Mrv0541 02231221332D          

 51 50  0  0  1  0            999 V2000
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   20.5259   -3.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.1137   -4.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8861   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0309   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7454   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4598   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1743   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8888   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6032   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4612   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007604

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H82O5/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/h12,14,18,20,26,28,43,46H,3-11,13,15-17,19,21-25,27,29-42H2,1-2H3/b14-12-,20-18-,28-26-/t43-/m0/s1

> <INCHI_KEY>
NKZAQFRNJQYIMM-YRHZYZGDSA-N

> <FORMULA>
C45H82O5

> <MOLECULAR_WEIGHT>
703.1296

> <EXACT_MASS>
702.616225734

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
92.54556393913005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl docosanoate

> <ALOGPS_LOGP>
10.72

> <JCHEM_LOGP>
15.363015462

> <ALOGPS_LOGS>
-7.87

> <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>
217.05870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.50e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007604

> <GENERIC_NAME>
DG(22:0/20:3(8Z,11Z,14Z)/0:0)

> <SYNONYMS>
1-behenoyl-2-homo-g-linolenoyl-sn-glycerol; 1-behenoyl-2-homo-gamma-linolenoyl-sn-glycerol; DAG(22:0/20:3); DAG(22:0/20:3n6); DAG(22:0/20:3w6); DAG(42:3); DG(22:0/20:3); DG(22:0/20:3n6); DG(22:0/20:3w6); DG(42:3); Diacylglycerol; Diacylglycerol(22:0/20:3); Diacylglycerol(22:0/20:3n6); Diacylglycerol(22:0/20:3w6); Diacylglycerol(42:3); Diglyceride

$$$$