Mrv0541 02231221022D          

 41 40  0  0  1  0            999 V2000
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   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
    9.1730   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8874   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6019   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3164   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0309   -3.4288    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
   16.3177   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
    7.1385   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8530   -4.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0007043

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
FPERUISYBAENFP-HEMZHSSGSA-N

> <FORMULA>
C35H64O5

> <MOLECULAR_WEIGHT>
564.8797

> <EXACT_MASS>
564.475375158

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
72.29330712359888

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (11Z)-octadec-11-enoate

> <ALOGPS_LOGP>
9.63

> <JCHEM_LOGP>
11.279250468666666

> <ALOGPS_LOGS>
-7.55

> <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>
169.93210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007043

> <GENERIC_NAME>
DG(14:1(9Z)/18:1(11Z)/0:0)

> <SYNONYMS>
1-myristoleoyl-2-vaccenoyl-sn-glycerol; DAG(14:1/18:1); DAG(14:1n5/18:1n7); DAG(14:1w5/18:1w7); DAG(32:2); DG(14:1/18:1); DG(14:1n5/18:1n7); DG(14:1w5/18:1w7); DG(32:2); Diacylglycerol; Diacylglycerol(14:1/18:1); Diacylglycerol(14:1n5/18:1n7); Diacylglycerol(14:1w5/18:1w7); Diacylglycerol(32:2); Diglyceride

$$$$