Mrv1652310031619542D 72 72 0 0 1 0 999 V2000 -13.5533 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1217 -7.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8388 -3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1217 -6.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1243 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4073 -6.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4099 -3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4073 -5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6954 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6928 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9809 -3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6928 -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 0.0217 -2.9388 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 -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 2 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 -9.2664 -5.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7362 -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 2 0 0 0 0 16 14 2 0 0 0 0 17 15 1 0 0 0 0 18 17 1 0 0 0 0 19 16 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 35 33 1 0 0 0 0 35 34 1 0 0 0 0 36 31 1 0 0 0 0 37 32 1 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 42 39 1 0 0 0 0 42 41 1 0 0 0 0 43 40 1 0 0 0 0 43 41 1 0 0 0 0 44 36 2 0 0 0 0 45 37 2 0 0 0 0 46 38 1 0 0 0 0 47 39 1 0 0 0 0 48 40 1 0 0 0 0 41 49 1 6 0 0 0 55 33 1 0 0 0 0 55 36 1 0 0 0 0 56 34 1 0 0 0 0 35 57 1 1 0 0 0 57 37 1 0 0 0 0 42 58 1 1 0 0 0 43 59 1 6 0 0 0 60 50 1 0 0 0 0 60 51 1 0 0 0 0 60 52 2 0 0 0 0 60 58 1 0 0 0 0 61 53 1 0 0 0 0 61 54 2 0 0 0 0 61 56 1 0 0 0 0 61 59 1 0 0 0 0 62 13 1 0 0 0 0 63 14 1 0 0 0 0 64 15 1 0 0 0 0 65 16 1 0 0 0 0 35 66 1 6 0 0 0 67 38 1 0 0 0 0 68 39 1 0 0 0 0 69 40 1 0 0 0 0 41 70 1 1 0 0 0 42 71 1 1 0 0 0 43 72 1 1 0 0 0 M END > BMDB0009941 > bmdb > [H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C([H])=C(\[H])CCCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O > InChI=1S/C43H80O16P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)57-35(33-55-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-56-61(53,54)59-43-40(48)38(46)39(47)42(41(43)49)58-60(50,51)52/h13-16,35,38-43,46-49H,3-12,17-34H2,1-2H3,(H,53,54)(H2,50,51,52)/b15-13-,16-14-/t35-,38?,39?,40?,41-,42-,43+/m1/s1 > LLHJWGTYVVEIGY-QLHCOLALSA-N > C43H80O16P2 > 915.045 > 914.492160492 > 11 > 141 > 100.33551585798719 > 0 > 7 > 0 > 0 > {[(1R,2R,3S)-3-({[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid > 6.16 > 9.035783875333333 > -4.90 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 232.8759000000001 > 40 > 0 > 1.16e-02 g/l > [(1R,2R,3S)-3-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid > 0 > BMDB0009941 > PIP(16:1(9Z)/18:1(11Z)) $$$$