Mrv0541 08141218052D          

 32 31  0  0  0  0            999 V2000
    3.0791    8.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232    7.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    6.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    6.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    5.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586    4.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823    4.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264    3.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3532    2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1327    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5359    2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1596    2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3960    0.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7724    0.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4982    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9660    1.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3423    2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1755    0.6975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2778    3.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0950    3.1279    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   12.8291    0.6140    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9092    1.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9928    0.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7455    1.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5628    1.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    1.2376    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618    4.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    3.1279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24 21  2  0  0  0  0
 27 17  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31  7  1  0  0  0  0
 32  8  1  0  0  0  0
M  CHG  2  24   1  25  -1
M  RAD  2  22   3  24   2
M  END
> <DATABASE_ID>
M2MDB001552

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCC(=[O+])OC(CO)COP([O-])(=O)OCC[N]

> <INCHI_IDENTIFIER>
InChI=1S/C21H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h7-8,20,23H,2-6,9-19H2,1H3,(H,25,26)/q+1/p-1/b8-7+

> <INCHI_KEY>
XUIKIGYKPTVAIJ-BQYQJAHWSA-M

> <FORMULA>
C21H39NO7P

> <MOLECULAR_WEIGHT>
448.5106

> <EXACT_MASS>
448.246414119

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
50.535554105092224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(3-hydroxy-2-{[(9E)-1-(λ³-oxidanyliumylidene)hexadec-9-en-1-yl]oxy}propyl phosphonato)oxy]ethyl}azanylidene

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
3.2929320081875564

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.283887912587161

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8744572379820568

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1129600199213128

> <JCHEM_POLAR_SURFACE_AREA>
105.12000000000002

> <JCHEM_REFRACTIVITY>
115.88529999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[(3-hydroxy-2-{[(9E)-1-(λ³-oxidanyliumylidene)hexadec-9-en-1-yl]oxy}propyl phosphonato)oxy]ethyl}azanylidene

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21143

> <GENERIC_NAME>
2-Acyl-sn-glycero-3-phosphoethanolamine (N-C16:1)

$$$$