Mrv0541 02241201422D          

 39 38  0  0  1  0            999 V2000
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   24.2188   -7.9172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5437   -7.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5690   -7.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8685   -7.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6920   -8.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2441   -7.5275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.8544   -6.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6339   -8.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9192   -7.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5943   -7.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2695   -7.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9446   -7.5275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8065   -8.7265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5445   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2591   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9735   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6880   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4025   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1169   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8314   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5459   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2604   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9749   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6894   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4038   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1183   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8328   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5472   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2617   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9762   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6907   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4052   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9775   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9775   -9.9343    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
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 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
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 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 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  6  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB028213

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H60NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)37-28(26-31)27-36-38(33,34)35-25-24-30/h28,31H,2-27,30H2,1H3,(H,33,34)/t28-/m1/s1

> <INCHI_KEY>
BVNCTQAYPBVJJU-MUUNZHRXSA-N

> <FORMULA>
C29H60NO7P

> <MOLECULAR_WEIGHT>
565.763

> <EXACT_MASS>
565.410739791

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
69.37811402429804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-hydroxy-2-(tetracosanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
6.79

> <JCHEM_LOGP>
7.0864107753270105

> <ALOGPS_LOGS>
-6.20

> <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>
154.22050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-hydroxy-2-(tetracosanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028213

> <GENERIC_NAME>
LysoPE(0:0/24:0)

$$$$