3081457
  Mrv0541 07101213362D          

 30 29  0  0  1  0            999 V2000
    5.6655    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -0.7631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652    0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077    0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2519    0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656   -0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4232   -0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2519    1.4933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.4933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.4933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5087    1.1575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6808    0.1568    0.0000 H   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
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  1  0  0  0  0
  6 29  1  0  0  0  0
  8 16  1  0  0  0  0
  8 30  1  0  0  0  0
  9 16  2  0  0  0  0
 13 10  1  6  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001632

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])OP(=O)(O[H])OC([H])([H])C([H])(O[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/t4?,5-/m0/s1

> <INCHI_KEY>
ZWZWYGMENQVNFU-AKGZTFGVSA-N

> <FORMULA>
C6H14NO8P

> <MOLECULAR_WEIGHT>
259.151

> <EXACT_MASS>
259.045702941

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
21.467322628226405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}propanoic acid

> <ALOGPS_LOGP>
-2.80

> <JCHEM_LOGP>
-4.308619109424487

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.213431235520876

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5080083930697228

> <JCHEM_PKA_STRONGEST_BASIC>
9.37658104597518

> <JCHEM_POLAR_SURFACE_AREA>
159.54000000000002

> <JCHEM_REFRACTIVITY>
49.65100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-glycerophosphoserine

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21224

> <GENERIC_NAME>
Glycerophosphoserine

$$$$