Mrv0541 02241212022D          

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M  END
> <DATABASE_ID>
FDB019807

> <DATABASE_NAME>
foodb

> <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=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O/c1-27(2)15-10-18-30(5)21-13-23-31(6)22-11-19-28(3)16-8-9-17-29(4)20-12-24-32(7)25-14-26-33/h8-9,11-17,19-26H,10,18H2,1-7H3/b9-8+,19-11+,20-12+,23-13+,25-14+,28-16+,29-17+,30-21+,31-22+,32-24+

> <INCHI_KEY>
ZXEPHOYZDSLBJV-CQOAVJQGSA-N

> <FORMULA>
C32H42O

> <MOLECULAR_WEIGHT>
442.6753

> <EXACT_MASS>
442.323565966

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
58.24148926782233

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenal

> <ALOGPS_LOGP>
7.99

> <JCHEM_LOGP>
8.382427728333335

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.303414755245317

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
160.11950000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenal

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019807

> <GENERIC_NAME>
(all-E)-6'-Apo-y-caroten-6'-al

$$$$