Mrv0541 02231223112D          

 49 48  0  0  1  0            999 V2000
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   22.2990   -2.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3638   -2.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.7141   -2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4526   -3.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1670   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3104   -3.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0250   -3.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7394   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4539   -3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1684   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8828   -3.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5973   -3.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3118   -3.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0263   -3.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7408   -3.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5986   -2.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0009087

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39)47-38(41)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h11,13,17-18,36H,3-10,12,14-16,19-35,39H2,1-2H3,(H,42,43)/b13-11-,18-17-/t36-/m1/s1

> <INCHI_KEY>
PYJBSHSCZBTUBJ-QYTRANCOSA-N

> <FORMULA>
C38H72NO8P

> <MOLECULAR_WEIGHT>
701.9539

> <EXACT_MASS>
701.499554797

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
83.66568540423661

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(pentadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.15

> <JCHEM_LOGP>
10.171640710803421

> <ALOGPS_LOGS>
-6.90

> <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>
197.83810000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.85e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(pentadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009087

> <GENERIC_NAME>
PE(18:2(9Z,12Z)/15:0)

$$$$