Mrv1652301312018072D 22 21 0 0 0 0 999 V2000 10005.359310008.3657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10006.073710007.9523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10006.788110008.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10007.502410007.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10008.216710008.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10008.931810007.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10009.755010007.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10010.468910008.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10011.184810007.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10011.900810008.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10012.614810007.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10013.328710008.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.788110009.1905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10005.359310009.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.645010009.6011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10003.926610009.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.645010010.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.791510010.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.653310007.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.653310007.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10005.367410006.7038 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10003.939010006.7038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 6 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 13 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 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 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M CHG 2 15 1 21 -1 M END > <DATABASE_ID> LMDB01102 > <DATABASE_NAME> LMDB > <SMILES> CCCCC\C=C/C=C/C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C > <INCHI_IDENTIFIER> InChI=1S/C17H29NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h9-12,15H,5-8,13-14H2,1-4H3/b10-9-,12-11+/t15-/m1/s1 > <INCHI_KEY> URTBCBICNCMCPB-CWUOWYQYSA-N > <FORMULA> C17H29NO4 > <MOLECULAR_WEIGHT> 311.422 > <EXACT_MASS> 311.209658418 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 51 > <JCHEM_AVERAGE_POLARIZABILITY> 35.44748060172833 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3R)-3-[(2E,4Z)-deca-2,4-dienoyloxy]-4-(trimethylazaniumyl)butanoate > <ALOGPS_LOGP> -1.00 > <JCHEM_LOGP> -0.7646289694717456 > <ALOGPS_LOGS> -6.30 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.126861144182948 > <JCHEM_PKA_STRONGEST_BASIC> -6.827438151598193 > <JCHEM_POLAR_SURFACE_AREA> 66.43 > <JCHEM_REFRACTIVITY> 111.68059999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.84e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (3R)-3-[(2E,4Z)-deca-2,4-dienoyloxy]-4-(trimethylammonio)butanoate > <JCHEM_VEBER_RULE> 0 > <LMDB_ID> LMDB01102 > <GENERIC_NAME> 2-trans,4-cis-Decadienoylcarnitine $$$$