Mrv1652303302019482D          

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   23.3592   -4.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7981   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5126   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2271   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9415   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6560   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3705   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0850   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7995   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5139   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2284   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9429   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3719   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2297   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7677   -6.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
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 42  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
FDB024350

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3/t35-/m0/s1

> <INCHI_KEY>
VYQDALBEQRZDPL-DHUJRADRSA-N

> <FORMULA>
C37H72O5

> <MOLECULAR_WEIGHT>
596.9646

> <EXACT_MASS>
596.537975414

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
78.93833381325847

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl octadecanoate

> <ALOGPS_LOGP>
10.16

> <JCHEM_LOGP>
12.892231111999997

> <ALOGPS_LOGS>
-7.52

> <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>
176.9009

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024350

> <GENERIC_NAME>
DG(18:0/16:0/0:0)

$$$$