Mrv1652305221920032D
33 34 0 0 0 0 999 V2000
-6.6617 0.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4136 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7280 2.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0425 3.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6165 0.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7886 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1031 2.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3343 1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3189 0.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9762 1.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6334 1.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2906 2.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0521 2.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1468 1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1314 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4459 1.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7603 2.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3512 0.7661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5824 3.1507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12 9 1 0 0 0 0
13 9 1 0 0 0 0
14 10 1 0 0 0 0
15 10 1 0 0 0 0
16 11 1 0 0 0 0
18 11 1 0 0 0 0
19 17 1 0 0 0 0
20 1 1 0 0 0 0
20 2 1 0 0 0 0
20 12 2 0 0 0 0
21 3 1 0 0 0 0
21 13 1 0 0 0 0
21 14 2 0 0 0 0
22 4 1 0 0 0 0
22 15 1 0 0 0 0
22 16 2 0 0 0 0
23 5 1 0 0 0 0
24 6 1 0 0 0 0
24 23 1 0 0 0 0
25 7 1 0 0 0 0
26 17 1 0 0 0 0
26 25 2 0 0 0 0
27 23 2 0 0 0 0
27 25 1 0 0 0 0
28 24 2 0 0 0 0
28 26 1 0 0 0 0
29 8 1 0 0 0 0
29 18 1 0 0 0 0
29 19 1 0 0 0 0
30 27 1 0 0 0 0
31 28 1 0 0 0 0
31 29 1 0 0 0 0
32 14 1 0 0 0 0
33 16 1 0 0 0 0
M END
> <DATABASE_ID>
FDB002434
> <DATABASE_NAME>
foodb
> <SMILES>
[H]\C(CC\C(C)=C(\[H])CCC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1)=C(\C)CCC=C(C)C
> <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-
> <INCHI_KEY>
RZFHLOLGZPDCHJ-AOOUSOOLSA-N
> <FORMULA>
C29H44O2
> <MOLECULAR_WEIGHT>
424.6585
> <EXACT_MASS>
424.334130652
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
75
> <JCHEM_AVERAGE_POLARIZABILITY>
53.49814443215743
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,5,7,8-tetramethyl-2-[(3Z,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>
z 1 -tocopherol
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB002434
> <GENERIC_NAME>
(R)-alpha-Tocotrienol
$$$$