Mrv0541 02241201402D          

 29 28  0  0  1  0            999 V2000
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   25.3876   -7.6422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7124   -7.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7378   -7.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0373   -7.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.0231   -6.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.0880   -6.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7631   -7.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1463   -9.6593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  8  7  2  0  0  0  0
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 10  7  1  0  0  0  0
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 28  6  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011471

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)27-18(16-21)17-26-28(23,24)25-15-14-20/h5-6,18,21H,2-4,7-17,20H2,1H3,(H,23,24)/b6-5-/t18-/m1/s1

> <INCHI_KEY>
OMFJMHRPSFBIAJ-OOFWQKGWSA-N

> <FORMULA>
C19H38NO7P

> <MOLECULAR_WEIGHT>
423.4813

> <EXACT_MASS>
423.238589087

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.66320299971933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-hydroxy-2-[(9Z)-tetradec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.2788024686603436

> <ALOGPS_LOGS>
-4.41

> <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>
109.32709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-hydroxy-2-[(9Z)-tetradec-9-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011471

> <GENERIC_NAME>
LysoPE(0:0/14:1(9Z))

$$$$