Mrv0541 02231221002D          

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M  END
> <DATABASE_ID>
FDB024214

> <DATABASE_NAME>
foodb

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

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

> <INCHI_KEY>
WHDVKISBZHRCLW-DHUJRADRSA-N

> <FORMULA>
C37H72O5

> <MOLECULAR_WEIGHT>
596.9646

> <EXACT_MASS>
596.537975414

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
79.22732009889828

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl icosanoate

> <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>
1.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl icosanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024214

> <GENERIC_NAME>
DG(14:0/20:0/0:0)

$$$$