Mrv0541 02231221032D          

 40 39  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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   20.1279   -5.2261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4274   -5.2261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2508   -6.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3654   -6.0355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -4.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4357   -5.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1503   -4.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8646   -5.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5793   -4.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2936   -5.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0083   -4.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7225   -5.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4259   -4.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1401   -5.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548   -4.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2838   -4.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9981   -5.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7127   -4.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7127   -3.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8193   -6.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5351   -6.0057    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
  3  2  1  0  0  0  0
  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 39  6  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB024263

> <DATABASE_NAME>
foodb

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

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

> <INCHI_KEY>
PENDWALPEZESAS-YTTGMZPUSA-N

> <FORMULA>
C34H66O5

> <MOLECULAR_WEIGHT>
554.8848

> <EXACT_MASS>
554.491025222

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
73.28555187092255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(pentadecanoyloxy)propan-2-yl 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>
FDB024263

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

$$$$