Mrv0541 05061311122D          

 36 35  0  0  0  0            999 V2000
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   32.0486    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3341    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.4762    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9052    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  1  0  0  0  0
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  7  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
FDB019152

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCC(O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C33H64O3/c1-3-5-6-7-8-9-10-11-12-14-18-21-24-28-32(35)30-33(36)29-25-22-19-16-13-15-17-20-23-27-31(34)26-4-2/h31,34H,3-30H2,1-2H3

> <INCHI_KEY>
IUABXSHIXYIRMH-UHFFFAOYSA-N

> <FORMULA>
C33H64O3

> <MOLECULAR_WEIGHT>
508.8595

> <EXACT_MASS>
508.485545914

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
69.974974510708

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxytritriacontane-16,18-dione

> <ALOGPS_LOGP>
9.69

> <JCHEM_LOGP>
11.901272233999997

> <ALOGPS_LOGS>
-7.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.51627730533066

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.812487252435337

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2607797948705883

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
156.63930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxytritriacontane-16,18-dione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019152

> <GENERIC_NAME>
4-Hydroxy-16,18-tritriacontanedione

$$$$