Mrv0541 02231223092D          

 54 53  0  0  1  0            999 V2000
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   24.4741   -4.9609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   16.6936   -4.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4080   -4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1225   -4.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8370   -4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2660   -4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4094   -4.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4094   -3.7234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0009068

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,41H,3-10,12,14-16,20,23,25-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,21-18-,24-22-/t41-/m1/s1

> <INCHI_KEY>
RGWPWGGERDDMEL-LMERDAGQSA-N

> <FORMULA>
C43H78NO8P

> <MOLECULAR_WEIGHT>
768.0551

> <EXACT_MASS>
767.546504989

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
92.28110803418463

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.95

> <JCHEM_LOGP>
11.670640722470088

> <ALOGPS_LOGS>
-7.05

> <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>
223.07630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009068

> <GENERIC_NAME>
PE(18:1(9Z)/20:3(8Z,11Z,14Z))

$$$$