Mrv1652305221922262D          

 55 54  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
FDB025009

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C49H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(51)53-46-47(45-50)54-49(52)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,25,28,32,34,47,50H,3-5,7,9-11,13,15-17,19,21-24,26-27,29-31,33,35-46H2,1-2H3/t47-/m0/s1

> <INCHI_KEY>
VTVJRMYJONQWHJ-MFERNQICSA-N

> <FORMULA>
C49H86O5

> <MOLECULAR_WEIGHT>
755.2041

> <EXACT_MASS>
754.647525862

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
98.1172999199251

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(docosa-7,10,13,16,19-pentaenoyloxy)-3-hydroxypropyl tetracosanoate

> <ALOGPS_LOGP>
10.77

> <JCHEM_LOGP>
16.417446808666664

> <ALOGPS_LOGS>
-7.88

> <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>
237.69590000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.97e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(docosa-7,10,13,16,19-pentaenoyloxy)-3-hydroxypropyl tetracosanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB025009

> <GENERIC_NAME>
DG(24:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

$$$$