Mrv1652311291719522D 30 29 0 0 0 0 999 V2000 2493.9443 2499.8005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2494.6583 2499.3872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2495.3723 2499.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2496.0863 2499.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2496.8003 2499.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2497.5143 2499.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2498.2283 2499.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2498.9423 2499.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2499.6564 2499.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.3702 2499.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2501.0842 2499.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2501.9087 2499.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2502.6227 2499.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2503.3388 2499.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2504.0528 2499.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2504.7668 2499.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2505.4808 2499.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2506.1946 2499.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2506.9086 2499.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2507.6226 2499.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2495.3723 2500.6249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2493.9443 2500.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2493.2303 2501.0361 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2492.5122 2500.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2493.2303 2501.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2492.3773 2501.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2493.2365 2499.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2493.2365 2498.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2493.9526 2498.1392 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2492.5246 2498.1392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 6 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 21 2 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 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 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 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 M CHG 2 23 1 29 -1 M END > <DATABASE_ID> LMDB00461 > <DATABASE_NAME> LMDB > <SMILES> CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C > <INCHI_IDENTIFIER> InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3/b13-12-/t23-/m1/s1 > <INCHI_KEY> IPOLTUVFXFHAHI-WHIOSMTNSA-N > <FORMULA> C25H47NO4 > <MOLECULAR_WEIGHT> 425.654 > <EXACT_MASS> 425.350508997 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 77 > <JCHEM_AVERAGE_POLARIZABILITY> 53.06792359615166 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3R)-3-[(9Z)-octadec-9-enoyloxy]-4-(trimethylazaniumyl)butanoate > <ALOGPS_LOGP> 2.02 > <JCHEM_LOGP> 2.5607635275282545 > <ALOGPS_LOGS> -7.87 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.216763902737658 > <JCHEM_PKA_STRONGEST_BASIC> -7.0571868920224 > <JCHEM_POLAR_SURFACE_AREA> 66.43 > <JCHEM_REFRACTIVITY> 147.39530000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 21 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.51e-06 g/l > <JCHEM_TRADITIONAL_IUPAC> (3R)-3-[(9Z)-octadec-9-enoyloxy]-4-(trimethylammonio)butanoate > <JCHEM_VEBER_RULE> 0 > <LMDB_ID> LMDB00461 > <GENERIC_NAME> Oleoylcarnitine $$$$