Mrv0541 02241201432D          

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   25.0081  -17.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5602  -15.9936    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.1705  -15.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.2354  -15.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.5856  -15.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.1226  -17.1927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0011513

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h6-7,9-10,24,27H,2-5,8,11-23,26H2,1H3,(H,29,30)/b7-6-,10-9-/t24-/m1/s1

> <INCHI_KEY>
QJHRNPQXCMXOOH-XBJNFHHOSA-N

> <FORMULA>
C25H48NO7P

> <MOLECULAR_WEIGHT>
505.6249

> <EXACT_MASS>
505.316839407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
57.84795521920985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
5.27

> <JCHEM_LOGP>
4.584292773142334

> <ALOGPS_LOGS>
-5.58

> <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>
138.04970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011513

> <GENERIC_NAME>
LysoPE(20:2(11Z,14Z)/0:0)

$$$$