Mrv1572004261615512D 74 74 0 0 1 0 999 V2000 -4.0954 -1.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 -1.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0954 -1.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6217 -2.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3809 -2.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6217 -3.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3809 -3.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3362 -3.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -3.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3362 -4.3381 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 8.0506 -4.7506 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 -5.5756 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 7.3362 -5.9881 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 -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 8.7651 -5.9881 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 6.6217 -5.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 -13.8256 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 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 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 13 1 0 0 0 0 65 14 1 0 0 0 0 66 15 1 0 0 0 0 67 16 1 0 0 0 0 37 68 1 6 0 0 0 69 40 1 0 0 0 0 70 41 1 0 0 0 0 71 42 1 0 0 0 0 72 43 1 0 0 0 0 44 73 1 1 0 0 0 45 74 1 1 0 0 0 M END > CHEM039276 > 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])CCCCCC > InChI=1S/C45H84O16P2/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/h13-16,37,40-45,48-51H,3-12,17-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b15-13+,16-14+/t37-,40?,41?,42?,43?,44-,45+/m1/s1 > FXNPWXLEBSHGMS-PZGUBJQWSA-N > C45H84O16P2 > 943.099 > 942.523460621 > 11 > 147 > 106.20894842088771 > 0 > 7 > 0 > 0 > {[(1R,3S)-3-({[(2R)-2,3-bis[(11E)-octadec-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid > 6.59 > 9.924921205333336 > -5.15 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 242.07790000000008 > 42 > 0 > 6.61e-03 g/l > [(1R,3S)-3-{[(2R)-2,3-bis[(11E)-octadec-11-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid > 0 > PIP(18:1(11Z)/18:1(11Z)) $$$$