Mrv0541 02231221042D          

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   13.5140   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB024289

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H64O5/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(35)37-30-31(29-34)38-33(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h31,34H,3-30H2,1-2H3/t31-/m0/s1

> <INCHI_KEY>
YXWUQOYZMIXAFY-HKBQPEDESA-N

> <FORMULA>
C33H64O5

> <MOLECULAR_WEIGHT>
540.8583

> <EXACT_MASS>
540.475375158

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
71.17730694006663

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.59

> <JCHEM_LOGP>
11.113956451999998

> <ALOGPS_LOGS>
-7.40

> <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>
158.4969

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024289

> <GENERIC_NAME>
DG(16:0/14:0/0:0)

$$$$