Mrv0541 05061311162D
67 74 0 0 0 0 999 V2000
9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 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
7.1447 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 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
6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 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
6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 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
6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 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
6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 O 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
6.9152 -3.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -5.3625 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
7.1447 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14 1 2 0 0 0 0
14 2 1 0 0 0 0
15 3 2 0 0 0 0
15 4 1 0 0 0 0
16 5 2 0 0 0 0
16 6 1 0 0 0 0
17 7 2 0 0 0 0
17 8 1 0 0 0 0
18 9 1 0 0 0 0
19 9 1 0 0 0 0
20 10 1 0 0 0 0
21 11 1 0 0 0 0
22 12 2 0 0 0 0
22 19 1 0 0 0 0
23 12 1 0 0 0 0
23 20 2 0 0 0 0
24 13 2 0 0 0 0
24 18 1 0 0 0 0
25 1 1 0 0 0 0
26 2 2 0 0 0 0
27 3 1 0 0 0 0
28 4 2 0 0 0 0
29 5 1 0 0 0 0
30 6 2 0 0 0 0
31 7 1 0 0 0 0
32 8 2 0 0 0 0
33 13 1 0 0 0 0
33 21 2 0 0 0 0
34 10 1 0 0 0 0
35 11 1 0 0 0 0
36 18 2 0 0 0 0
36 21 1 0 0 0 0
37 25 2 0 0 0 0
37 26 1 0 0 0 0
38 27 2 0 0 0 0
38 28 1 0 0 0 0
39 29 2 0 0 0 0
39 30 1 0 0 0 0
40 31 2 0 0 0 0
40 32 1 0 0 0 0
41 14 1 0 0 0 0
41 35 1 0 0 0 0
42 15 1 0 0 0 0
42 34 1 0 0 0 0
43 19 2 0 0 0 0
43 20 1 0 0 0 0
44 16 1 0 0 0 0
45 17 1 0 0 0 0
46 22 1 0 0 0 0
47 23 1 0 0 0 0
48 24 1 0 0 0 0
49 25 1 0 0 0 0
50 26 1 0 0 0 0
51 27 1 0 0 0 0
52 28 1 0 0 0 0
53 29 1 0 0 0 0
54 30 1 0 0 0 0
55 31 1 0 0 0 0
56 32 1 0 0 0 0
57 36 1 0 0 0 0
58 37 1 0 0 0 0
59 38 1 0 0 0 0
60 39 1 0 0 0 0
61 40 1 0 0 0 0
62 44 2 0 0 0 0
63 45 2 0 0 0 0
64 33 1 0 0 0 0
64 41 1 0 0 0 0
65 34 1 0 0 0 0
65 44 1 0 0 0 0
66 35 1 0 0 0 0
66 45 1 0 0 0 0
67 42 1 0 0 0 0
67 43 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019226
> <DATABASE_NAME>
foodb
> <SMILES>
OC1=CC(=CC(O)=C1O)C1OC2=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=C(CC1=C3OC(C(CC3=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)C(O)=C2
> <INCHI_IDENTIFIER>
InChI=1S/C45H36O22/c46-22-12-23(47)20-10-34(65-44(62)16-5-29(53)39(60)30(54)6-16)42(15-3-27(51)38(59)28(52)4-15)67-43(20)19(22)9-18-24(48)13-33-21(36(18)57)11-35(41(64-33)14-1-25(49)37(58)26(50)2-14)66-45(63)17-7-31(55)40(61)32(56)8-17/h1-8,12-13,34-35,41-42,46-61H,9-11H2
> <INCHI_KEY>
FKRUMFFNBGSGGM-UHFFFAOYSA-N
> <FORMULA>
C45H36O22
> <MOLECULAR_WEIGHT>
928.7541
> <EXACT_MASS>
928.169822836
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
87.18177642132841
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-{[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]methyl}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
3.56
> <JCHEM_LOGP>
6.270839365666667
> <ALOGPS_LOGS>
-4.15
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.280776875176096
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.754775963005286
> <JCHEM_PKA_STRONGEST_BASIC>
-5.548931352819218
> <JCHEM_POLAR_SURFACE_AREA>
394.74000000000007
> <JCHEM_REFRACTIVITY>
227.1698000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.61e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-{[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]methyl}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019226
> <GENERIC_NAME>
Oolonghomobisflavan B
$$$$