Mrv1572004261615572D 76 76 0 0 1 0 999 V2000 -1.4073 -8.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1230 -7.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4073 -7.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8375 -7.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6928 -7.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8375 -6.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6928 -6.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5520 -6.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 -6.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5520 -5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 -5.4138 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 -5.0013 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 0.7362 -4.1763 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 0.0217 -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 -0.6928 -5.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4506 -5.4138 0.0000 H 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 -7.8375 -4.1763 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 0.7362 -2.5263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9796 4.0737 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 2 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 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 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 37 35 1 0 0 0 0 37 36 1 0 0 0 0 38 33 1 0 0 0 0 39 34 1 0 0 0 0 41 40 1 0 0 0 0 42 40 1 0 0 0 0 44 41 1 0 0 0 0 44 43 1 0 0 0 0 45 42 1 0 0 0 0 45 43 1 0 0 0 0 46 38 2 0 0 0 0 47 39 2 0 0 0 0 48 40 1 0 0 0 0 49 41 1 0 0 0 0 50 42 1 0 0 0 0 51 43 1 0 0 0 0 57 35 1 0 0 0 0 57 38 1 0 0 0 0 58 36 1 0 0 0 0 37 59 1 1 0 0 0 59 39 1 0 0 0 0 44 60 1 1 0 0 0 45 61 1 6 0 0 0 62 52 1 0 0 0 0 62 53 1 0 0 0 0 62 54 2 0 0 0 0 62 60 1 0 0 0 0 63 55 1 0 0 0 0 63 56 2 0 0 0 0 63 58 1 0 0 0 0 63 61 1 0 0 0 0 64 11 1 0 0 0 0 65 13 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 37 70 1 6 0 0 0 71 40 1 0 0 0 0 72 41 1 0 0 0 0 73 42 1 0 0 0 0 74 43 1 0 0 0 0 44 75 1 1 0 0 0 45 76 1 1 0 0 0 M END > CHEM039299 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)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/C45H82O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h11,13-14,16-17,19,37,40-45,48-51H,3-10,12,15,18,20-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b13-11+,16-14+,19-17+/t37-,40?,41?,42?,43?,44-,45+/m1/s1 > DKBZRUUBUZWOGC-XRZCJSEESA-N > C45H82O16P2 > 941.083 > 940.507810556 > 11 > 145 > 104.50014580805562 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(11E)-octadec-11-enoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.51 > 9.562999548666665 > -5.14 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 243.1945000000001 > 41 > 0 > 6.86e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-[(11E)-octadec-11-enoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > PIP(18:2(9Z,12Z)/18:1(11Z)) $$$$