Mrv1652311201723532D 17 16 0 0 0 0 999 V2000 2500.4521 2498.9260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2500.4521 2499.7510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2499.7377 2500.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2499.7377 2500.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.4521 2501.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.4521 2502.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2499.0232 2501.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2499.0232 2499.7510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2499.7377 2498.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2499.7377 2497.6885 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2499.7377 2496.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2498.9127 2497.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.5627 2497.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2501.1666 2498.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2501.8811 2498.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2501.8811 2499.7510 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2502.5955 2498.5135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 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 10 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M CHG 2 10 1 16 -1 M END > <DATABASE_ID> LMDB00397 > <DATABASE_NAME> LMDB > <SMILES> C\C=C(/C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C > <INCHI_IDENTIFIER> InChI=1S/C12H21NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h6,10H,7-8H2,1-5H3/b9-6+/t10-/m1/s1 > <INCHI_KEY> WURBQCVBQNMUQT-OLKPEBQYSA-N > <FORMULA> C12H21NO4 > <MOLECULAR_WEIGHT> 243.303 > <EXACT_MASS> 243.14705816 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 38 > <JCHEM_AVERAGE_POLARIZABILITY> 26.092495819490598 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3R)-3-{[(2E)-2-methylbut-2-enoyl]oxy}-4-(trimethylazaniumyl)butanoate > <ALOGPS_LOGP> -1.89 > <JCHEM_LOGP> -2.674568813471746 > <ALOGPS_LOGS> -4.10 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.295140408588241 > <JCHEM_PKA_STRONGEST_BASIC> -6.863909891770237 > <JCHEM_POLAR_SURFACE_AREA> 66.43 > <JCHEM_REFRACTIVITY> 87.31509999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.33e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3R)-3-{[(2E)-2-methylbut-2-enoyl]oxy}-4-(trimethylammonio)butanoate > <JCHEM_VEBER_RULE> 0 > <LMDB_ID> LMDB00397 > <GENERIC_NAME> Tiglylcarnitine $$$$