Mrv0541 08141218052D          

 30 29  0  0  0  0            999 V2000
    2.1272    7.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    6.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    6.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254    5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199    4.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217    4.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162    3.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180    2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051    2.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996    1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8922    2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6296   -0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0352    0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8646    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609    0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6665    1.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4223   -0.2591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6573    2.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4775    2.4866    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   10.0760   -0.1672    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.2201    1.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425   -0.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0536    0.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8738    1.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6481    0.4273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088    3.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254    2.4866    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
 15 14  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  2  0  0  0  0
 25 15  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  2  0  0  0  0
 28 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29  7  1  0  0  0  0
 30  8  1  0  0  0  0
M  CHG  2  22   1  23  -1
M  RAD  2  20   3  22   2
M  END
> <DATABASE_ID>
M2MDB001550

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H36NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)27-18(16-21)17-26-28(23,24)25-15-14-20/h7-8,18,21H,2-6,9-17H2,1H3,(H,23,24)/q+1/p-1/b8-7+

> <INCHI_KEY>
HKCNGLIGQOJKHG-BQYQJAHWSA-M

> <FORMULA>
C19H35NO7P

> <MOLECULAR_WEIGHT>
420.4575

> <EXACT_MASS>
420.215113991

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.292493916835284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(3-hydroxy-2-{[(7E)-1-(λ³-oxidanyliumylidene)tetradec-7-en-1-yl]oxy}propyl phosphonato)oxy]ethyl}azanylidene

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
2.4037946781875563

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.283887912587154

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8744572379820568

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1129600199213154

> <JCHEM_POLAR_SURFACE_AREA>
105.12000000000002

> <JCHEM_REFRACTIVITY>
106.68329999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[(3-hydroxy-2-{[(7E)-1-(λ³-oxidanyliumylidene)tetradec-7-en-1-yl]oxy}propyl phosphonato)oxy]ethyl}azanylidene

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21141

> <GENERIC_NAME>
2-Acyl-sn-glycero-3-phosphoethanolamine (N-C14:1)

$$$$