Mrv0541 02241221142D          

 33 32  0  0  1  0            999 V2000
    4.7586   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756   -3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1901   -3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9046   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046   -4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190   -5.2224    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.2065   -5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0315   -4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335   -5.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480   -6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480   -7.6974    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.8730   -7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480   -8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2230   -7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901   -2.7474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756   -1.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756   -4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  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 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 17 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 16 33  1  6  0  0  0
M  CHG  1  26   1
M  END
> <DATABASE_ID>
FDB004299

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H49N2O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)23(25-22-27)21-32-33(29,30)31-20-19-26(2,3)4/h17-18,22-24,28H,5-16,19-21H2,1-4H3,(H-,25,27,29,30)/p+1/b18-17+/t23-,24+/m0/s1

> <INCHI_KEY>
LRYZPFWEZHSTHD-HEFFAWAOSA-O

> <FORMULA>
C24H50N2O6P

> <MOLECULAR_WEIGHT>
493.6374

> <EXACT_MASS>
493.340648854

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
57.399226593020245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4E)-3-hydroxy-2-formamidooctadec-4-en-1-yl]oxy}[2-(trimethylazaniumyl)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
0.4474305408615883

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.766384458239667

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8668954323646556

> <JCHEM_PKA_STRONGEST_BASIC>
-0.42747390174566646

> <JCHEM_POLAR_SURFACE_AREA>
105.09000000000002

> <JCHEM_REFRACTIVITY>
146.1332

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4E)-3-hydroxy-2-formamidooctadec-4-en-1-yl]oxy(2-(trimethylammonio)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB004299

> <GENERIC_NAME>
Glycolipids

$$$$