2-decanoyl-sn-glycerol MG(0:0/10:0/0:0)
  Mrv1652303032023422D          

 18 17  0  0  0  0            999 V2000
   24.1438   -6.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1828   -7.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2215   -6.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1438   -5.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2602   -7.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4326   -8.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9380   -8.1589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7182   -8.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7182   -9.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0040   -8.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2899   -8.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5758   -8.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8617   -8.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1475   -8.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4334   -8.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7193   -8.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0052   -8.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2910   -8.1445    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  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
  8  6  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
M  END
> <DATABASE_ID>
BMDB0065947

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C(CO)(CO)OC(=O)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O4/c1-2-3-4-5-6-7-8-9-13(16)17-12(10-14)11-15/h12,14-15H,2-11H2,1H3

> <INCHI_KEY>
IYVVKFYDGRJWTR-UHFFFAOYSA-N

> <FORMULA>
C13H26O4

> <MOLECULAR_WEIGHT>
246.347

> <EXACT_MASS>
246.183109317

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.458331710883584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl decanoate

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.414627889666667

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.979619369539545

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.278372843553583

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9827691981262365

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
66.5015

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl decanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0065947

> <GENERIC_NAME>
MG(0:0/10:0/0:0)

$$$$