Mrv0541 02251208222D          

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   17.6859   -3.1668    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.0984   -3.8813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   21.2584   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3291   -4.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253   -3.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9687   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6832   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3977   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1122   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8266   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5411   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4502   -5.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  1  1  0  0  0  0
  3  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
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  3 17  1  1  0  0  0
 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 31  1  1  0  0  0  0
 32 18  1  0  0  0  0
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 38 39  2  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47  6  1  0  0  0  0
 47 48  2  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0013403

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H76NO7P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-33-43-35-37(36-45-47(41,42)44-34-32-39(3,4)5)46-38(40)31-29-27-25-23-21-17-15-13-11-9-7-2/h13,15,37H,6-12,14,16-36H2,1-5H3/b15-13-/t37-/m1/s1

> <INCHI_KEY>
YMBXMIQDISYIFB-IEHWZJNJSA-N

> <FORMULA>
C38H76NO7P

> <MOLECULAR_WEIGHT>
689.9863

> <EXACT_MASS>
689.535940303

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
85.91049918728356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(hexadecyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
7.243532988528255

> <ALOGPS_LOGS>
-7.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607479245658

> <JCHEM_PKA_STRONGEST_BASIC>
-4.141001335677688

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
208.02510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(hexadecyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0013403

> <GENERIC_NAME>
PC(o-16:0/14:1(9Z))

$$$$