Mrv1572004261606592D 75 76 0 0 1 0 999 V2000 16.7587 14.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4530 15.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5820 14.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8189 14.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0394 14.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6422 14.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8627 14.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0081 13.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3201 15.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8314 13.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1434 15.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1973 13.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6008 16.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0206 12.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4241 16.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3865 12.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7900 15.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6134 15.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2098 12.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9793 14.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5758 11.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5219 13.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3991 11.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8878 13.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7650 10.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4304 12.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5883 10.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7963 11.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9542 9.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3389 11.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7775 9.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7048 10.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2217 0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7483 1.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3327 8.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5219 7.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5341 4.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1560 8.2049 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.4813 3.7770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.4084 0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1434 9.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2474 9.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1163 3.2504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.8117 2.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9884 2.5365 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.6484 2.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8817 -0.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1218 1.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4617 1.9015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6860 8.3634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4241 9.6837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9156 3.4546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2529 1.7866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3618 2.8137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4505 7.0392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9717 6.3074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7236 5.8282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9531 6.7043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9667 8.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3452 7.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8475 5.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6134 8.8915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7842 3.3358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0770 5.9339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7111 6.6733 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.9003 5.8810 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 20.5093 14.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2349 16.9194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3327 14.7012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0707 16.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6986 7.5183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2388 4.1037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.6611 2.6309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.3908 1.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1834 2.7175 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 34 33 2 0 0 0 0 38 35 1 0 0 0 0 38 36 1 0 0 0 0 39 37 1 6 0 0 0 40 33 1 0 0 0 0 41 31 1 0 0 0 0 42 32 1 0 0 0 0 43 39 1 0 0 0 0 44 43 1 0 0 0 0 45 44 1 0 0 0 0 47 40 2 0 0 0 0 48 40 1 0 0 0 0 48 46 2 0 0 0 0 49 34 1 0 0 0 0 45 49 1 6 0 0 0 49 46 1 0 0 0 0 50 41 2 0 0 0 0 51 42 2 0 0 0 0 43 52 1 6 0 0 0 53 44 1 0 0 0 0 54 46 1 0 0 0 0 59 35 1 0 0 0 0 59 41 1 0 0 0 0 60 36 1 0 0 0 0 61 37 1 0 0 0 0 38 62 1 6 0 0 0 62 42 1 0 0 0 0 63 39 1 0 0 0 0 63 45 1 0 0 0 0 65 55 1 0 0 0 0 65 56 2 0 0 0 0 65 60 1 0 0 0 0 65 64 1 0 0 0 0 66 57 1 0 0 0 0 66 58 2 0 0 0 0 66 61 1 0 0 0 0 66 64 1 0 0 0 0 67 11 1 0 0 0 0 68 13 1 0 0 0 0 69 17 1 0 0 0 0 70 18 1 0 0 0 0 38 71 1 6 0 0 0 39 72 1 1 0 0 0 43 73 1 1 0 0 0 74 44 1 0 0 0 0 45 75 1 1 0 0 0 M END > CHEM036322 > chemdb > [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2O)C([H])(O)[C@@]1([H])O > InChI=1S/C46H81N3O15P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(51)62-38(35-59-41(50)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-60-65(55,56)64-66(57,58)61-37-39-43(52)44(53)45(63-39)49-34-33-40(47)48-46(49)54/h11,13,17-18,33-34,38-39,43-45,52-53H,3-10,12,14-16,19-32,35-37H2,1-2H3,(H,55,56)(H,57,58)(H2,47,48,54)/b13-11+,18-17+/t38-,39-,43+,44?,45-/m1/s1 > SDCBTFIMVHXFSZ-QMTDGPGQSA-N > C46H81N3O15P2 > 978.108 > 977.514292916 > 13 > 147 > 105.92017432052472 > 0 > 6 > 0 > 0 > {[(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({[(2R)-3-(hexadecanoyloxy)-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid > 6.58 > 9.798691366892264 > -5.31 > 0 > 2 > -2 > 3.3455136300308417 > 2.553078641797392 > 1.7769640264507989 > 264.25999999999993 > 263.0582000000001 > 42 > 0 > 4.82e-03 g/l > [(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy([(2R)-3-(hexadecanoyloxy)-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy(hydroxy)phosphoryl]oxy)phosphinic acid > 0 > CDP-DG(16:0/18:2(9Z,12Z)) $$$$