Mrv1652305171803362D 62 64 0 0 0 0 999 V2000 -23.4034 4.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.6889 4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.9744 4.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.2599 4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.5455 4.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.8310 4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.1165 4.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.4021 4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6876 4.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9731 4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9731 3.7061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.2587 4.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5442 4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5442 3.7061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8297 4.9436 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -14.1152 4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4008 4.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6863 4.5311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.9718 4.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9718 5.7686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2574 4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5429 4.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8284 4.5311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1139 4.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1139 5.7686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3995 4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3995 3.7061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6850 4.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2725 4.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0975 5.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9705 5.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2561 4.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5416 5.3561 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.1291 4.6416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8271 5.7686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1126 5.3561 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.5251 4.6416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3982 4.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6837 5.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9692 4.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2156 5.2791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 4.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 3.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7405 3.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8830 4.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 3.5711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2807 3.8260 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0258 4.6106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 4.7523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 4.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4627 4.4747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3764 5.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5695 5.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3145 6.2514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8666 6.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6735 6.6929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9285 5.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7354 5.7368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9541 6.0706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7001 6.0706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5357 3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0653 4.0809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 4 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 42 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 45 40 1 0 0 0 0 53 49 1 0 0 0 0 57 52 1 0 0 0 0 59 33 1 0 0 0 0 60 36 1 0 0 0 0 61 47 1 0 0 0 0 62 47 1 0 0 0 0 M END > CHEM040989 > chemdb > CCCCCCC=CCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N > InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h9-10,19-22,26-28,32,41,44-45H,4-8,11-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49) > AYORDFMYYBNSBO-UHFFFAOYSA-N > C33H56N7O18P3S > 963.82 > 963.261540159 > 18 > 118 > 92.89961927977595 > 0 > 10 > 0 > 0 > {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxydodec-5-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 0.81 > -2.772698004814629 > -2.61 > 1 > 3 > -4 > 1.900120734776186 > 0.8209787813398175 > 4.006053268556904 > 383.85999999999996 > 220.87600000000003 > 29 > 0 > 2.36e+00 g/l > [5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxydodec-5-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid > 0 > 3(S)-3-Hydroxydodecen-(5Z)-oyl-CoA $$$$