Mrv0541 02241212592D          

 18 18  0  0  0  0            999 V2000
   -1.1491   -0.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616    1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817    0.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517    1.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465    1.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   -0.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599   -0.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3889   -0.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1034    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3889   -0.9829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599   -0.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8178   -0.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5323    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8178   -0.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB005982

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CC(=O)C\C(C)=C\CC1COC(=O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O3/c1-10(2)7-14(16)8-11(3)5-6-13-9-18-15(17)12(13)4/h5,7,13H,4,6,8-9H2,1-3H3/b11-5+

> <INCHI_KEY>
WSKLYRKBPFVGEJ-VZUCSPMQSA-N

> <FORMULA>
C15H20O3

> <MOLECULAR_WEIGHT>
248.3175

> <EXACT_MASS>
248.141244506

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.192492904844503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-3-methylideneoxolan-2-one

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.2545524206666667

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.943029055772236

> <JCHEM_PKA_STRONGEST_BASIC>
-4.451724076527883

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
72.7799

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-3-methylideneoxolan-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB005982

> <GENERIC_NAME>
Anthecotulide

$$$$