Mrv0541 02251208072D
31 32 0 0 1 0 999 V2000
11.0973 -11.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2724 -11.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8599 -11.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2724 -10.4965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8599 -12.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2724 -13.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0973 -13.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5099 -14.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0973 -14.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3354 -14.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7479 -14.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5729 -14.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9854 -15.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5729 -16.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8104 -15.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2222 -16.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8085 -16.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2198 -17.6410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3948 -17.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2192 -18.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9331 -18.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6482 -18.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3616 -18.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0768 -18.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7907 -18.8828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0774 -17.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7926 -17.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3641 -17.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3654 -16.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6495 -17.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9350 -17.2291 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 2 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 0 0 0 0
8 10 2 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 0 0 0 0
13 15 2 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>
FDB029128
> <DATABASE_NAME>
foodb
> <SMILES>
C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC[C@@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2
> <INCHI_IDENTIFIER>
InChI=1S/C28H42O3/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/h10,13-14,18,29-30H,7-9,11-12,15-17,19H2,1-6H3/b20-10+,21-14+,22-13+/t28-/m0/s1
> <INCHI_KEY>
BUWYMGRHXZROTQ-XYSSNJNPSA-N
> <FORMULA>
C28H42O3
> <MOLECULAR_WEIGHT>
426.6313
> <EXACT_MASS>
426.31339521
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
53.53312232180242
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-6-ol
> <ALOGPS_LOGP>
6.85
> <JCHEM_LOGP>
7.496786270000002
> <ALOGPS_LOGS>
-5.88
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.64401762943001
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.470422022977031
> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797068162575387
> <JCHEM_POLAR_SURFACE_AREA>
49.69
> <JCHEM_REFRACTIVITY>
134.65759999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.66e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-6-ol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029128
> <GENERIC_NAME>
13'-Hydroxy-gamma-tocotrienol
$$$$