Mrv0541 02241219142D          

 30 31  0  0  0  0            999 V2000
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    0.0408    0.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794    0.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035    1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930    1.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0930   -0.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721   -0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0408   -2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   -3.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512   -1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7794    2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366    1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366    0.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    0.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0408    1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408    2.5853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  2 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  2  0  0  0  0
  5  6  2  0  0  0  0
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 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB018513

> <DATABASE_NAME>
foodb

> <SMILES>
C\C(\C=C/C=O)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-18,24,29H,19-20H2,1-6H3/b8-7+,13-9+,15-10-,17-16+,21-11+,22-12-,23-14-

> <INCHI_KEY>
QZOYIQGWDBXSHB-AFMCRXATSA-N

> <FORMULA>
C27H36O3

> <MOLECULAR_WEIGHT>
408.5729

> <EXACT_MASS>
408.266445018

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
48.63338873181889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4Z,6E,8E,10E,12Z,14E)-15-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal

> <ALOGPS_LOGP>
6.28

> <JCHEM_LOGP>
4.7474497556666675

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.139684034106125

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022034819802

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
132.46079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4Z,6E,8E,10E,12Z,14E)-15-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018513

> <GENERIC_NAME>
Apo-10'-violaxanthal

$$$$