
  Mrv0541 02231221482D          

 49 48  0  0  1  0            999 V2000
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   21.9796  -10.0681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.4527  -10.8477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5673  -10.8774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7343  -10.0681    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.0271  -11.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.7459  -10.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7687  -10.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832   -9.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1977  -10.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9121   -9.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6266  -10.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3411   -9.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0556  -10.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7701   -9.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4845  -10.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1990   -9.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9135  -10.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6279   -9.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3425  -10.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0569   -9.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7714  -10.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4859   -9.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2003  -10.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9148   -9.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9148   -8.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5922  -10.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3066  -11.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0211  -10.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7356  -11.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4500  -10.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1646  -11.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8790  -11.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5935  -10.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3080  -11.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0225  -11.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7369  -10.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4514  -11.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1659  -10.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8804  -11.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5949  -10.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3093  -11.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0238  -10.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7383  -11.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
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  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
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  8 10  2  0  0  0  0
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  8  4  1  0  0  0  0
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  6 48  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000746

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37H,3-11,13,15-17,19,21-36H2,1-2H3,(H2,42,43,44)/b14-12-,20-18-/t37-/m1/s1

> <INCHI_KEY>
QYYWMYCDFOLKKH-DAKWMOBOSA-N

> <FORMULA>
C39H73O8P

> <MOLECULAR_WEIGHT>
700.9659

> <EXACT_MASS>
700.504305824

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
85.10905143814554

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
9.14

> <JCHEM_LOGP>
12.93395909733333

> <ALOGPS_LOGS>
-7.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.343234649149876

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3174060830586427

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159310865181

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
199.209

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
