Mrv0541 02241200502D          

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   18.8059  -13.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6639  -14.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3783  -13.6772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5204  -14.5023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9494  -14.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0010331

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-22-19(25)17(23)18(24)20(29-22)21(26)27/h17-20,22-25H,2-16H2,1H3,(H,26,27)/t17-,18-,19+,20-,22+/m0/s1

> <INCHI_KEY>
QFUQXEVPTHAOHS-SXFAUFNYSA-N

> <FORMULA>
C22H42O7

> <MOLECULAR_WEIGHT>
418.5647

> <EXACT_MASS>
418.293053698

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
50.36117853981392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-(hexadecyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
4.689584818333333

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.22804482198067

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5295428918172616

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686491964088872

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
109.62759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-(hexadecyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010331

> <GENERIC_NAME>
Palmitoyl glucuronide

$$$$