Mrv0541 10291204322D          

 30 29  0  0  0  0            999 V2000
   -7.4471    3.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7327    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0182    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3037    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5893    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1265    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7327    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5893    3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314    3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4133    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4133    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4133    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278    0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989    0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1616    2.5929    0.0000 C   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  0  0  0  0
  9 20  1  0  0  0  0
 14 21  1  0  0  0  0
 17 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013962

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O4/c1-21(13-9-15-23(3)17-19-25(27)29-5)11-7-8-12-22(2)14-10-16-24(4)18-20-26(28)30-6/h7-20H,1-6H3/b8-7+,13-9+,14-10+,19-17+,20-18+,21-11+,22-12+,23-15-,24-16+

> <INCHI_KEY>
UNTSJRBZLAUZBX-VFXGIBKTSA-N

> <FORMULA>
C26H32O4

> <MOLECULAR_WEIGHT>
408.5299

> <EXACT_MASS>
408.230059512

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
49.25447517018041

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,20-dimethyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
5.908710920666666

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.498674495255848

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
133.82199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,20-dimethyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013962

> <GENERIC_NAME>
cis-Methylbixin

$$$$