Mrv1652310061800312D          

 55 54  0  0  1  0            999 V2000
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   28.4466   -8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.7322   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257    0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7322   -7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0177   -6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.0177   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3032   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8691   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5887   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2980   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1598   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4453   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7309   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0164   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3019   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5874   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8730   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1585   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4427   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5862   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5862   -3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.1572   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717   -4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7296   -2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8717   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8743   -2.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006   -3.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43 55  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0007406

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCC(=O)O[C@@]([H])(CO)COC(=O)CCCCCCCCC\C([H])=C(\[H])CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H84O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17-20,43,46H,3-16,21-42H2,1-2H3/b19-17-,20-18-/t43-/m0/s1

> <INCHI_KEY>
TXSPVVDGQJIPFG-ALXJKLDESA-N

> <FORMULA>
C45H84O5

> <MOLECULAR_WEIGHT>
705.1455

> <EXACT_MASS>
704.631875798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
92.67031171409573

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(11Z)-icos-11-enoyloxy]propan-2-yl (13Z)-docos-13-enoate

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
15.724937118666665

> <ALOGPS_LOGS>
-7.86

> <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>
215.94210000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.72e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007406

> <GENERIC_NAME>
DG(20:1(11Z)/22:1(13Z)/0:0)

> <SYNONYMS>
1-eicosenoyl-2-erucoyl-sn-glycerol; DAG(20:1/22:1); DAG(20:1n9/22:1n9); DAG(20:1w9/22:1w9); DAG(42:2); DG(20:1/22:1); DG(20:1n9/22:1n9); DG(20:1w9/22:1w9); DG(42:2); Diacylglycerol; Diacylglycerol(20:1/22:1); Diacylglycerol(20:1n9/22:1n9); Diacylglycerol(20:1w9/22:1w9); Diacylglycerol(42:2); Diglyceride

$$$$