Mrv1652305171805512D 65 67 0 0 0 0 999 V2000 -19.9009 -3.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.1865 -2.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.4720 -3.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.1865 -2.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.4720 -1.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.4720 -0.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7575 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0431 -0.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7575 0.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0431 0.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0431 1.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3286 2.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6141 1.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3286 2.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6141 3.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6141 4.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3286 4.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8996 4.5020 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -14.1852 4.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4707 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7562 4.0895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0418 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0418 5.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3273 4.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6128 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8983 4.0895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1839 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1839 5.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4694 4.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4694 3.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7549 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3424 3.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1674 5.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0405 4.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3260 4.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6115 4.9145 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.1990 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8971 5.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1826 4.9145 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.5951 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4681 4.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 4.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0392 4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2855 4.8376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7335 4.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1460 3.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8104 2.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 3.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5660 3.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3506 3.3844 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0957 4.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0870 4.3107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6391 3.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3927 4.0332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3065 4.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4995 5.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2446 5.8098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7966 6.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6036 6.2514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8585 5.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6655 5.2952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0240 5.6290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7701 5.6290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6056 2.5998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1353 3.6394 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 12 1 4 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 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 2 0 0 0 0 39 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 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 45 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 48 43 1 0 0 0 0 56 52 1 0 0 0 0 60 55 1 0 0 0 0 62 36 1 0 0 0 0 63 39 1 0 0 0 0 64 50 1 0 0 0 0 65 50 1 0 0 0 0 M END > CHEM040914 > chemdb > CC(C)CCCC(C)CCCC(C)C=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/C37H64N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h13-14,21-26,30-32,36,47-48H,7-12,15-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52) > XDRCVDXWYZRMDN-UHFFFAOYSA-N > C37H64N7O17P3S > 1003.93 > 1003.329225797 > 17 > 129 > 100.0481749277267 > 0 > 9 > 0 > 0 > {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(4,8,12-trimethyltridec-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 1.92 > 0.35681749585203787 > -2.80 > 1 > 3 > -4 > 1.900120734776186 > 0.8209787813398175 > 4.006053268556904 > 363.63 > 237.58400000000003 > 30 > 0 > 1.59e+00 g/l > [5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(4,8,12-trimethyltridec-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid > 0 > (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA $$$$