Mrv1652305301723422D          

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   12.9592   -8.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6735   -8.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3881   -8.9160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1014   -8.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605   -8.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1026   -7.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1025   -9.3285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3867   -8.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6724   -8.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2434   -8.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8144   -8.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0998   -8.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5303   -9.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158  -10.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1014   -9.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6724   -9.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02043

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)

> <INCHI_KEY>
BIABMEZBCHDPBV-UHFFFAOYSA-N

> <FORMULA>
C38H75O10P

> <MOLECULAR_WEIGHT>
722.982

> <EXACT_MASS>
722.509785613

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
87.38554033611291

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2,3-bis(hexadecanoyloxy)propoxy](2,3-dihydroxypropoxy)phosphinic acid

> <ALOGPS_LOGP>
7.80

> <JCHEM_LOGP>
10.937051519333334

> <ALOGPS_LOGS>
-6.71

> <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>
195.30890000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C16:0 phosphatidylglycerol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02043

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02025

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,2-Dipalmitoyl-Phosphatidyl-Glycerole

$$$$