Mrv1652305021818022D          

 25 24  0  0  1  0            999 V2000
    3.5724   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.2171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.1954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -1.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.2171    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591   -0.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3 19  1  1  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5 20  1  6  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 21  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 22  2  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000277

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1

> <INCHI_KEY>
DUYSYHSSBDVJSM-KRWOKUGFSA-N

> <FORMULA>
C18H38NO5P

> <MOLECULAR_WEIGHT>
379.4718

> <EXACT_MASS>
379.248759843

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
43.72518462201269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.4308577209914204

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.536955220016789

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5101480725523198

> <JCHEM_PKA_STRONGEST_BASIC>
9.696799178860074

> <JCHEM_POLAR_SURFACE_AREA>
113.01000000000002

> <JCHEM_REFRACTIVITY>
102.76489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sphingosine 1-phosphate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000277

> <GENERIC_NAME>
Sphingosine 1-phosphate

> <SYNONYMS>
(2S,3R,4E)-1-(dihydrogen phosphate)2-amino-4-Octadecene-1,3-diol; C18-Sphingosine 1-phosphate; D-erythro-Sphingosine-1-phosphate; Sphingosine 1-phosphate; Sphingosine 1-phosphic acid

$$$$