Mrv0541 02251208062D          

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   13.9406  -12.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5281  -11.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9406  -11.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9406   -9.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7655   -9.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5281   -8.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5281   -7.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM040932

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(CC\C=C(/C)CCC(O)=O)=C/CC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O4/c1-17(9-7-10-18(2)12-13-23(27)28)11-8-15-26(6)16-14-22-21(5)24(29)19(3)20(4)25(22)30-26/h10-11,29H,7-9,12-16H2,1-6H3,(H,27,28)/b17-11+,18-10+/t26-/m1/s1

> <INCHI_KEY>
LAVCYAUSHCEKED-KYVGBUAPSA-N

> <FORMULA>
C26H38O4

> <MOLECULAR_WEIGHT>
414.5775

> <EXACT_MASS>
414.277009704

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
50.3782444897677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,8E)-11-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4,8-dimethylundeca-4,8-dienoic acid

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
7.200160106

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.80214063760481

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9288702970524545

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852669250214899

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
124.98889999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E,8E)-11-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl]-4,8-dimethylundeca-4,8-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
11'-Carboxy-alpha-tocotrienol

$$$$