Mrv0541 02241201412D          

 31 30  0  0  1  0            999 V2000
   25.7484   -7.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0733   -7.5734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3981   -7.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4235   -7.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7230   -7.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5465   -8.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0986   -7.1837    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.7088   -6.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4884   -7.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7737   -6.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4488   -7.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1239   -6.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7991   -7.1837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6610   -8.3828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150   -8.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8294   -8.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6873   -8.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4018   -8.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1162   -8.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8307   -8.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9741   -8.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6886   -8.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4030   -8.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1175   -8.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8320   -8.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8320   -9.5906    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
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  2 14  1  1  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 30  6  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011474

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C21H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h7-8,20,23H,2-6,9-19,22H2,1H3,(H,25,26)/b8-7-/t20-/m1/s1

> <INCHI_KEY>
MAFRHGZTIOAXEL-WHXUGTBJSA-N

> <FORMULA>
C21H42NO7P

> <MOLECULAR_WEIGHT>
451.5344

> <EXACT_MASS>
451.269889215

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.78953529405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.1679397986603433

> <ALOGPS_LOGS>
-5.13

> <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>
118.52909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011474

> <GENERIC_NAME>
LysoPE(0:0/16:1(9Z))

$$$$