
  Mrv0541 09211213252D          

 44 43  0  0  0  0            999 V2000
   13.5794   -8.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104   -8.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9940   -9.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1578   -8.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4888   -8.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7362   -8.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0672   -8.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3146   -8.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2310   -7.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164   -6.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0638   -5.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948   -6.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6422   -6.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9732   -6.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206   -6.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5516   -6.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -6.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300   -6.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -6.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3320   -8.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0010   -7.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7536   -8.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4226   -7.7241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1752   -8.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2588   -8.8828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8441   -7.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5967   -7.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2657   -7.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0183   -7.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6873   -7.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4399   -7.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1089   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8615   -7.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5305   -6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4468   -6.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1158   -5.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8684   -6.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5374   -5.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2900   -5.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9590   -5.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7116   -5.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3806   -5.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9174   -7.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
  1 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
 24 25  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  2  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
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003701

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-

> <INCHI_KEY>
DRAWQKGUORNASA-CLFAGFIQSA-N

> <FORMULA>
C39H72O5

> <MOLECULAR_WEIGHT>
620.986

> <EXACT_MASS>
620.537975414

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
81.42363404853486

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
10.28

> <JCHEM_LOGP>
13.057525128666665

> <ALOGPS_LOGS>
-7.71

> <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>
188.33610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
