Mrv0541 02241203382D          

 44 43  0  0  1  0            999 V2000
    4.0976   -3.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9488   -4.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9508   -2.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1145   -3.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2439   -3.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153   -2.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6600   -4.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5266   -3.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3776   -4.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -2.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0889   -4.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555   -3.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8066   -4.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5178   -4.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3840   -3.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1017   -2.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8130   -3.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307   -2.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2354   -4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2418   -3.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9595   -2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9467   -4.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6707   -3.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6644   -4.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3884   -3.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3756   -4.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0997   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0932   -4.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8214   -2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1037   -3.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2462   -3.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5286   -3.4368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8173   -3.0186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8042   -4.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5219   -4.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5327   -3.0633    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.8237   -2.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7978   -5.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2680   -2.3230    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.0817   -3.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3925   -2.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9572   -3.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6749   -3.0407    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 37  1  0  0  0  0
  4 37  1  0  0  0  0
  5 37  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 31  1  0  0  0  0
 30 37  1  0  0  0  0
 31 42  1  0  0  0  0
 32 33  1  0  0  0  0
 32 43  1  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  6  0  0  0
 34 38  1  1  0  0  0
 35 36  1  0  0  0  0
 35 39  2  0  0  0  0
 40 44  1  0  0  0  0
 41 44  2  0  0  0  0
 42 44  1  0  0  0  0
 43 44  1  0  0  0  0
M  CHG  2  37   1  40  -1
M  END
> <DATABASE_ID>
FDB028763

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C35H71N2O6P/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-34(38)33(32-43-44(40,41)42-31-30-37(3,4)5)36-35(39)29-27-25-23-20-15-13-11-9-7-2/h26,28,33-34,38H,6-25,27,29-32H2,1-5H3,(H-,36,39,40,41)/b28-26+/t33-,34+/m0/s1

> <INCHI_KEY>
HZCLJRFPXMKWHR-FEBLJDHQSA-N

> <FORMULA>
C35H71N2O6P

> <MOLECULAR_WEIGHT>
646.9218

> <EXACT_MASS>
646.504974526

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
79.95925348353897

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R,4E)-2-dodecanamido-3-hydroxyoctadec-4-en-1-yl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
6.28712717619508

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.499201320641198

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8709150288593719

> <JCHEM_PKA_STRONGEST_BASIC>
0.011796153944252485

> <JCHEM_POLAR_SURFACE_AREA>
107.92000000000002

> <JCHEM_REFRACTIVITY>
195.53790000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.63e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,3R,4E)-2-dodecanamido-3-hydroxyoctadec-4-en-1-yl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028763

> <GENERIC_NAME>
SM(d18:1/12:0)

$$$$