Mrv0541 02231223182D          

 48 47  0  0  1  0            999 V2000
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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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    7.2063   -4.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4932   -4.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9222   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6366   -4.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6380   -3.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0009185

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H64NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20-21,35H,3-4,6,8-9,14-15,18-19,22-34,38H2,1-2H3,(H,41,42)/b7-5-,12-10-,13-11-,17-16-,21-20-/t35-/m1/s1

> <INCHI_KEY>
AUBOWNBLQGRZET-CGJCSFBASA-N

> <FORMULA>
C37H64NO8P

> <MOLECULAR_WEIGHT>
681.8797

> <EXACT_MASS>
681.436954541

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
78.12069291376652

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.42

> <JCHEM_LOGP>
8.64130707580342

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.868800313658197

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
196.58690000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009185

> <GENERIC_NAME>
PE(18:4(6Z,9Z,12Z,15Z)/14:1(9Z))

$$$$