Mrv1652303062020102D 21 20 0 0 0 0 999 V2000 10018.988210015.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10018.272710015.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10017.557510015.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10016.844010015.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10016.128510015.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10015.413110015.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10014.697610015.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10013.982910015.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10013.268010015.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10012.553510015.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10011.839010015.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10011.124210015.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10010.409510015.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10009.694910015.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10008.980410015.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10019.701510015.6194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10020.417010015.2073 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10021.130310015.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10021.845710015.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10020.417010014.3821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10019.701510016.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 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 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 1 0 0 0 17 18 1 0 0 0 0 17 20 1 6 0 0 0 18 19 1 0 0 0 0 M END > <DATABASE_ID> FDB005463 > <DATABASE_NAME> foodb > <SMILES> CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO > <INCHI_IDENTIFIER> InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1 > <INCHI_KEY> WWUZIQQURGPMPG-KRWOKUGFSA-N > <FORMULA> C18H37NO2 > <MOLECULAR_WEIGHT> 299.4919 > <EXACT_MASS> 299.282429433 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 58 > <JCHEM_AVERAGE_POLARIZABILITY> 39.37106203313908 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol > <ALOGPS_LOGP> 5.15 > <JCHEM_LOGP> 4.5665800486666654 > <ALOGPS_LOGS> -4.89 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 15.19039459699287 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.116140546669914 > <JCHEM_PKA_STRONGEST_BASIC> 9.234294901231742 > <JCHEM_POLAR_SURFACE_AREA> 66.48 > <JCHEM_REFRACTIVITY> 91.89199999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.90e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> sphingosine > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB005463 > <GENERIC_NAME> Cerebroside $$$$