Mrv0541 02231223352D          

 51 50  0  0  1  0            999 V2000
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   20.7027   -4.6467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   23.4031   -3.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2904   -5.4560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7788   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4932   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2077   -4.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3511   -4.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0656   -4.6467    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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  6 36  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0009444

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)47-38-40(39-49-50(44,45)48-37-35-42)46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,33,36,40H,3-4,6,8-10,12,14-16,18,20,23-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b7-5-,13-11-,19-17-,22-21-,36-33-/t40-/m1/s1

> <INCHI_KEY>
SRUAKYVBZXWUPJ-BUODQXDTSA-N

> <FORMULA>
C41H74NO7P

> <MOLECULAR_WEIGHT>
724.0025

> <EXACT_MASS>
723.520290239

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
87.72667176946523

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.05

> <JCHEM_LOGP>
11.174278031892179

> <ALOGPS_LOGS>
-7.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688218867348887

> <JCHEM_PKA_STRONGEST_BASIC>
9.99992933636245

> <JCHEM_POLAR_SURFACE_AREA>
117.31

> <JCHEM_REFRACTIVITY>
214.21280000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009444

> <GENERIC_NAME>
PE(20:4(8Z,11Z,14Z,17Z)/P-16:0)

$$$$