Mrv1652305221922122D          

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    9.4420   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB024806

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H82O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,45,48H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-44H2,1-2H3/t45-/m0/s1

> <INCHI_KEY>
GMZZYZDUBUFIPU-GWHBCOKCSA-N

> <FORMULA>
C47H82O5

> <MOLECULAR_WEIGHT>
727.151

> <EXACT_MASS>
726.616225734

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
93.65556845905277

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(docosanoyloxy)-3-hydroxypropan-2-yl docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
10.62

> <JCHEM_LOGP>
15.528309478666664

> <ALOGPS_LOGS>
-7.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572554

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737755655

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
228.49390000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(docosanoyloxy)-3-hydroxypropan-2-yl docosa-7,10,13,16,19-pentaenoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024806

> <GENERIC_NAME>
DG(22:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

$$$$