Mrv1572004261616012D 76 76 0 0 1 0 999 V2000 4.6098 -8.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2976 -7.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4815 -7.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0676 -7.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7115 -6.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1959 -6.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5832 -6.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9658 -6.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8133 -5.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0941 -5.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 -5.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8641 -5.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9150 -4.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9924 -4.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7867 -3.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3508 -3.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0168 -3.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4791 -3.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8884 -2.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1185 -2.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8375 -2.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0098 -1.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7797 -1.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9658 -1.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9081 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3242 -1.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 -0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4525 -0.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8063 0.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8109 0.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5763 0.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9392 0.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7046 1.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2976 1.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4745 1.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4259 2.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5011 3.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3994 4.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2710 4.1416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6028 2.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7843 2.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3302 4.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5153 4.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8489 5.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7375 5.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2189 5.2635 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5525 5.7768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9612 3.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0144 2.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6266 3.5953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9967 3.8519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6638 4.8785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4412 6.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 4.2316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2438 5.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3668 4.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0144 7.1050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7010 6.1618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3728 3.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7578 5.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9127 3.6229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 5.3918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0711 6.4184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8854 4.7502 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.8861 6.2901 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.7623 -4.0821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5809 -4.1562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3752 -4.1562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5301 -2.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0410 4.4379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 3.7236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7003 4.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3675 5.6485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9226 6.0334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0339 5.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2562 6.5467 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 22 1 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 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 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 46 43 1 0 0 0 0 46 45 1 0 0 0 0 47 44 1 0 0 0 0 47 45 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 51 43 1 0 0 0 0 52 44 1 0 0 0 0 53 45 1 0 0 0 0 59 37 1 0 0 0 0 59 40 1 0 0 0 0 60 38 1 0 0 0 0 39 61 1 1 0 0 0 61 41 1 0 0 0 0 46 62 1 1 0 0 0 47 63 1 6 0 0 0 64 54 1 0 0 0 0 64 55 1 0 0 0 0 64 56 2 0 0 0 0 64 62 1 0 0 0 0 65 57 1 0 0 0 0 65 58 2 0 0 0 0 65 60 1 0 0 0 0 65 63 1 0 0 0 0 66 14 1 0 0 0 0 67 16 1 0 0 0 0 68 17 1 0 0 0 0 69 19 1 0 0 0 0 39 70 1 6 0 0 0 71 42 1 0 0 0 0 72 43 1 0 0 0 0 73 44 1 0 0 0 0 74 45 1 0 0 0 0 46 75 1 1 0 0 0 47 76 1 1 0 0 0 M END > CHEM039313 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCC\C([H])=C(/[H])CCCCCCCC)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 > InChI=1S/C47H88O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)59-37-39(61-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h14,16-17,19,39,42-47,50-53H,3-13,15,18,20-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b16-14+,19-17+/t39-,42?,43?,44?,45?,46-,47+/m1/s1 > XXEOHQLIZDLQGC-HVQGFCBFSA-N > C47H88O16P2 > 971.153 > 970.55476075 > 11 > 153 > 110.47041970775389 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-[(11E)-icos-11-enoyloxy]-2-[(11E)-octadec-11-enoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.92 > 10.814058535333333 > -5.42 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 251.27990000000008 > 44 > 0 > 3.71e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-3-[(11E)-icos-11-enoyloxy]-2-[(11E)-octadec-11-enoyloxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > PIP(20:1(11Z)/18:1(11Z)) $$$$