
  Mrv0541 10101207542D          

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   23.4237   -7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5658   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1368   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.9960   -9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB002030

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H71O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)47-35(33-46-48(42,43)45-31-34(39)30-38)32-44-36(40)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,34-35,38-39H,3-12,14,16-33H2,1-2H3,(H,42,43)/b15-13-

> <INCHI_KEY>
XINYTKIWPKLZAT-SQFISAMPSA-N

> <FORMULA>
C37H71O10P

> <MOLECULAR_WEIGHT>
706.9274

> <EXACT_MASS>
706.478485004

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
84.73905707564921

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,3-dihydroxypropoxy)({2-[(9Z)-hexadec-9-enoyloxy]-3-(pentadecanoyloxy)propoxy})phosphinic acid

> <ALOGPS_LOGP>
7.48

> <JCHEM_LOGP>
10.130561197666664

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
191.8245

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropoxy(2-[(9Z)-hexadec-9-enoyloxy]-3-(pentadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
