Mrv1652305171805142D 63 65 0 0 0 0 999 V2000 -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 -17.7575 -2.0980 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 -17.7575 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 -16.3286 0.3770 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 -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 -14.8996 2.8520 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 11 10 1 4 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 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 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 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 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 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 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 43 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 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 46 41 1 0 0 0 0 54 50 1 0 0 0 0 58 53 1 0 0 0 0 60 34 1 0 0 0 0 61 37 1 0 0 0 0 62 48 1 0 0 0 0 63 48 1 0 0 0 0 M END > CHEM040905 > chemdb > CC(C)CCCC(C)CCC=C(C)C(=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/C35H60N7O17P3S/c1-21(2)9-7-10-22(3)11-8-12-23(4)34(47)63-16-15-37-25(43)13-14-38-32(46)29(45)35(5,6)18-56-62(53,54)59-61(51,52)55-17-24-28(58-60(48,49)50)27(44)33(57-24)42-20-41-26-30(36)39-19-40-31(26)42/h12,19-22,24,27-29,33,44-45H,7-11,13-18H2,1-6H3,(H,37,43)(H,38,46)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50) > IBMCVYHEOHFMLP-UHFFFAOYSA-N > C35H60N7O17P3S > 975.88 > 975.297925668 > 17 > 123 > 94.93120833255742 > 0 > 9 > 0 > 0 > {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2,6,10-trimethylundec-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 1.53 > -0.423788441147963 > -2.65 > 1 > 3 > -4 > 1.900120734776186 > 0.8209787813398175 > 4.006053268556904 > 363.63 > 228.19050000000001 > 28 > 0 > 2.20e+00 g/l > [5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2,6,10-trimethylundec-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid > 0 > (2S,6R,10R)-Trimethyl-2E-hendecenoyl-CoA $$$$