Mrv1652303202017022D 30 29 0 0 0 0 999 V2000 9993.8988 9999.7907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9994.6128 9999.3774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9993.898810000.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.1931 9999.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.3268 9999.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.184810001.0255 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9993.1931 9998.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.0408 9999.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.326810000.6151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9992.466910000.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.184810001.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992.331810001.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993.9071 9998.1295 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9992.4791 9998.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9996.7549 9999.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.4689 9999.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.1829 9999.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.8969 9999.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.6109 9999.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.3253 9999.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.0389 9999.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.8638 9999.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.5795 9999.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.2931 9999.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.1181 9999.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.8316 9999.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10005.5452 9999.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.2588 9999.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.9745 9999.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10007.6881 9999.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 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 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M CHG 2 6 1 13 -1 M END > <DATABASE_ID> LMDB00475 > <DATABASE_NAME> LMDB > <SMILES> CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C > <INCHI_IDENTIFIER> InChI=1S/C25H45NO4/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/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/b10-9-,13-12-/t23-/m1/s1 > <INCHI_KEY> MJLXQSQYKZWZCB-DQFWFXSYSA-N > <FORMULA> C25H45NO4 > <MOLECULAR_WEIGHT> 423.6291 > <EXACT_MASS> 423.334858933 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 75 > <JCHEM_AVERAGE_POLARIZABILITY> 51.76996122414735 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-4-(trimethylazaniumyl)butanoate > <ALOGPS_LOGP> 1.46 > <JCHEM_LOGP> 2.1988418708615876 > <ALOGPS_LOGS> -7.74 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.216763902737658 > <JCHEM_PKA_STRONGEST_BASIC> -7.057186892022398 > <JCHEM_POLAR_SURFACE_AREA> 66.43 > <JCHEM_REFRACTIVITY> 148.5119 > <JCHEM_ROTATABLE_BOND_COUNT> 20 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 8.62e-06 g/l > <JCHEM_TRADITIONAL_IUPAC> linoleoylcarnitine > <JCHEM_VEBER_RULE> 0 > <LMDB_ID> LMDB00475 > <GENERIC_NAME> Linoleyl carnitine $$$$