Mrv0541 02231221432D          

 51 50  0  0  1  0            999 V2000
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   12.7503   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4647   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1792   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8937   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6081   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7517   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4661   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8232   -4.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007777

> <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)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H70O5/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/h5,7,11,13,17-20,22,24,26-29,32-35,43,46H,3-4,6,8-10,12,14-16,21,23,25,30-31,36-42H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-,35-33-/t43-/m0/s1

> <INCHI_KEY>
TTWPTCYOCXMSFH-BTOQSNTOSA-N

> <FORMULA>
C45H70O5

> <MOLECULAR_WEIGHT>
691.0343

> <EXACT_MASS>
690.52232535

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
83.7420153133332

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
8.72

> <JCHEM_LOGP>
13.191485521999999

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784007407999

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477275159742

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
223.75830000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007777

> <GENERIC_NAME>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)/0:0)

$$$$