Mrv0541 02231221052D          

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    9.2272   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6561   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3706   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5140   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2285   -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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  2  7  1  1  0  0  0
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M  END
> <DATABASE_ID>
FDB024291

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H66O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(36)38-31-32(30-35)39-34(37)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h32,35H,3-31H2,1-2H3/t32-/m0/s1

> <INCHI_KEY>
ARIMPAYGOMZGCV-YTTGMZPUSA-N

> <FORMULA>
C34H66O5

> <MOLECULAR_WEIGHT>
554.8848

> <EXACT_MASS>
554.491025222

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
73.30884111750547

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(pentadecanoyloxy)propyl hexadecanoate

> <ALOGPS_LOGP>
9.75

> <JCHEM_LOGP>
11.558525116999999

> <ALOGPS_LOGS>
-7.41

> <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>
163.0979

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024291

> <GENERIC_NAME>
DG(16:0/15:0/0:0)

$$$$