Mrv0541 02241201422D          

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   22.4134  -17.8677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7381  -17.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7637  -17.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0630  -17.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8864  -18.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4388  -17.4780    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.0490  -16.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.1140  -17.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7891  -17.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4643  -17.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9160  -17.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 32  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011507

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H44NO7P/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/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/b7-6-,10-9-/t22-/m1/s1

> <INCHI_KEY>
DBHKHNGBVGWQJE-USWSLJGRSA-N

> <FORMULA>
C23H44NO7P

> <MOLECULAR_WEIGHT>
477.5717

> <EXACT_MASS>
477.285539279

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
53.22949314948558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
3.695155443142332

> <ALOGPS_LOGS>
-5.30

> <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>
128.8477

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011507

> <GENERIC_NAME>
LysoPE(18:2(9Z,12Z)/0:0)

$$$$