Mrv1652309042000232D          

 21 20  0  0  1  0            999 V2000
   -3.1271    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570    0.1950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8420   -1.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2719   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570    1.0219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9869    0.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4417    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1566   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8679    0.1950    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  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  6  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 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
 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
M  END
> <DATABASE_ID>
BMDB0001480

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=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/h17,20H,2-16,19H2,1H3/t17-/m0/s1

> <INCHI_KEY>
KBUNOSOGGAARKZ-KRWDZBQOSA-N

> <FORMULA>
C18H37NO2

> <MOLECULAR_WEIGHT>
299.4919

> <EXACT_MASS>
299.282429433

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
39.55737245748067

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-1-hydroxyoctadecan-3-one

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
5.183932733333332

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.776671018108974

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.375515999596963

> <JCHEM_PKA_STRONGEST_BASIC>
7.5357847026034985

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
90.032

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ketosphinganine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001480

> <GENERIC_NAME>
3-Dehydrosphinganine

> <SYNONYMS>
(2S)-2-amino-1-hydroxyoctadecan-3-one; 1-Hydroxy-2-amino-3-oxo-octadecane; 2-amino-1-hydroxy-3-Octadecanone; 3-Dehydro-D-sphinganine; 3-dehydrosphinganine; 3-ketodihydrosphingosine; 3-Ketosphinganine; KDHS; Ketodihydrosphingosine

$$$$