Mrv1652305152017332D          

 15 14  0  0  0  0            999 V2000
10006.192710007.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.908110007.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.479510007.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.623510007.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.764210007.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.337310007.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.050810007.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.051910007.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.335610007.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.050810008.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.766610007.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.481210007.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.195610007.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.910210007.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.624710007.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB000515

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)CCCCCCCC\C=C\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)/b9-7+

> <INCHI_KEY>
INMKWUNQKOWGEZ-VQHVLOKHSA-N

> <FORMULA>
C12H20O3

> <MOLECULAR_WEIGHT>
212.2854

> <EXACT_MASS>
212.141244506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.047307807613635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10E)-12-oxododec-10-enoic acid

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
2.9972735900000003

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.0211168773054915

> <JCHEM_PKA_STRONGEST_BASIC>
-4.20379294535463

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
60.512899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
traumatin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000515

> <GENERIC_NAME>
Thaumatin

$$$$