Mrv0541 05061309182D          

 14 13  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -2.7770    0.0000 O   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  3  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  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015652

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC#CC(O)C(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O4/c1-2-3-4-5-6-7-8(11)9(12)10(13)14/h8-9,11-12H,2-5H2,1H3,(H,13,14)

> <INCHI_KEY>
VSKXYKGCLVJSEW-UHFFFAOYSA-N

> <FORMULA>
C10H16O4

> <MOLECULAR_WEIGHT>
200.2316

> <EXACT_MASS>
200.104859

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.806211349750114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxydec-4-ynoic acid

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.3838153846666663

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.497060129713105

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.612758533825645

> <JCHEM_PKA_STRONGEST_BASIC>
-3.937759084102008

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
51.5387

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxydec-4-ynoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015652

> <GENERIC_NAME>
Matsutakic acid A

$$$$