Mrv0541 02251208062D          

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   11.8376   -2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4250   -2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6000   -2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1875   -3.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3625   -3.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9500   -4.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3625   -4.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1250   -4.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   -3.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   -4.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8376   -3.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4250   -4.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8376   -4.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4250   -5.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6000   -5.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8376   -6.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6626   -6.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751   -7.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9001   -7.1146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4876   -7.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9001   -6.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6146   -5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3291   -6.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0436   -5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0436   -5.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7581   -6.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4725   -5.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7581   -7.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3291   -7.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM040945

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O4/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/h11,14-15,30H,8-10,12-13,16-18H2,1-7H3,(H,31,32)/b19-11-,20-14-,21-15+/t29-/m1/s1

> <INCHI_KEY>
CBMCFKYSTHHHCC-QZDMETRGSA-N

> <FORMULA>
C29H42O4

> <MOLECULAR_WEIGHT>
454.6414

> <EXACT_MASS>
454.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
54.63932542899088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.43

> <JCHEM_LOGP>
8.482671415

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.802140863017726

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.071156876151937

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852669250194835

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
139.64129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

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

$$$$