Mrv0541 02231221322D          

 47 46  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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   21.8762   -3.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1757   -3.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
    3.4572   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3151   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0296   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7440   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4585   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1730   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8874   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6019   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3164   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0309   -3.8413    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
   16.3178   -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
    8.5676   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2821   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9965   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4268   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2846   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2846   -5.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
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  9 10  1  0  0  0  0
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 46 47  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0007592

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h14,16,39,42H,3-13,15,17-38H2,1-2H3/b16-14-/t39-/m0/s1

> <INCHI_KEY>
QRZOVPVPADACPO-QZEPCWIRSA-N

> <FORMULA>
C41H78O5

> <MOLECULAR_WEIGHT>
651.055

> <EXACT_MASS>
650.584925606

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
86.58152739860088

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropyl docosanoate

> <ALOGPS_LOGP>
10.53

> <JCHEM_LOGP>
14.308584115333332

> <ALOGPS_LOGS>
-7.62

> <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>
196.4215

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007592

> <GENERIC_NAME>
DG(22:0/16:1(9Z)/0:0)

> <SYNONYMS>
1-behenoyl-2-palmitoleoyl-sn-glycerol; DAG(22:0/16:1); DAG(22:0/16:1n7); DAG(22:0/16:1w7); DAG(38:1); DG(22:0/16:1); DG(22:0/16:1n7); DG(22:0/16:1w7); DG(38:1); Diacylglycerol; Diacylglycerol(22:0/16:1); Diacylglycerol(22:0/16:1n7); Diacylglycerol(22:0/16:1w7); Diacylglycerol(38:1); Diglyceride

$$$$