Mrv0541 05061310522D          

 43 43  0  0  0  0            999 V2000
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  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  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  1  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
 23 22  1  0  0  0  0
 29  2  1  0  0  0  0
 29  3  1  0  0  0  0
 29 24  2  0  0  0  0
 30  4  1  0  0  0  0
 30 22  2  0  0  0  0
 30 25  1  0  0  0  0
 31 26  2  0  0  0  0
 31 28  1  0  0  0  0
 32 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 23  1  0  0  0  0
 34 27  1  0  0  0  0
 34 31  1  0  0  0  0
 35 26  1  0  0  0  0
 35 33  2  0  0  0  0
 36 21  1  0  0  0  0
 37 33  1  0  0  0  0
 37 34  2  0  0  0  0
 38 27  2  0  0  0  0
 39 32  2  0  0  0  0
 40 36  2  0  0  0  0
 41 37  1  0  0  0  0
 42  5  1  0  0  0  0
 42 35  1  0  0  0  0
 43 28  1  0  0  0  0
 43 36  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB018659

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CC(=O)C=C(C)C)C(O)=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(40)43-28-31-26-35(42-5)33(37(41)34(31)27-38)23-22-30(4)25-32(39)24-29(2)3/h22,24,26-27,41H,6-21,23,25,28H2,1-5H3/b30-22+

> <INCHI_KEY>
ZTJZNRQMSBGEOJ-JBASAIQMSA-N

> <FORMULA>
C37H58O6

> <MOLECULAR_WEIGHT>
598.8528

> <EXACT_MASS>
598.423339588

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
73.9942227896853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl octadecanoate

> <ALOGPS_LOGP>
8.50

> <JCHEM_LOGP>
11.486161733666668

> <ALOGPS_LOGS>
-6.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.89287980765651

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.996502421198149

> <JCHEM_PKA_STRONGEST_BASIC>
-4.308583547017478

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
179.35890000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl octadecanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018659

> <GENERIC_NAME>
Hericenone D

$$$$