Mrv1652307072022142D          

 25 24  0  0  1  0            999 V2000
  -15.9714    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2569    5.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5424    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8279    5.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1135    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3990    5.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6845    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9701    5.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2556    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5411    5.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8267    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1122    5.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3977    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6832    5.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9688    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2543    5.3322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2543    6.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398    4.9197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5398    4.0947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8253    5.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109    4.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964    5.3322    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8100    6.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    4.9176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849    6.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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 15  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00299

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H40NO5P/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/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/t17-,18+/m0/s1

> <INCHI_KEY>
YHEDRJPUIRMZMP-ZWKOTPCHSA-N

> <FORMULA>
C18H40NO5P

> <MOLECULAR_WEIGHT>
381.4877

> <EXACT_MASS>
381.264409907

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
45.31644452987584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2S,3R)-2-amino-3-hydroxyoctadecyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.6368676849972195

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.547963394199049

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5211388030394741

> <JCHEM_PKA_STRONGEST_BASIC>
9.75027100017317

> <JCHEM_POLAR_SURFACE_AREA>
113.01000000000002

> <JCHEM_REFRACTIVITY>
101.80229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrosphingosine 1-phosphate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00299

> <GENERIC_NAME>
Sphinganine 1-phosphate

> <SYNONYMS>
2-amino-3-hydroxyoctadecyl dihydrogen phosphate; Dihydrosphingosine 1-phosphate; dihydrosphingosine-1-phosphate; Sphinganine 1-phosphate; Sphinganine 1-phosphic acid

$$$$