DG(17:0/0:0/i-17:0)
  Mrv1652303192020112D          

 42 41  0  0  0  0            999 V2000
   24.1446   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1834   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2219   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1445   -5.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2605   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1831   -8.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5460   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5460   -5.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8319   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1178   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4036   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6895   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9754   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2613   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5472   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8330   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1189   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4048   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6907   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2624   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5483   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8342   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1201   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4300   -4.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4300   -4.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7159   -5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0018   -4.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2876   -5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735   -4.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8594   -5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1453   -4.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4311   -5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7170   -4.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0029   -5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2888   -4.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5747   -5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8605   -4.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1464   -5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4323   -4.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7182   -5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7182   -4.5458    0.0000 C   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
  4 25  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 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 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0065075

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H72O5/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-36(39)41-32-35(38)33-42-37(40)31-28-25-22-19-16-13-14-17-20-23-26-29-34(2)3/h34-35,38H,4-33H2,1-3H3/t35-/m1/s1

> <INCHI_KEY>
HKKSAIUODOWARF-PGUFJCEWSA-N

> <FORMULA>
C37H72O5

> <MOLECULAR_WEIGHT>
596.978

> <EXACT_MASS>
596.537975418

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
79.90662954153012

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-[(15-methylhexadecanoyl)oxy]propyl heptadecanoate

> <ALOGPS_LOGP>
10.07

> <JCHEM_LOGP>
12.734681543333329

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221427732253

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3975037475099112

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
176.8485

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-[(15-methylhexadecanoyl)oxy]propyl heptadecanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0065075

> <GENERIC_NAME>
DG(17:0/0:0/i-17:0)

$$$$