Mrv0541 02251208072D
31 32 0 0 1 0 999 V2000
13.4421 -12.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0296 -11.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4421 -10.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2671 -10.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2046 -11.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7921 -12.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9671 -12.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5546 -13.0012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7296 -13.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9671 -13.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5546 -14.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9671 -15.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5546 -15.8591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7296 -15.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9671 -16.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7921 -16.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2046 -17.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0296 -17.2881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6171 -18.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0296 -16.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7441 -16.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4585 -16.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1730 -16.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8875 -16.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6020 -16.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8875 -17.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6020 -17.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1730 -17.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1730 -18.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4585 -17.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7441 -17.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
3 4 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 1 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 1 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 1 0 0 0
18 20 1 0 0 0 0
18 31 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 30 2 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
M END
> <DATABASE_ID>
FDB029127
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CO)CCC[C@H](C)CCC[C@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2
> <INCHI_IDENTIFIER>
InChI=1S/C28H48O3/c1-20(12-8-13-22(3)19-29)10-7-11-21(2)14-9-16-28(6)17-15-25-18-26(30)23(4)24(5)27(25)31-28/h18,20-22,29-30H,7-17,19H2,1-6H3/t20-,21+,22?,28-/m1/s1
> <INCHI_KEY>
QNBPVJMQPAQXML-SLGTZZLGSA-N
> <FORMULA>
C28H48O3
> <MOLECULAR_WEIGHT>
432.6789
> <EXACT_MASS>
432.360345402
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
55.091136926254684
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-[(4S,8R)-13-hydroxy-4,8,12-trimethyltridecyl]-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-6-ol
> <ALOGPS_LOGP>
8.05
> <JCHEM_LOGP>
8.635570984000001
> <ALOGPS_LOGS>
-7.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
17.418322874869105
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.470460494567556
> <JCHEM_PKA_STRONGEST_BASIC>
-1.7406896624370471
> <JCHEM_POLAR_SURFACE_AREA>
49.69
> <JCHEM_REFRACTIVITY>
132.18459999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.28e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(4S,8R)-13-hydroxy-4,8,12-trimethyltridecyl]-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-6-ol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029127
> <GENERIC_NAME>
13'-Hydroxy-gamma-tocopherol
$$$$