Mrv1652305221921322D 77 78 0 0 1 0 999 V2000 1.2318 -8.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2383 -13.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9463 -8.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5238 -13.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9463 -9.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5238 -12.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6608 -9.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8094 -11.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6608 -10.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8094 -10.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3752 -10.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0949 -10.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3752 -11.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0949 -9.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0897 -12.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3804 -9.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 -11.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6660 -9.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5187 -12.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2331 -11.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2331 -10.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9476 -10.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9515 -9.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9476 -9.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2370 -9.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6621 -9.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5226 -9.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3765 -9.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8081 -9.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0910 -9.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0936 -9.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8055 -9.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3791 -9.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5200 -9.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6647 -9.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2344 -9.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9502 -9.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9489 -9.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2805 -13.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4600 -13.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8068 -9.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0923 -10.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2838 -13.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0923 -9.7180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.9982 -14.1450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.7654 -14.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2357 -9.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6634 -9.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0845 -14.9655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8914 -15.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3039 -14.4225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.6093 -15.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5859 -14.0776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4298 -14.9175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1244 -14.3363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2357 -8.4805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6634 -10.5430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4714 -15.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2270 -15.8907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2738 -15.7574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8068 -12.6055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6318 -11.7805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8548 -12.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1568 -13.2095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5213 -9.7180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8068 -10.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2838 -12.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3778 -9.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7519 -13.8095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9818 -11.7805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8068 -11.7805 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.5693 -12.4950 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.8068 -10.1305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3063 -14.5943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2980 -15.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7153 -15.1802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5996 -13.6523 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 13 15 1 4 0 0 0 16 14 1 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 19 20 1 4 0 0 0 21 20 1 0 0 0 0 22 21 2 0 0 0 0 23 18 2 0 0 0 0 22 24 1 4 0 0 0 23 25 1 4 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 35 33 1 0 0 0 0 36 34 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 40 39 2 0 0 0 0 44 41 1 0 0 0 0 44 42 1 0 0 0 0 45 43 1 1 0 0 0 46 39 1 0 0 0 0 47 37 1 0 0 0 0 48 38 1 0 0 0 0 49 45 1 0 0 0 0 50 49 1 0 0 0 0 51 50 1 0 0 0 0 53 46 2 0 0 0 0 54 46 1 0 0 0 0 54 52 2 0 0 0 0 55 40 1 0 0 0 0 51 55 1 1 0 0 0 55 52 1 0 0 0 0 56 47 2 0 0 0 0 57 48 2 0 0 0 0 49 58 1 1 0 0 0 59 50 1 0 0 0 0 60 52 1 0 0 0 0 65 41 1 0 0 0 0 65 47 1 0 0 0 0 66 42 1 0 0 0 0 67 43 1 0 0 0 0 44 68 1 1 0 0 0 68 48 1 0 0 0 0 69 45 1 0 0 0 0 69 51 1 0 0 0 0 71 61 1 0 0 0 0 71 62 2 0 0 0 0 71 66 1 0 0 0 0 71 70 1 0 0 0 0 72 63 1 0 0 0 0 72 64 2 0 0 0 0 72 67 1 0 0 0 0 72 70 1 0 0 0 0 44 73 1 1 0 0 0 45 74 1 6 0 0 0 49 75 1 6 0 0 0 76 50 1 0 0 0 0 51 77 1 6 0 0 0 M END > FDB024195 > foodb > [H][C@@](COC(=O)CCCCCCCC=CCCCCCCCC)(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)OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC > InChI=1S/C52H89N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-48(57)68-44(41-65-47(56)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)42-66-71(61,62)70-72(63,64)67-43-45-49(58)50(59)51(69-45)55-40-39-46(53)54-52(55)60/h11,13,17-19,21-23,39-40,44-45,49-51,58-59H,3-10,12,14-16,20,24-38,41-43H2,1-2H3,(H,61,62)(H,63,64)(H2,53,54,60)/t44-,45-,49+,50?,51-/m1/s1 > KTDSFHYGTNRDNM-QFBGIDFLSA-N > C52H89N3O15P2 > 1058.2217 > 1057.576892217 > 13 > 161 > 117.01351281144372 > 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)-2-(docosa-10,13,16-trienoyloxy)-3-(octadec-9-enoyloxy)propoxy](hydroxy)phosphoryl}oxy)phosphinic acid > 7.46 > 11.742260034869041 > -5.77 > 0 > 2 > -2 > 3.3455136300308417 > 2.553078641797392 > 1.7769640264507989 > 264.25999999999993 > 292.89739999999983 > 46 > 0 > 1.80e-03 g/l > [(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy([(2R)-2-(docosa-10,13,16-trienoyloxy)-3-(octadec-9-enoyloxy)propoxy(hydroxy)phosphoryl]oxy)phosphinic acid > 0 > FDB024195 > CDP-DG(18:1(9Z)/22:3(10Z,13Z,16Z)) $$$$