Mrv0541 02231221432D          

 51 50  0  0  1  0            999 V2000
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    4.8908   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7504   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4649   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1793   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8938   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6083   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7519   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4663   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007776

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](CO)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H72O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24,27,29,33,35,43,46H,3-4,6,8-10,15-16,21,23,25-26,28,30-32,34,36-42H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,29-27-,35-33-/t43-/m0/s1

> <INCHI_KEY>
FVUPYZUHDBXJQO-PWBMGNKKSA-N

> <FORMULA>
C45H72O5

> <MOLECULAR_WEIGHT>
693.0502

> <EXACT_MASS>
692.537975414

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
85.45834405439984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
9.05

> <JCHEM_LOGP>
13.553407178666665

> <ALOGPS_LOGS>
-7.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.5777840089503

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772744851383

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
222.64170000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007776

> <GENERIC_NAME>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)/0:0)

$$$$