Mrv0541 02241208332D
46 48 0 0 0 0 999 V2000
-2.6532 2.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9383 2.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2236 2.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5088 2.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2059 2.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9206 2.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6355 2.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3502 2.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0650 2.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3694 2.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0841 2.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0841 1.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3694 1.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6532 1.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0650 1.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7839 1.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4973 1.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4973 2.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7839 2.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5088 3.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9206 3.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7989 1.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2120 1.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0663 -2.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3515 -1.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6367 -2.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9220 -1.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2073 -2.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5075 -1.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2223 -2.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9371 -1.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6518 -2.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7825 -1.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4973 -2.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4973 -3.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7825 -3.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0663 -3.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6518 -3.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3708 -3.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0841 -3.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0841 -2.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3708 -1.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9220 -1.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5075 -1.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2120 -3.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7989 -3.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 10 2 0 0 0 0
1 14 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 21 2 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 15 2 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 22 1 0 0 0 0
13 14 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 23 1 0 0 0 0
18 19 2 0 0 0 0
24 25 1 0 0 0 0
24 33 2 0 0 0 0
24 37 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 43 2 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
29 44 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 38 2 0 0 0 0
32 42 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
35 45 1 0 0 0 0
36 37 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
40 46 1 0 0 0 0
41 42 2 0 0 0 0
M END
> <DATABASE_ID>
FDB011127
> <DATABASE_NAME>
foodb
> <SMILES>
O\C(\C=C\C1=CC=C(O)C=C1)=C/C(=O)CCC1=CC=C(O)C=C1.OC1=CC=C(CCC(=O)CC(=O)\C=C\C2=CC=C(O)C=C2)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/2C19H18O4/c2*20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-5,7-11,20-21H,6,12-13H2;1-5,7-11,13,20-22H,6,12H2/b11-5+;11-5+,18-13-
> <INCHI_KEY>
MVZDRCCZQFBTNS-VUNFZNKKSA-N
> <FORMULA>
C38H36O8
> <MOLECULAR_WEIGHT>
620.6876
> <EXACT_MASS>
620.241018128
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
33.101446117391404
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione; (4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one
> <JCHEM_LOGP>
4.359343592666667
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.442875968875965
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.247771348571897
> <JCHEM_PKA_STRONGEST_BASIC>
-5.656237208225527
> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001
> <JCHEM_REFRACTIVITY>
89.7909
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione; (4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011127
> <GENERIC_NAME>
1,7-bis(4-hydroxyphenyl)-5-hydroxy-4,6-hepadien-3-one
$$$$