m4
  Mrv1572012171518022D          

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  -10.1549    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8690    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
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  2  3  1  0  0  0  0
  3 12  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
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  9 10  1  0  0  0  0
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  9  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB000814

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COCCCCCCCCCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H75O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H2,39,40,41)/t36-/m1/s1

> <INCHI_KEY>
BIMPCBJDAYKNLD-PSXMRANNSA-N

> <FORMULA>
C37H75O7P

> <MOLECULAR_WEIGHT>
662.974

> <EXACT_MASS>
662.525041753

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
84.1898855917419

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-(hexadecyloxy)-2-(octadecanoyloxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
9.40

> <JCHEM_LOGP>
13.149460676666665

> <ALOGPS_LOGS>
-6.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.344941703576107

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3191155385434845

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1410029745884644

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
188.01919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(hexadecyloxy)-2-(octadecanoyloxy)propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB11145

> <GENERIC_NAME>
PA(16:0e/18:0)

$$$$