Mrv1572004261615532D 76 76 0 0 1 0 999 V2000 10.9085 -0.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2388 -4.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1940 -1.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5243 -4.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1940 -1.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8099 -4.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4796 -2.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0954 -4.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4796 -3.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3809 -4.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7651 -3.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -4.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7651 -4.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -4.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0506 -4.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -5.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0506 -5.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -5.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3362 -5.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3362 -6.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -6.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6217 -7.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -7.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6217 -8.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -8.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 -9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 -9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1927 -9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 -9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1927 -10.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 -10.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 -10.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 -10.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 -11.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -13.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 -14.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 -13.4131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6204 -11.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 -12.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0974 -13.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2724 -13.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5099 -14.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2724 -14.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1401 -14.0467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0974 -14.7612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9059 -12.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 -11.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5099 -12.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1401 -12.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -14.0467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1401 -15.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 -12.9197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0921 -13.7447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 -12.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -16.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 -15.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -12.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -14.6506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 -13.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9651 -14.0467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5099 -15.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3776 -13.3322 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -15.4756 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -4.3381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -5.9881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7651 -5.9881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6217 -5.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 -12.5881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6849 -12.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 -13.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9224 -14.7612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 -14.7612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6849 -14.0467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6849 -15.4756 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 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 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 > CHEM039284 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(=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)CCCCCCCCC\C([H])=C(/[H])CCCCCCCC > 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/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 > JWGWABWZMACJHR-HVQGFCBFSA-N > C47H88O16P2 > 971.153 > 970.55476075 > 11 > 153 > 110.54356674816907 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(11E)-icos-11-enoyloxy]-3-[(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 > 3.72e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-[(11E)-icos-11-enoyloxy]-3-[(11E)-octadec-11-enoyloxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > PIP(18:1(15Z)/20:1(11Z)) $$$$