Mrv0541 02251208062D          

 33 34  0  0  1  0            999 V2000
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   11.4127  -12.3313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8252  -13.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4127  -13.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8252  -14.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4127  -15.1893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5877  -15.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8252  -15.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6502  -15.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0627  -16.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8877  -16.6182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.8877  -15.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6022  -15.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3167  -15.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0311  -15.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0311  -14.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7457  -15.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3167  -16.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM040944

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@H](CCC[C@H](C)CCC[C@@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C)CCCC(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O4/c1-19(13-9-15-21(3)28(31)32)11-8-12-20(2)14-10-17-29(7)18-16-25-24(6)26(30)22(4)23(5)27(25)33-29/h19-21,30H,8-18H2,1-7H3,(H,31,32)/t19-,20+,21?,29+/m1/s1

> <INCHI_KEY>
NJIUWSABAIXPGI-AXTKCOKSSA-N

> <FORMULA>
C29H48O4

> <MOLECULAR_WEIGHT>
460.689

> <EXACT_MASS>
460.355260024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
57.12295054326641

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,10S)-13-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltridecanoic acid

> <ALOGPS_LOGP>
7.38

> <JCHEM_LOGP>
9.443442677000002

> <ALOGPS_LOGS>
-6.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.802178810155157

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.999793180837479

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852614901837207

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
137.0654

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,10S)-13-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl]-2,6,10-trimethyltridecanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
13'-Carboxy-alpha-tocopherol

$$$$