Mrv0541 02231221302D          

 51 50  0  0  1  0            999 V2000
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   14.2798   -9.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9943   -8.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7088   -9.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4232   -8.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8522   -8.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8522   -8.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717  -10.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007551

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H78O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,25,27,43,46H,3-5,7,9-11,13,15-16,21-24,26,28-42H2,1-2H3/b8-6-,14-12-,19-17-,20-18-,27-25-/t43-/m0/s1

> <INCHI_KEY>
PGYSGDSNGIWYKO-BEDCZJCRSA-N

> <FORMULA>
C45H78O5

> <MOLECULAR_WEIGHT>
699.0978

> <EXACT_MASS>
698.584925606

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
89.50777492928673

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propan-2-yl (13Z)-docos-13-enoate

> <ALOGPS_LOGP>
10.35

> <JCHEM_LOGP>
14.639172148666663

> <ALOGPS_LOGS>
-7.82

> <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>
219.29190000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propan-2-yl (13Z)-docos-13-enoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007551

> <GENERIC_NAME>
DG(20:4(8Z,11Z,14Z,17Z)/22:1(13Z)/0:0)

> <SYNONYMS>
1-eicsoate; 1-eicsoatetraenoyl-2-erucoyl-sn-glycerol; 1-eicsoic acid; DAG(20:4/22:1); DAG(20:4n3/22:1n9); DAG(20:4w3/22:1w9); DAG(42:5); DG(20:4/22:1); DG(20:4n3/22:1n9); DG(20:4w3/22:1w9); DG(42:5); Diacylglycerol; Diacylglycerol(20:4/22:1); Diacylglycerol(20:4n3/22:1n9); Diacylglycerol(20:4w3/22:1w9); Diacylglycerol(42:5); Diglyceride

$$$$