Mrv0541 02231223222D          

 51 50  0  0  1  0            999 V2000
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   23.6786   -4.5975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   26.3790   -3.8180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0541   -4.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7292   -3.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7533   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7546   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4691   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3270   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0415   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
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  2  6  1  6  0  0  0
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M  END
> <DATABASE_ID>
BMDB0009252

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41)49-40(43)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h17-18,38H,3-16,19-37,41H2,1-2H3,(H,44,45)/b18-17-/t38-/m1/s1

> <INCHI_KEY>
NFNNYRWXNCCSSL-DYFSFZQGSA-N

> <FORMULA>
C40H78NO8P

> <MOLECULAR_WEIGHT>
732.023

> <EXACT_MASS>
731.546504989

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
90.18615522888126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-(pentadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.67

> <JCHEM_LOGP>
11.422699697470085

> <ALOGPS_LOGS>
-7.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
205.92350000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(11Z)-icos-11-enoyloxy]-2-(pentadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009252

> <GENERIC_NAME>
PE(20:1(11Z)/15:0)

$$$$