Mrv1652309042000322D          

 31 32  0  0  0  0            999 V2000
 9967.2629 9973.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9970.1120 9973.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9970.8260 9972.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9971.5397 9973.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.2536 9972.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.9671 9973.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9973.6804 9972.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9974.3960 9973.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9975.1093 9972.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9975.8249 9973.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9976.5383 9972.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.2517 9973.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.9672 9972.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.6806 9973.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.9672 9971.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9975.1093 9971.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.2536 9971.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9965.8354 9973.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9965.8354 9971.3904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9967.2629 9970.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9967.2623 9973.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9966.5497 9972.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9966.5497 9971.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9967.2622 9971.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9968.6865 9973.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9967.9740 9972.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9967.9740 9971.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9968.6865 9971.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9969.3991 9971.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9969.3991 9972.6299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9969.3965 9973.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  1 21  1  0  0  0  0
 24 20  1  0  0  0  0
 23 19  1  0  0  0  0
 22 18  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 30  2  1  0  0  0  0
 26 21  2  0  0  0  0
 24 27  2  0  0  0  0
 30 31  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB112231

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1

> <INCHI_KEY>
RZFHLOLGZPDCHJ-XZXLULOTSA-N

> <FORMULA>
C29H44O2

> <MOLECULAR_WEIGHT>
424.6585

> <EXACT_MASS>
424.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.56458237473934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol

> <ALOGPS_LOGP>
7.70

> <JCHEM_LOGP>
9.290978816

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.802140056151512

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852669250142677

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
137.92409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α tocotrienol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB112231

> <GENERIC_NAME>
alpha-Tocotrienol

$$$$