Mrv0541 02241201422D          

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   22.8634  -16.1771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1883  -15.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2137  -16.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5132  -16.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3366  -16.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8887  -15.7874    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.4990  -15.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2785  -16.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5639  -15.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2390  -15.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9141  -15.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6526  -15.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3671  -16.1772    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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M  END
> <DATABASE_ID>
BMDB0011509

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H42NO7P/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/h3-4,6-7,9-10,22,25H,2,5,8,11-21,24H2,1H3,(H,27,28)/b4-3-,7-6-,10-9-/t22-/m1/s1

> <INCHI_KEY>
NTBBASCGALPTDC-WOBXFXBNSA-N

> <FORMULA>
C23H42NO7P

> <MOLECULAR_WEIGHT>
475.5558

> <EXACT_MASS>
475.269889215

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
52.037616776718295

> <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,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
3.3332337864756663

> <ALOGPS_LOGS>
-5.07

> <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>
129.9643

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011509

> <GENERIC_NAME>
LysoPE(18:3(9Z,12Z,15Z)/0:0)

$$$$