Mrv0541 02241201402D          

 57 56  0  0  1  0            999 V2000
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   24.0147   -4.1694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   26.7152   -3.3898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7881   -3.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9199   -3.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025   -4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854   -3.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3403   -4.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 15  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0011461

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](CO\C=C/CCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H92NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h18,20,39,42,46H,3-17,19,21-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b20-18-,42-39-/t46-/m1/s1

> <INCHI_KEY>
KZXAUVZMKNTPPV-RZMAMCSTSA-N

> <FORMULA>
C47H92NO7P

> <MOLECULAR_WEIGHT>
814.2096

> <EXACT_MASS>
813.661140815

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
103.82191404311072

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-2-(tetracosanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.93

> <JCHEM_LOGP>
14.92745499344988

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688005890409598

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362282

> <JCHEM_POLAR_SURFACE_AREA>
117.31

> <JCHEM_REFRACTIVITY>
238.46900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-2-(tetracosanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011461

> <GENERIC_NAME>
PE(P-18:1(9Z)/24:0)

$$$$