Mrv0541 02231221332D          

 51 50  0  0  1  0            999 V2000
   21.2010   -3.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5259   -3.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.9991   -4.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
    6.3151   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1730   -3.8413    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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   17.7467   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4612   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4612   -2.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007607

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H78O5/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/h6,8,12,14,18,20,26,28,32,34,43,46H,3-5,7,9-11,13,15-17,19,21-25,27,29-31,33,35-42H2,1-2H3/b8-6-,14-12-,20-18-,28-26-,34-32-/t43-/m0/s1

> <INCHI_KEY>
WYIDQMCJNRLWDS-LNSCIZQNSA-N

> <FORMULA>
C45H78O5

> <MOLECULAR_WEIGHT>
699.0978

> <EXACT_MASS>
698.584925606

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
90.2466662716907

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl docosanoate

> <ALOGPS_LOGP>
10.46

> <JCHEM_LOGP>
14.639172148666663

> <ALOGPS_LOGS>
-7.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784009030257

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772744501663

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
219.29190000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007607

> <GENERIC_NAME>
DG(22:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)

> <SYNONYMS>
1-behenoyl-2-eicosapentaenoyl-sn-glycerol; DAG(22:0/20:5); DAG(22:0/20:5n3); DAG(22:0/20:5w3); DAG(42:5); DG(22:0/20:5); DG(22:0/20:5n3); DG(22:0/20:5w3); DG(42:5); Diacylglycerol; Diacylglycerol(22:0/20:5); Diacylglycerol(22:0/20:5n3); Diacylglycerol(22:0/20:5w3); Diacylglycerol(42:5); Diglyceride

$$$$