Mrv1652303202019492D          

 40 39  0  0  0  0            999 V2000
 9991.6782 9986.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.9647 9987.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.2491 9986.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.5335 9987.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.8200 9986.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.1044 9987.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.3888 9986.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.6751 9987.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.9602 9986.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.2434 9987.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.5286 9986.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.8138 9987.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.0990 9986.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.3842 9987.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.6694 9986.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.9546 9987.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.2398 9986.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.5249 9987.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.8102 9986.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.0954 9987.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.3806 9986.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9976.6658 9987.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9975.9509 9986.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9976.6658 9988.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.5249 9988.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.3842 9988.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.2434 9988.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.8200 9986.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.3938 9987.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1073 9986.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.8229 9987.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.6782 9986.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5360 9986.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5350 9986.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.2500 9987.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.2481 9985.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9997.3892 9986.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 32  1  0  0  0  0
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  5  6  2  0  0  0  0
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  6  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0002297

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)=CCC\C(C)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCC=C(C)C

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

> <INCHI_KEY>
OAIJSZIZWZSQBC-IKZLVQEUSA-N

> <FORMULA>
C40H56

> <MOLECULAR_WEIGHT>
536.888

> <EXACT_MASS>
536.438201803

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
72.7636533323486

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene

> <ALOGPS_LOGP>
9.16

> <JCHEM_LOGP>
11.931831819333333

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
197.8060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002297

> <GENERIC_NAME>
5-cis-Lycopene

$$$$