Mrv1652303302019432D          

 26 25  0  0  1  0            999 V2000
   19.6035   -6.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9284   -7.3369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2532   -6.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2786   -7.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5781   -7.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4715   -7.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4462   -7.9364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109   -8.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254   -7.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0399   -8.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7543   -7.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4688   -8.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1833   -7.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8978   -8.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6123   -7.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3267   -8.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0412   -8.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7557   -7.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4701   -8.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1847   -7.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8991   -8.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6136   -7.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3281   -8.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0425   -7.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7570   -8.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7570   -9.1442    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
  2  7  1  1  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  2  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  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
  6 25  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB009514

> <DATABASE_NAME>
foodb

> <SMILES>
[H]C(CO)(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-

> <INCHI_KEY>
UPWGQKDVAURUGE-KTKRTIGZSA-N

> <FORMULA>
C21H40O4

> <MOLECULAR_WEIGHT>
356.5399

> <EXACT_MASS>
356.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
44.89247664847446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
5.609255553000001

> <ALOGPS_LOGS>
-5.33

> <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>
104.42609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oleoylglycerol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB009514

> <GENERIC_NAME>
Glyceryl monooleate

$$$$