Mrv0541 02251203412D          

 58 57  0  0  1  0            999 V2000
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   22.7092    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   24.0276   11.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6776   11.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.2815   13.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB026717

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCC=CCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H90NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h17-20,45H,3-16,21-44,48H2,1-2H3,(H,51,52)/t45-/m1/s1

> <INCHI_KEY>
QCZKQETVYPDPRM-WBVITSLISA-N

> <FORMULA>
C47H90NO8P

> <MOLECULAR_WEIGHT>
828.1932

> <EXACT_MASS>
827.640405373

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
105.45774530961549

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-(docos-13-enoyloxy)-2-(icos-11-enoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.61

> <JCHEM_LOGP>
14.172758695803422

> <ALOGPS_LOGS>
-7.28

> <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>
134.38000000000002

> <JCHEM_REFRACTIVITY>
239.24710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.38e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-(docos-13-enoyloxy)-2-(icos-11-enoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB026717

> <GENERIC_NAME>
PE(22:1(13Z)/20:1(11Z))

$$$$