Mrv0541 02241201222D          

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   12.3881   -5.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6710   -5.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  6  9  1  0  0  0  0
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  5 18  1  0  0  0  0
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 48 49  2  0  0  0  0
 48 16  1  0  0  0  0
M  CHG  2   7  -1  12   1
M  END
> <DATABASE_ID>
BMDB0011205

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCC\C=C/OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H78NO7P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40(3,4)5)47-39(41)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h31,34,38H,6-30,32-33,35-37H2,1-5H3/b34-31-/t38-/m1/s1

> <INCHI_KEY>
ZUJMOGQAXDIANT-WBXWDXDJSA-N

> <FORMULA>
C39H78NO7P

> <MOLECULAR_WEIGHT>
704.0129

> <EXACT_MASS>
703.551590367

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
87.67613170784804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
8.06200235519492

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075587598

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
211.60260000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011205

> <GENERIC_NAME>
PC(P-16:0/15:0)

$$$$