Mrv1652305221921032D 67 69 0 0 0 0 999 V2000 -2.6168 25.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2121 21.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5621 21.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6168 24.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9023 23.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9023 22.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 22.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 21.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4734 21.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4734 20.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2411 20.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9556 20.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 20.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3845 20.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0990 20.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8134 20.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5279 20.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5292 20.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2437 20.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3858 20.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6713 20.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5305 25.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3871 22.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7018 28.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0612 28.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2450 26.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8147 20.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 20.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3670 29.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5507 26.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9987 25.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3871 20.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1206 29.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2807 28.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6726 20.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1382 27.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3871 21.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2069 30.1817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1003 20.5130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9582 20.5130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7881 28.8763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9482 27.7202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6133 29.3612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4737 28.0336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8147 19.2755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 21.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3712 26.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1016 20.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6726 19.2755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0051 25.2065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1091 23.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9440 24.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2285 23.9235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4035 25.3524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9266 23.4005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2766 23.4005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5305 25.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1016 22.5755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3312 27.1084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1702 25.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1016 24.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5571 24.5934 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.8160 24.6380 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.1016 23.4005 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.9569 20.1005 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2411 21.7505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 20.1005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 2 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 19 18 1 0 0 0 0 21 20 1 0 0 0 0 26 22 1 0 0 0 0 27 18 1 0 0 0 0 28 17 1 0 0 0 0 31 26 1 0 0 0 0 31 30 1 0 0 0 0 33 29 2 0 0 0 0 34 29 1 0 0 0 0 35 32 1 0 0 0 0 36 30 1 0 0 0 0 37 2 1 0 0 0 0 37 3 1 0 0 0 0 37 23 1 0 0 0 0 37 32 1 0 0 0 0 38 33 1 0 0 0 0 39 20 1 4 0 0 0 39 27 2 0 0 0 0 40 19 1 4 0 0 0 40 35 2 0 0 0 0 41 24 2 0 0 0 0 41 33 1 0 0 0 0 42 24 1 0 0 0 0 42 34 2 0 0 0 0 43 25 2 0 0 0 0 43 29 1 0 0 0 0 44 25 1 0 0 0 0 44 34 1 0 0 0 0 44 36 1 0 0 0 0 45 27 1 0 0 0 0 46 28 2 0 0 0 0 47 30 1 0 0 0 0 48 32 1 0 0 0 0 49 35 1 0 0 0 0 57 22 1 0 0 0 0 58 23 1 0 0 0 0 59 26 1 0 0 0 0 59 36 1 0 0 0 0 60 31 1 0 0 0 0 62 50 1 0 0 0 0 62 51 1 0 0 0 0 62 52 2 0 0 0 0 62 60 1 0 0 0 0 63 53 1 0 0 0 0 63 54 2 0 0 0 0 63 57 1 0 0 0 0 63 61 1 0 0 0 0 64 55 1 0 0 0 0 64 56 2 0 0 0 0 64 58 1 0 0 0 0 64 61 1 0 0 0 0 65 21 1 0 0 0 0 65 28 1 0 0 0 0 66 9 1 0 0 0 0 67 10 1 0 0 0 0 M END > <DATABASE_ID> FDB023321 > <DATABASE_NAME> foodb > <SMILES> [H]\C(CCCCCC)=C(\[H])CCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 > <INCHI_IDENTIFIER> InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b10-9+ > <INCHI_KEY> QBYOCCWNZAOZTL-MDZDMXLPSA-N > <FORMULA> C37H64N7O17P3S > <MOLECULAR_WEIGHT> 1003.927 > <EXACT_MASS> 1003.329223883 > <JCHEM_ACCEPTOR_COUNT> 19 > <JCHEM_ATOM_COUNT> 129 > <JCHEM_AVERAGE_POLARIZABILITY> 99.51596405003096 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(9E)-hexadec-9-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid > <ALOGPS_LOGP> 2.65 > <JCHEM_LOGP> 0.49865842963956714 > <ALOGPS_LOGS> -2.60 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -4 > <JCHEM_PKA> 1.8864429258961048 > <JCHEM_PKA_STRONGEST_ACIDIC> 0.819156882648989 > <JCHEM_PKA_STRONGEST_BASIC> 6.431293194740966 > <JCHEM_POLAR_SURFACE_AREA> 370.61000000000007 > <JCHEM_REFRACTIVITY> 238.80790000000007 > <JCHEM_ROTATABLE_BOND_COUNT> 33 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.54e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-[2-({2-[(9E)-hexadec-9-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB023321 > <GENERIC_NAME> Palmitelaidoyl-CoA $$$$