Mrv0541 02241201432D          

 37 36  0  0  1  0            999 V2000
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   25.2618  -14.5184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   26.6121  -14.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.2872  -14.1286    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.8974  -13.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6771  -14.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9624  -13.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6375  -14.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3127  -13.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9063  -14.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
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  5  3  1  0  0  0  0
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 10  7  1  0  0  0  0
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  2 14  1  1  0  0  0
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 36  5  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011522

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h6-7,9-10,26,29H,2-5,8,11-25,28H2,1H3,(H,31,32)/b7-6-,10-9-/t26-/m1/s1

> <INCHI_KEY>
XXZVISSNQKLBNF-IPQYAGCOSA-N

> <FORMULA>
C27H52NO7P

> <MOLECULAR_WEIGHT>
533.678

> <EXACT_MASS>
533.348139535

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
62.209754451715426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-hydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
5.90

> <JCHEM_LOGP>
5.473430103142333

> <ALOGPS_LOGS>
-5.86

> <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>
147.25170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-hydroxypropoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011522

> <GENERIC_NAME>
LysoPE(22:2(13Z,16Z)/0:0)

$$$$