Mrv0541 02241216132D          

 20 19  0  0  0  0            999 V2000
   -6.4348   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7204   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0042   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8593   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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
 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
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB001008

> <DATABASE_NAME>
foodb

> <SMILES>
CC\C=C\CCCC\C=C\CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,9-10H,2,5-8,11-17H2,1H3,(H,19,20)/b4-3+,10-9+

> <INCHI_KEY>
AWGFYZFANDHELM-SCPMJEMWSA-N

> <FORMULA>
C18H32O2

> <MOLECULAR_WEIGHT>
280.4455

> <EXACT_MASS>
280.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.723935860538006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9E,15E)-octadeca-9,15-dienoic acid

> <ALOGPS_LOGP>
7.04

> <JCHEM_LOGP>
6.421876794333333

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
88.51879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9E,15E)-octadeca-9,15-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001008

> <GENERIC_NAME>
Mangiferic acid

$$$$