Mrv0541 08091208232D          

 27 26  0  0  0  0            999 V2000
   -0.4638    3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.9684    0.0000 H   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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  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
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26  9  1  0  0  0  0
 27 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13171

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
RZRNAYUHWVFMIP-KTKRTIGZSA-N

> <FORMULA>
C21H40O4

> <MOLECULAR_WEIGHT>
356.5399

> <EXACT_MASS>
356.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4292758331877967e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
44.79172168213737

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxypropyl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
5.609255553000001

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304317516

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.61924576532108

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968684336972288

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
104.42609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13171

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glyceryl 1-oleate

> <SYNONYMS>
1-(9Z-octadecenoyl)-rac-glycerol; 1-(9Z)-octadecenoylglycerol; 1-Glyceryl oleate; 1-monoolein; 1-monooleoyl-rac-glycerol; 1-monooleoylglycerol; 1-oleoyl-rac-glycerol; 1-oleoylglycerol; 2,3-dihydroxypropyl oleate; 9-Octadecenoic acid, 2,3-dihydroxypropyl ester; Glyceryl monooleate; Glyceryl oleate; MG (18:1/0:0/0:0); Monoolein

$$$$