Mrv1652303062020092D          

 13 12  0  0  0  0            999 V2000
 9992.4480 9992.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1619 9993.0426    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9993.8772 9992.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5926 9993.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3059 9992.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0212 9993.0426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7511 9993.7559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.5763 9993.7559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7335 9993.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.0188 9992.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.3042 9993.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.5897 9992.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.0188 9991.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00757

> <DATABASE_NAME>
YMDB

> <SMILES>
NCCOP(O)(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)

> <INCHI_KEY>
JZNWSCPGTDBMEW-UHFFFAOYSA-N

> <FORMULA>
C5H14NO6P

> <MOLECULAR_WEIGHT>
215.1415

> <EXACT_MASS>
215.055873697

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.073348670448354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)(2,3-dihydroxypropoxy)phosphinic acid

> <ALOGPS_LOGP>
-2.31

> <JCHEM_LOGP>
-3.3911924765119976

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.641343579378521

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690882900003905

> <JCHEM_PKA_STRONGEST_BASIC>
9.999830157645516

> <JCHEM_POLAR_SURFACE_AREA>
122.24000000000001

> <JCHEM_REFRACTIVITY>
43.8211

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycerophosphorylethanolamine

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00757

> <GENERIC_NAME>
Glycerylphosphorylethanolamine

> <SYNONYMS>
2-aminoethyl ester 1-Glycerophosphoric acid; a-Glycerophosphorylethanolamine; alpha-Glycerophosphorylethanolamine; Glycerol 3-phosphoethanolamine; Glycerol 3-phosphorylethanolamine; Glycerophosphoethanolamine; Glycerophosphorylethanolamine; Glyceryl-3-phosphorylethanolamine; Glycerylphosphorylethanolamine; GPEA; sn-glycero-3-Phosphoethanolamine; sn-Glycerol-3-phosphoethanolamine

$$$$