Mrv1572004261615442D 70 70 0 0 1 0 999 V2000 -4.0954 0.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 -0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0954 -0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1927 -0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3809 -0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1927 -1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3809 -1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 -2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 -2.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -2.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6217 -3.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -3.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6217 -4.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -4.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 -4.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -4.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 -5.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -5.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1927 -5.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -5.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1927 -6.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -6.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 -8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 -8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 -9.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 -10.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -11.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -10.7467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9059 -9.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 -9.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 -10.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4421 -10.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7954 -11.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4421 -12.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 -11.3802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3829 -12.0947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1914 -9.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -9.0967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7954 -9.9513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 -9.9513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 -11.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 -12.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3776 -10.2533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 -11.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5046 -9.9513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 -13.6342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -12.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 -9.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 -11.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 -10.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 -11.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7954 -12.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0921 -10.6658 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 -12.8092 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -2.9092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3362 -4.5592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -4.5592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1927 -4.1467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 -11.1592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 -9.9513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2671 -10.6658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -12.0947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2671 -12.0947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 -11.3802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 -12.8092 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 2 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 14 1 0 0 0 0 62 15 1 0 0 0 0 63 16 1 0 0 0 0 33 64 1 6 0 0 0 65 36 1 0 0 0 0 66 37 1 0 0 0 0 67 38 1 0 0 0 0 68 39 1 0 0 0 0 40 69 1 1 0 0 0 41 70 1 1 0 0 0 M END > CHEM039254 > 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)CCCCCCC\C([H])=C(/[H])CCCCCC > InChI=1S/C41H76O16P2/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/h13-16,33,36-41,44-47H,3-12,17-32H2,1-2H3,(H,51,52)(H2,48,49,50)/b15-13+,16-14+/t33-,36?,37?,38?,39?,40-,41+/m1/s1 > DEQQATKVNVJGLU-DLWLWFAWSA-N > C41H76O16P2 > 886.991 > 886.460860363 > 11 > 135 > 97.8305555618145 > 0 > 7 > 0 > 0 > {[(1R,3S)-3-({[(2R)-2,3-bis[(9E)-hexadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid > 5.65 > 8.146646545333335 > -4.69 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 223.6739000000001 > 38 > 0 > 1.83e-02 g/l > [(1R,3S)-3-{[(2R)-2,3-bis[(9E)-hexadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid > 0 > PIP(16:1(9Z)/16:1(9Z)) $$$$