Mrv0541 02241201412D          

 33 32  0  0  1  0            999 V2000
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   25.2893   -9.1155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.6142   -8.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6396   -9.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9390   -9.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7625   -9.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3146   -8.7257    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.9249   -8.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.9898   -8.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6649   -8.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3400   -8.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9019  -10.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6164   -9.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3309  -10.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 32  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011479

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/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>
JGWWMNVPHKMUCV-WOBXFXBNSA-N

> <FORMULA>
C23H42NO7P

> <MOLECULAR_WEIGHT>
475.5558

> <EXACT_MASS>
475.269889215

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
52.34249679615983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
3.333233815327011

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579269652388977

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688048676175866

> <JCHEM_PKA_STRONGEST_BASIC>
9.999917895738319

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
129.9643

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011479

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

$$$$