Mrv0541 02231221032D          

 38 37  0  0  1  0            999 V2000
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   18.7777   -5.2261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.3915   -6.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1060   -6.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8205   -6.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5363   -7.2432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB024260

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C32H62O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-31(34)36-29-30(28-33)37-32(35)27-25-23-21-19-16-14-12-10-8-6-4-2/h30,33H,3-29H2,1-2H3/t30-/m0/s1

> <INCHI_KEY>
BLZDFJIFJXGCSQ-PMERELPUSA-N

> <FORMULA>
C32H62O5

> <MOLECULAR_WEIGHT>
526.8317

> <EXACT_MASS>
526.459725094

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
69.00772232429803

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl pentadecanoate

> <ALOGPS_LOGP>
9.40

> <JCHEM_LOGP>
10.669387786999998

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
153.8959

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024260

> <GENERIC_NAME>
DG(15:0/14:0/0:0)

$$$$