Mrv2104 06072104222D          

 24 23  0  0  0  0            999 V2000
   11.6916   -9.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4060   -9.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9772   -9.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1204   -9.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4060  -10.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2628   -9.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1204   -8.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8348   -9.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5483   -9.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8339   -9.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5483  -10.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1195   -9.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4051   -9.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6907   -9.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9763   -9.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -9.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9763   -8.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5475   -9.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331   -9.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186   -9.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -9.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186   -8.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042  -10.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -9.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 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
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000353

> <DATABASE_NAME>
phytohub

> <SMILES>
C\C(\C=C\C=C(/C)C(O)=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+

> <INCHI_KEY>
PANKHBYNKQNAHN-MQQNZMFNSA-N

> <FORMULA>
C20H24O4

> <MOLECULAR_WEIGHT>
328.408

> <EXACT_MASS>
328.167459253

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9923993755390486

> <JCHEM_AVERAGE_POLARIZABILITY>
38.050432701491324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.400203230666667

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.007625110162146

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.405565118834184

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
103.7968

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
crocetin

> <JCHEM_VEBER_RULE>
0

$$$$