Mrv0541 02231221062D          

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    5.1680   -2.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0258   -2.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4548   -2.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1692   -2.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8837   -3.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007127

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,33,36H,3-12,14,16-32H2,1-2H3/b15-13-/t33-/m0/s1

> <INCHI_KEY>
PBQUPIXOPSSWNK-ZWOXTJJBSA-N

> <FORMULA>
C35H66O5

> <MOLECULAR_WEIGHT>
566.8955

> <EXACT_MASS>
566.491025222

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
73.8014330813797

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (9Z)-hexadec-9-enoate

> <ALOGPS_LOGP>
9.82

> <JCHEM_LOGP>
11.64117212533333

> <ALOGPS_LOGS>
-7.46

> <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>
168.81550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007127

> <GENERIC_NAME>
DG(16:1(9Z)/16:0/0:0)

> <SYNONYMS>
1-palmitoleoyl-2-palmitoyl-sn-glycerol; DAG(16:1/16:0); DAG(16:1n7/16:0); DAG(16:1w7/16:0); DAG(32:1); DG(16:1/16:0); DG(16:1n7/16:0); DG(16:1w7/16:0); DG(32:1); Diacylglycerol; Diacylglycerol(16:1/16:0); Diacylglycerol(16:1n7/16:0); Diacylglycerol(16:1w7/16:0); Diacylglycerol(32:1); Diglyceride

$$$$