Mrv1652310031619562D 82 82 0 0 1 0 999 V2000 10.5233 4.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8843 12.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8511 5.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0648 12.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3594 6.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5731 11.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6872 7.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7535 12.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1955 7.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2618 11.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5233 8.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4422 11.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0315 9.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9505 10.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2120 9.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1309 10.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8842 8.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1969 11.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0646 8.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5729 8.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 11.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7533 8.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2616 9.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3443 12.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5894 10.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1638 12.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4090 10.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4916 13.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7368 11.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3112 13.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2451 11.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 14.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5729 12.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4586 14.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0811 13.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7864 15.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2451 15.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0811 16.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7533 16.0217 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4090 13.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6059 15.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0675 17.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9729 18.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4051 17.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5534 18.6139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2158 19.1056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6480 17.7943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2285 14.0343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0977 14.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8246 17.6304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6353 19.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4997 16.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7963 18.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2754 19.7545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2919 21.0794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4461 20.9086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4714 17.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5563 18.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9172 14.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9007 16.8734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9338 15.9270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1212 19.9252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9856 17.3026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7836 20.4169 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.2285 17.6304 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.3428 8.6402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3594 9.9651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2783 10.0597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3608 10.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3759 7.6939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7368 7.5046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4255 8.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4420 9.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9007 9.6812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5563 11.1953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5729 16.1163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7300 18.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8783 19.5974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7427 16.9748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4588 19.4334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3105 18.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8910 18.1222 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 19 1 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 23 22 2 0 0 0 0 24 21 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 2 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 45 53 1 6 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 6 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 11 1 0 0 0 0 67 13 1 0 0 0 0 68 14 1 0 0 0 0 69 16 1 0 0 0 0 70 17 1 0 0 0 0 71 19 1 0 0 0 0 72 22 1 0 0 0 0 73 23 1 0 0 0 0 74 27 1 0 0 0 0 75 29 1 0 0 0 0 39 76 1 6 0 0 0 77 42 1 0 0 0 0 78 43 1 0 0 0 0 79 44 1 0 0 0 0 45 80 1 1 0 0 0 46 81 1 1 0 0 0 47 82 1 1 0 0 0 M END > BMDB0010017 > bmdb > [H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCC\C([H])=C(\[H])C\C([H])=C(\[H])C\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)[C@@]1([H])O > InChI=1S/C47H82O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)59-37-39(61-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h11,13-14,16-17,19,22-23,27,29,39,42-47,50-53H,3-10,12,15,18,20-21,24-26,28,30-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11-,16-14-,19-17-,23-22-,29-27-/t39-,42?,43?,44?,45-,46-,47+/m1/s1 > ZBOISUBPSBSUHC-IXZLDGBHSA-N > C47H82O16P2 > 965.105 > 964.507810556 > 11 > 147 > 103.91687174321518 > 0 > 7 > 0 > 0 > {[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.62 > 9.728293565333335 > -5.32 > 0 > 1 > -3 > 1.9166523982541963 > 1.0756803498303955 > -3.6477611462617663 > 256.03999999999996 > 254.6297000000001 > 41 > 0 > 4.64e-03 g/l > [(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > BMDB0010017 > PIP(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)) $$$$