Mrv0541 02241216502D          

 18 17  0  0  0  0            999 V2000
   -4.5311   -1.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5311   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -0.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093    0.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458   -0.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022   -0.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    0.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824    0.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458    0.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895    0.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895    1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    1.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  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
M  END
> <DATABASE_ID>
FDB000702

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCC\C=C\CC#CC#CC(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10+

> <INCHI_KEY>
UGJAEDFOKNAMQD-ZHACJKMWSA-N

> <FORMULA>
C17H24O

> <MOLECULAR_WEIGHT>
244.3719

> <EXACT_MASS>
244.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.855801554597413

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9E)-heptadeca-1,9-dien-4,6-diyn-3-ol

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
5.449993287000001

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.289410263002587

> <JCHEM_PKA_STRONGEST_BASIC>
-3.547011950962667

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
81.2642

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
falcarinol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000702

> <GENERIC_NAME>
Carrotatoxin

$$$$