Mrv1652309042000412D          

 40 41  0  0  0  0            999 V2000
 9995.3714 9999.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0856 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.799810000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5140 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.228110000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9444 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.658610000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3736 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.087410000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8011 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.514910000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2287 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.944510000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.6583 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.372110000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.0858 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.0332 9999.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.9873 9999.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.085810001.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.6583 9998.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8011 9998.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.228110001.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9433 9999.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.435710001.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.721210001.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.721210000.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4357 9999.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.150210000.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.150210001.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.515410001.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.800910001.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.800910000.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.5154 9999.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.229910000.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.229910001.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.730310000.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.8226 9999.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.0488 9999.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.817710001.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3282 9998.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5 22  1  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
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 24 25  1  0  0  0  0
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 34 35  1  0  0  0  0
 28 23  1  0  0  0  0
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  1 36  1  0  0  0  0
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 29 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001773

> <DATABASE_NAME>
foodb

> <SMILES>
C/C(/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+

> <INCHI_KEY>
OENHQHLEOONYIE-BVZAMQQESA-N

> <FORMULA>
C40H56

> <MOLECULAR_WEIGHT>
536.888

> <EXACT_MASS>
536.438201803

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
70.68402582788968

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,3-trimethyl-2-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene

> <ALOGPS_LOGP>
9.72

> <JCHEM_LOGP>
11.124081100000001

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
191.61180000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,3-trimethyl-2-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001773

> <GENERIC_NAME>
(9Z)-beta,beta-Carotene

$$$$