Mrv1572004261615322D 78 78 0 0 1 0 999 V2000 3.2323 -5.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6792 -2.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5023 -4.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2193 -1.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 -3.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9493 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2323 -2.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4894 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6922 -2.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2193 0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 -1.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7594 0.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4221 -0.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4894 1.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6922 -0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0294 2.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1521 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7594 3.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4221 1.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 1.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9493 3.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0719 1.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5318 2.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6792 4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2783 2.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8691 4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 2.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5990 4.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5484 3.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7889 5.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5189 5.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 4.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0590 6.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3585 5.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7889 7.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3585 7.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6286 9.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8986 8.4155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0885 6.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9788 7.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6989 7.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3226 7.9701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0806 7.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1666 8.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2366 8.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3871 9.0503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2783 6.5446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 6.8564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 6.6199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1021 7.7001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7043 7.1600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7903 9.3204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0161 8.7803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2783 10.9101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3279 10.4006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6286 7.0123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 9.3510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7087 8.2596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2312 9.8605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5484 10.1305 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.5695 0.7759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6792 1.8673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3419 0.3082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2995 3.7382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2323 1.3995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4092 2.6468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8019 0.9318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8019 3.1145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6286 2.6468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2618 3.7382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 9.0391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4785 7.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9462 8.5102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8602 7.9701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 8.2402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3925 9.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0107 9.5904 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 2 0 0 0 0 20 19 1 0 0 0 0 21 18 2 0 0 0 0 22 20 1 0 0 0 0 23 22 2 0 0 0 0 24 21 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 2 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 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 53 45 1 0 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 12 1 0 0 0 0 63 14 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 21 1 0 0 0 0 68 22 1 0 0 0 0 69 23 1 0 0 0 0 70 27 1 0 0 0 0 71 29 1 0 0 0 0 39 72 1 6 0 0 0 73 42 1 0 0 0 0 43 74 1 1 0 0 0 75 44 1 0 0 0 0 76 45 1 0 0 0 0 77 46 1 0 0 0 0 47 78 1 1 0 0 0 M END > CHEM039201 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(O)C1([H])O > InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21-23,27,29,39,42-47,50-54H,3-11,13,15-16,20,24-26,28,30-38H2,1-2H3,(H,55,56)/b14-12+,19-17+,21-18+,23-22+,29-27+/t39-,42?,43-,44?,45?,46?,47-/m1/s1 > LFLTUEYGXIOFMJ-INIKGRJCSA-N > C47H81O13P > 885.126 > 884.541479666 > 9 > 142 > 101.08562746645761 > 0 > 6 > 0 > 0 > [(2R)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.15 > 9.851859596666667 > -6.28 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462031275 > -3.6458130204247565 > 209.50999999999996 > 243.75680000000008 > 39 > 0 > 4.62e-04 g/l > (2R)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > PI(20:3(5Z,8Z,11Z)/18:2(9Z,12Z)) $$$$