Mrv0541 02231221402D          

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    8.4630   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1776   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3210   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7500   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4644   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1789   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8934   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4658   -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>
BMDB0007735

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-39(42)44-37-38(36-41)45-40(43)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,38,41H,3-4,6,8-10,12,14-16,19,22,24,26-37H2,1-2H3/b7-5-,13-11-,18-17-,21-20-,25-23-/t38-/m0/s1

> <INCHI_KEY>
QWOQYJLGWAATKQ-GVHKSUQMSA-N

> <FORMULA>
C40H68O5

> <MOLECULAR_WEIGHT>
628.9649

> <EXACT_MASS>
628.506675286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
79.6687136995429

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(pentadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
9.61

> <JCHEM_LOGP>
12.416328823666667

> <ALOGPS_LOGS>
-7.65

> <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>
196.28690000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007735

> <GENERIC_NAME>
DG(22:5(7Z,10Z,13Z,16Z,19Z)/15:0/0:0)

> <SYNONYMS>
1-docosapentaenoyl-2-pentadecanoyl-sn-glycerol; DAG(22:5/15:0); DAG(22:5n3/15:0); DAG(22:5w3/15:0); DAG(37:5); DG(22:5/15:0); DG(22:5n3/15:0); DG(22:5w3/15:0); DG(37:5); Diacylglycerol; Diacylglycerol(22:5/15:0); Diacylglycerol(22:5n3/15:0); Diacylglycerol(22:5w3/15:0); Diacylglycerol(37:5); Diglyceride

$$$$