Mrv0541 02241201422D          

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   22.5001  -16.7566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8249  -16.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8503  -16.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1498  -16.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9732  -17.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1356  -15.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9152  -17.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2005  -15.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8756  -16.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5507  -15.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0878  -17.5659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2892  -16.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0037  -16.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  3  1  0  0  0  0
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  5 32  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011505

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCCCC\C=C/CCCCCC)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h7-8,22,25H,2-6,9-21,24H2,1H3,(H,27,28)/b8-7-/t22-/m1/s1

> <INCHI_KEY>
WAYKKNOEMJFLDI-KOIKXXGWSA-N

> <FORMULA>
C23H46NO7P

> <MOLECULAR_WEIGHT>
479.5876

> <EXACT_MASS>
479.301189343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
54.66879599205419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.057077099808999

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655705215902849

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690837557474262

> <JCHEM_PKA_STRONGEST_BASIC>
9.999833383834863

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
127.73109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011505

> <GENERIC_NAME>
LysoPE(18:1(11Z)/0:0)

$$$$