Mrv1572004261615422D 76 76 0 0 1 0 999 V2000 2.4750 12.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 13.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 12.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 13.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 11.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 13.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 11.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 14.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 11.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 14.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 11.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 15.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 10.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 15.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 10.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 16.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 11.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 11.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 11.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 12.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 16.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 13.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 16.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 13.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 16.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 14.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 17.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 15.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 17.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 16.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 18.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 16.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 18.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 17.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 19.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 20.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 19.6223 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1875 18.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 18.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5684 22.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5684 23.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8539 21.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 23.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8539 23.5262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1395 22.2887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7750 19.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 18.1934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2829 21.8762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2829 23.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8539 21.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 23.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9809 24.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1559 25.4782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2829 25.1762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 21.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 20.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 18.9078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 21.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 18.9078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8539 24.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 21.8762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5684 24.7637 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 21.0512 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 11.7631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 9.6197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 11.7631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 10.3342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 12.4776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 13.1921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8375 20.3368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2829 22.7012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5684 23.9387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 21.4637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 23.9387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8539 22.7012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 22.7012 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 1 0 0 0 0 17 15 1 0 0 0 0 18 17 2 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 16 1 0 0 0 0 22 20 2 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 17 1 0 0 0 0 67 18 1 0 0 0 0 68 20 1 0 0 0 0 69 22 1 0 0 0 0 37 70 1 1 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 > CHEM039247 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)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/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)59-37(35-57-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h11,13,17-18,20,22,37,40-45,48-51H,3-10,12,14-16,19,21,23-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b13-11+,18-17+,22-20+/t37-,40?,41?,42?,43?,44-,45+/m1/s1 > KGCZGJHMHNLZHF-AHRPFUNPSA-N > C45H82O16P2 > 941.083 > 940.507810556 > 11 > 145 > 103.69486702608734 > 0 > 7 > 0 > 0 > {[(1R,3S)-3-({[(2R)-3-(hexadecanoyloxy)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid > 6.53 > 9.562999548666665 > -5.15 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 243.19450000000012 > 41 > 0 > 6.68e-03 g/l > [(1R,3S)-3-{[(2R)-3-(hexadecanoyloxy)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid > 0 > PIP(16:0/20:3(8Z,11Z,14Z)) $$$$