Mrv0541 02231221002D          

 39 38  0  0  1  0            999 V2000
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   16.8330   -4.2636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1579   -3.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1832   -4.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4827   -4.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3062   -5.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800   -4.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1945   -3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090   -4.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6234   -3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3379   -4.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0524   -3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7669   -4.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4814   -3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1958   -4.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9103   -3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6248   -4.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3393   -3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0537   -4.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7682   -3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7682   -3.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4207   -5.0729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5891   -5.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181   -5.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7326   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470   -5.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1615   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8760   -5.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5904   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3049   -5.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0194   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7338   -5.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4483   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1628   -5.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8772   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5917   -5.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5917   -6.2807    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
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
  5 20  1  0  0  0  0
  2 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  6  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0007011

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C33H64O5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(36)38-31(29-34)30-37-32(35)27-25-23-21-19-17-14-12-10-8-6-4-2/h31,34H,3-30H2,1-2H3/t31-/m0/s1

> <INCHI_KEY>
NYNQTTOUQMCOEM-HKBQPEDESA-N

> <FORMULA>
C33H64O5

> <MOLECULAR_WEIGHT>
540.8583

> <EXACT_MASS>
540.475375158

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
70.3819505596031

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl hexadecanoate

> <ALOGPS_LOGP>
9.59

> <JCHEM_LOGP>
11.113956451999998

> <ALOGPS_LOGS>
-7.40

> <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>
158.4969

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007011

> <GENERIC_NAME>
DG(14:0/16:0/0:0)

> <SYNONYMS>
1-myristoyl-2-palmitoyl-sn-glycerol; DAG(14:0/16:0); DAG(30:0); DG(14:0/16:0); DG(30:0); Diacylglycerol; Diacylglycerol(14:0/16:0); Diacylglycerol(30:0); Diglyceride

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