Mrv1572004261615452D 68 68 0 0 1 0 999 V2000 3.7601 10.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3665 8.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9436 10.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5500 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4332 9.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2438 7.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 9.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4273 7.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1063 9.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1211 6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2898 9.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3045 6.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2205 8.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9983 5.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 8.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1818 5.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5474 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8756 4.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2412 7.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0590 4.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7515 6.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7528 3.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4453 6.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9363 3.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9557 5.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6301 3.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6495 4.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8136 2.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1598 3.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5074 2.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0577 1.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2619 0.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5681 1.1193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8536 3.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6908 2.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2886 -1.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6404 -2.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 -0.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2436 -0.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1257 -1.7701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4046 -0.4432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0371 3.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1805 2.6515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0546 -1.8722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7582 -2.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8189 -0.2391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0096 -0.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1605 -2.9791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 -3.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5382 -3.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4247 1.5318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 1.3940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3639 2.5336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4453 0.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3846 1.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7739 -2.2805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2868 0.3733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6561 -3.0970 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 0.8836 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0857 7.9551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3433 9.6051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7515 1.0015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4064 -2.3825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0079 -2.5867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 0.0671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8918 -1.4639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 -1.2598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3614 -0.1370 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 2 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 1 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 33 31 1 0 0 0 0 33 32 1 0 0 0 0 34 29 1 0 0 0 0 35 30 1 0 0 0 0 37 36 1 0 0 0 0 38 36 1 0 0 0 0 40 37 1 0 0 0 0 40 39 1 0 0 0 0 41 38 1 0 0 0 0 41 39 1 0 0 0 0 42 34 2 0 0 0 0 43 35 2 0 0 0 0 44 36 1 0 0 0 0 45 37 1 0 0 0 0 46 38 1 0 0 0 0 47 39 1 0 0 0 0 53 31 1 0 0 0 0 53 34 1 0 0 0 0 54 32 1 0 0 0 0 33 55 1 1 0 0 0 55 35 1 0 0 0 0 40 56 1 1 0 0 0 41 57 1 6 0 0 0 58 48 1 0 0 0 0 58 49 1 0 0 0 0 58 50 2 0 0 0 0 58 56 1 0 0 0 0 59 51 1 0 0 0 0 59 52 2 0 0 0 0 59 54 1 0 0 0 0 59 57 1 0 0 0 0 60 13 1 0 0 0 0 61 15 1 0 0 0 0 33 62 1 1 0 0 0 63 36 1 0 0 0 0 64 37 1 0 0 0 0 65 38 1 0 0 0 0 66 39 1 0 0 0 0 40 67 1 1 0 0 0 41 68 1 1 0 0 0 M END > CHEM039255 > chemdb > [H]\C(CCCCCC)=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])(OP(O)(O)=O)C1([H])O)OC(=O)CCCCCCCCCCCCCCC > InChI=1S/C41H78O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h13,15,33,36-41,44-47H,3-12,14,16-32H2,1-2H3,(H,51,52)(H2,48,49,50)/b15-13+/t33-,36?,37?,38?,39?,40-,41+/m1/s1 > QNYMBSGYJKWSEC-LHHQNGKQSA-N > C41H78O16P2 > 889.007 > 888.476510428 > 11 > 137 > 98.28334919331385 > 0 > 7 > 0 > 0 > {[(1R,3S)-3-({[(2R)-3-[(9E)-hexadec-9-enoyloxy]-2-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid > 5.59 > 8.508568202 > -4.75 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 222.5573000000001 > 39 > 0 > 1.59e-02 g/l > [(1R,3S)-3-{[(2R)-3-[(9E)-hexadec-9-enoyloxy]-2-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid > 0 > PIP(16:1(9Z)/18:0) $$$$