.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 -6.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 -6.1579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1382 -4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 -4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4862 -6.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8987 -6.7914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6612 -6.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4862 -7.5059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2487 -6.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6612 -7.5059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8526 -4.9204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 -4.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8987 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7237 -6.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8987 -8.2204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 -6.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 -9.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 -8.2204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 -4.9204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 -7.3954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 -5.7454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 -8.2204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 -8.2204 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 2.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1382 3.7421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5671 3.7421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9961 2.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 1.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 1.2671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 0.0296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 0.4421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 -6.5704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3112 -6.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3112 -7.5059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8362 -6.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0737 -6.7914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8362 -7.5059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0737 -8.2204 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 2 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 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 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 5 1 0 0 0 0 61 7 1 0 0 0 0 62 11 1 0 0 0 0 63 13 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 20 1 0 0 0 0 37 68 1 6 0 0 0 69 40 1 0 0 0 0 41 70 1 1 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 M END > BMDB0009864 > bmdb > [H]\C(CC)=C(/[H])C\C([H])=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)CCCCCCC\C([H])=C(\[H])CCCCCCCC > InChI=1S/C45H79O13P/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/h5,7,11,13,17-20,37,40-45,48-52H,3-4,6,8-10,12,14-16,21-36H2,1-2H3,(H,53,54)/b7-5-,13-11-,19-17-,20-18-/t37-,40?,41-,42?,43-,44?,45-/m1/s1 > CIBWCGFXPGNENM-QNDQTUJESA-N > C45H79O13P > 859.088 > 858.525829602 > 9 > 138 > 97.37020127201211 > 0 > 6 > 0 > 0 > [(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 6.89 > 9.324643923333337 > -6.08 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462032856 > -3.6458130204247565 > 209.50999999999996 > 233.43820000000008 > 38 > 0 > 7.21e-04 g/l > (2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > BMDB0009864 > PI(18:3(9Z,12Z,15Z)/18:1(9Z)) $$$$