1-tridecanoyl-sn-glycerol MG(13:0/0:0/0:0)
  Mrv1652303032023402D          

 21 20  0  0  1  0            999 V2000
   24.1424   -6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1814   -7.0346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2201   -6.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1423   -5.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2589   -7.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4312   -8.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9365   -8.1584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4279   -4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4279   -4.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7138   -5.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9998   -4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2856   -5.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5716   -4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8575   -5.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1435   -4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4293   -5.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7153   -4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0011   -5.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2871   -4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5730   -5.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8589   -4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5  3  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0065918

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](O)(CO)COC(=O)CCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-16(19)20-14-15(18)13-17/h15,17-18H,2-14H2,1H3/t15-/m1/s1

> <INCHI_KEY>
CLRCAFAXMVNJRH-OAHLLOKOSA-N

> <FORMULA>
C16H32O4

> <MOLECULAR_WEIGHT>
288.428

> <EXACT_MASS>
288.23005951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.02853141127114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2,3-dihydroxypropyl tridecanoate

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.748333884666666

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304317518

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245765321082

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968684336972288

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
80.30449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-dihydroxypropyl tridecanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0065918

> <GENERIC_NAME>
MG(13:0/0:0/0:0)

$$$$