Mrv1572004261615412D 72 72 0 0 1 0 999 V2000 3.7023 14.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6034 13.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5257 14.9907 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 4.9830 14.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4142 14.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8064 14.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0483 15.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2637 13.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 15.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0871 13.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1409 16.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5444 13.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9643 16.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3678 13.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3302 16.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7337 13.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5570 13.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 17.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 14.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5194 17.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4655 15.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3427 17.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8314 16.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7086 18.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3740 16.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5319 18.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7399 17.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8978 19.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2825 18.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7211 19.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6485 18.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2763 20.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4655 21.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0996 21.0116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0871 20.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1911 19.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2446 23.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1918 24.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5580 23.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7658 24.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4524 24.9462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8186 23.6655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6297 20.8532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3678 19.5328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9840 23.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8784 25.0377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6108 22.4763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0264 24.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5435 25.5403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6288 26.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7727 26.6843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3615 22.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2376 21.5615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9104 20.2194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0081 22.4377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5570 20.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3995 25.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1320 23.2082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0861 26.2269 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.1848 22.3848 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.4530 14.4626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1785 12.2971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2763 14.5154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0144 13.1950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6422 21.6982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9312 24.2144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1390 25.4036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8714 22.8422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7130 25.3122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5052 24.1229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0792 24.0315 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 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 49 41 1 0 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 11 1 0 0 0 0 63 13 1 0 0 0 0 64 17 1 0 0 0 0 65 18 1 0 0 0 0 35 66 1 1 0 0 0 67 38 1 0 0 0 0 68 39 1 0 0 0 0 69 40 1 0 0 0 0 70 41 1 0 0 0 0 42 71 1 1 0 0 0 43 72 1 1 0 0 0 M END > CHEM039243 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCC(=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/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/h11,13,17-18,35,38-43,46-49H,3-10,12,14-16,19-34H2,1-2H3,(H,53,54)(H2,50,51,52)/b13-11+,18-17+/t35-,38?,39?,40?,41?,42-,43+/m1/s1 > GGTCSXOVHHAZTG-SEWOOKSXSA-N > C43H80O16P2 > 915.045 > 914.492160492 > 11 > 141 > 100.63212728444876 > 0 > 7 > 0 > 0 > {[(1R,3S)-3-({[(2R)-3-(hexadecanoyloxy)-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid > 6.18 > 9.035783875333333 > -4.91 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 232.87590000000012 > 40 > 0 > 1.14e-02 g/l > [(1R,3S)-3-{[(2R)-3-(hexadecanoyloxy)-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid > 0 > PIP(16:0/18:2(9Z,12Z)) $$$$