Mrv1652304202019522D 21 20 0 0 0 0 999 V2000 10009.876910007.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10009.161410007.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10008.445910007.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10007.621510007.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.906810007.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10006.192010007.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10005.477310007.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.762610007.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.047910007.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.333110007.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.618310007.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.903710007.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.186910007.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.903710008.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10010.590410007.4857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10011.305810007.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10012.021410007.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10012.734810007.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10013.450310007.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10014.165810007.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10010.590410006.6603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 3 4 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 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 15 16 1 0 0 0 0 15 21 1 6 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 M END > <DATABASE_ID> FDB112215 > <DATABASE_NAME> foodb > <SMILES> CCCCC[C@H](O)\C=C\C=C/CCCCCCCC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1 > <INCHI_KEY> HNICUWMFWZBIFP-IRQZEAMPSA-N > <FORMULA> C18H32O3 > <MOLECULAR_WEIGHT> 296.4449 > <EXACT_MASS> 296.23514489 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 53 > <JCHEM_AVERAGE_POLARIZABILITY> 37.261982452500305 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid > <ALOGPS_LOGP> 5.88 > <JCHEM_LOGP> 5.191065727333333 > <ALOGPS_LOGS> -5.00 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 17.795677909269454 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.9881674023842 > <JCHEM_PKA_STRONGEST_BASIC> -1.5759706009659333 > <JCHEM_POLAR_SURFACE_AREA> 57.53 > <JCHEM_REFRACTIVITY> 90.0343 > <JCHEM_ROTATABLE_BOND_COUNT> 14 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.98e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> 13-hydroxyoctadecadienoic acid > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB112215 > <GENERIC_NAME> 13-HODE $$$$