Mrv0541 02241201412D          

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   26.5806   -5.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.8660   -4.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.9308   -5.2028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0011476

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H46NO7P/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/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1

> <INCHI_KEY>
NOVZJYYJYIFXJC-MZMPXXGTSA-N

> <FORMULA>
C23H46NO7P

> <MOLECULAR_WEIGHT>
479.5876

> <EXACT_MASS>
479.301189343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
55.10947703326239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
4.057077128660344

> <ALOGPS_LOGS>
-5.42

> <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>
127.73109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011476

> <GENERIC_NAME>
LysoPE(0:0/18:1(9Z))

$$$$