Mrv1572004261615552D 76 76 0 0 1 0 999 V2000 -12.1243 -9.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7374 -3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4099 -8.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0230 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4099 -7.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3085 -3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6954 -7.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5940 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6954 -6.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 -3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9809 -6.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9809 -5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4506 -3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2664 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7362 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2664 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 -3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5520 -3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5520 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 -2.9388 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 -0.6928 -2.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8375 -1.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6928 -1.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1230 -1.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4073 -1.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1230 -0.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4073 -0.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4086 -0.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1217 -0.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4086 0.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1217 0.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6941 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8362 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6941 2.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 3.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2651 4.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2651 3.6612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8362 2.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9796 2.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3132 3.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4882 3.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 4.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4882 5.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0757 4.2948 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3132 5.0092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1217 2.4237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2651 2.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 2.8658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0757 2.8658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 4.2948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0757 5.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 3.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 3.9928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 2.8658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 6.5487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3757 5.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 2.4237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 4.8987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9796 3.2487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 4.2948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 5.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1618 3.5803 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 5.7237 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.9809 -3.7638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6928 -4.1763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8375 -4.1763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7362 -2.5263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2651 2.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 2.8658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 3.5803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1382 5.0092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 5.0092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 4.2948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 5.7237 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 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 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 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 17 1 0 0 0 0 67 18 1 0 0 0 0 68 19 1 0 0 0 0 69 21 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 > CHEM039291 > chemdb > [H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\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/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h17-19,21,39,42-47,50-53H,3-16,20,22-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b19-17+,21-18+/t39-,42?,43?,44?,45?,46-,47+/m1/s1 > NGFFAYZPAIMXGV-VFWWLFGLSA-N > C47H88O16P2 > 971.153 > 970.55476075 > 11 > 153 > 109.67294475054041 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(11E)-icos-11-enoyloxy]-3-[(9E)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.93 > 10.814058535333333 > -5.42 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 251.2799000000001 > 44 > 0 > 3.69e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-[(11E)-icos-11-enoyloxy]-3-[(9E)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > PIP(18:1(9Z)/20:1(11Z)) $$$$