Mrv0541 02241201412D          

 37 36  0  0  1  0            999 V2000
   25.6600   -7.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9849   -8.2217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3097   -7.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3351   -8.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6346   -8.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581   -9.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0102   -7.8319    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.6204   -7.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4000   -8.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6853   -7.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3604   -7.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0355   -7.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7107   -7.8319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5726   -9.0310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7396   -9.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4540   -9.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1685   -9.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8830   -9.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5975   -9.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3120   -9.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0264   -9.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7409   -9.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4554   -9.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1698   -9.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8843   -9.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5988   -9.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3133   -9.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0278   -9.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7422   -9.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4567   -9.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1712   -9.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8857   -9.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6002   -9.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3147   -9.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0291   -9.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7436   -9.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7436  -10.2388    0.0000 O   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  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  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
  2 14  1  1  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  1  0  0  0  0
 21 22  1  0  0  0  0
 22 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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36  6  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB028206

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C27H56NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h26,29H,2-25,28H2,1H3,(H,31,32)/t26-/m1/s1

> <INCHI_KEY>
NVLXNEISHNIEBO-AREMUKBSSA-N

> <FORMULA>
C27H56NO7P

> <MOLECULAR_WEIGHT>
537.7098

> <EXACT_MASS>
537.379439663

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
65.0935138554408

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(docosanoyloxy)-3-hydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
6.197273445327009

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579269652388977

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688048676175866

> <JCHEM_PKA_STRONGEST_BASIC>
9.999917895738319

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
145.01850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-(docosanoyloxy)-3-hydroxypropoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028206

> <GENERIC_NAME>
LysoPE(0:0/22:0)

$$$$