Mrv0541 02231221112D          

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    6.5682   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9972   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7116   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4261   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8551   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5696   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2841   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9985   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7130   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2854   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9999   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7143   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3581   -4.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6463   -4.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6463   -5.3576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  1  6  0  0  0
  3  7  1  1  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007212

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C35H64O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h10,12,16-17,33,36H,3-9,11,13-15,18-32H2,1-2H3/b12-10-,17-16-/t33-/m0/s1

> <INCHI_KEY>
FQEGLIKCKLHEGC-QGYSHCINSA-N

> <FORMULA>
C35H64O5

> <MOLECULAR_WEIGHT>
564.8797

> <EXACT_MASS>
564.475375158

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
72.52457117658237

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(9Z)-tetradec-9-enoyloxy]propyl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
9.64

> <JCHEM_LOGP>
11.279250468666666

> <ALOGPS_LOGS>
-7.58

> <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>
169.9321

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007212

> <GENERIC_NAME>
DG(18:1(9Z)/14:1(9Z)/0:0)

> <SYNONYMS>
1-oleoyl-2-myristoleoyl-sn-glycerol; DAG(18:1/14:1); DAG(18:1n9/14:1n5); DAG(18:1w9/14:1w5); DAG(32:2); DG(18:1/14:1); DG(18:1n9/14:1n5); DG(18:1w9/14:1w5); DG(32:2); Diacylglycerol; Diacylglycerol(18:1/14:1); Diacylglycerol(18:1n9/14:1n5); Diacylglycerol(18:1w9/14:1w5); Diacylglycerol(32:2); Diglyceride

$$$$