Mrv0541 05061306542D
62 69 0 0 0 0 999 V2000
5.8184 0.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1198 1.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2365 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4882 1.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7969 -2.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3988 1.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6953 -0.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9808 0.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5840 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5915 -2.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3060 -1.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8374 1.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8374 -1.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4285 -2.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0026 0.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0984 -1.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0408 0.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9808 -0.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3060 -2.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5915 1.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1230 0.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1230 -1.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6054 2.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1230 -2.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7896 2.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3113 -3.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1271 -2.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4098 -0.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6953 1.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0408 2.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8374 2.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9141 -1.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5915 -1.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8854 -0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8374 -0.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5915 2.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4098 0.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2365 2.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1230 2.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7012 -0.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1230 -0.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5552 0.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2664 -0.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0205 -2.8967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9068 2.9253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8374 -2.8967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2752 2.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0099 -3.8635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6415 -3.6176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1243 -0.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6953 2.0533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5552 3.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5519 2.4658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1243 1.2283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0529 3.3720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1230 3.2908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2538 -0.5155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2664 -1.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2155 -0.7916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5915 -0.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3710 0.3754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5519 -0.0092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
15 1 1 0 0 0 0
15 4 2 0 0 0 0
16 5 1 0 0 0 0
16 9 1 0 0 0 0
17 3 2 0 0 0 0
17 6 1 0 0 0 0
18 7 2 0 0 0 0
18 8 1 0 0 0 0
19 10 2 0 0 0 0
19 11 1 0 0 0 0
20 3 1 0 0 0 0
21 12 2 0 0 0 0
21 20 1 0 0 0 0
22 13 1 0 0 0 0
23 2 1 0 0 0 0
24 10 1 0 0 0 0
24 22 2 0 0 0 0
25 4 1 0 0 0 0
25 23 2 0 0 0 0
26 5 2 0 0 0 0
27 14 2 0 0 0 0
27 26 1 0 0 0 0
28 7 1 0 0 0 0
29 8 2 0 0 0 0
30 6 2 0 0 0 0
31 12 1 0 0 0 0
32 14 1 0 0 0 0
32 16 2 0 0 0 0
33 11 2 0 0 0 0
33 22 1 0 0 0 0
34 9 1 0 0 0 0
35 13 1 0 0 0 0
36 20 2 0 0 0 0
37 28 2 0 0 0 0
37 29 1 0 0 0 0
38 30 1 0 0 0 0
38 36 1 0 0 0 0
39 31 2 0 0 0 0
39 36 1 0 0 0 0
40 15 1 0 0 0 0
40 34 1 0 0 0 0
41 21 1 0 0 0 0
41 35 1 0 0 0 0
42 17 1 0 0 0 0
43 18 1 0 0 0 0
44 19 1 0 0 0 0
45 23 1 0 0 0 0
46 24 1 0 0 0 0
47 25 1 0 0 0 0
48 26 1 0 0 0 0
49 27 1 0 0 0 0
50 28 1 0 0 0 0
51 29 1 0 0 0 0
52 30 1 0 0 0 0
53 31 1 0 0 0 0
54 37 1 0 0 0 0
55 38 2 0 0 0 0
56 39 1 0 0 0 0
57 42 2 0 0 0 0
58 43 2 0 0 0 0
59 32 1 0 0 0 0
59 40 1 0 0 0 0
60 33 1 0 0 0 0
60 41 1 0 0 0 0
61 34 1 0 0 0 0
61 42 1 0 0 0 0
62 35 1 0 0 0 0
62 43 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011064
> <DATABASE_NAME>
foodb
> <SMILES>
OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(=O)OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C=C(O)C(O)=C2
> <INCHI_IDENTIFIER>
InChI=1S/C43H32O19/c44-19-10-24(46)22-13-35(62-43(58)18-7-28(50)37(54)29(51)8-18)41(60-33(22)11-19)21-12-31(53)39(56)36-20(21)3-17(6-30(52)38(36)55)42(57)61-34-9-16-5-26(48)27(49)14-32(16)59-40(34)15-1-2-23(45)25(47)4-15/h1-8,10-12,14,34-35,40-41,44-51,53-54,56H,9,13H2,(H,52,55)
> <INCHI_KEY>
KGGRZHUCKSNYST-UHFFFAOYSA-N
> <FORMULA>
C43H32O19
> <MOLECULAR_WEIGHT>
852.7028
> <EXACT_MASS>
852.153778842
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
83.7920638425558
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulene-8-carboxylate
> <ALOGPS_LOGP>
3.98
> <JCHEM_LOGP>
6.381901245333333
> <ALOGPS_LOGS>
-4.10
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.26030339262513
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.684712647715509
> <JCHEM_PKA_STRONGEST_BASIC>
-3.814583809368025
> <JCHEM_POLAR_SURFACE_AREA>
330.89000000000004
> <JCHEM_REFRACTIVITY>
213.31810000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.73e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-1,2,8-trihydroxy-9-oxobenzo[7]annulene-6-carboxylate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011064
> <GENERIC_NAME>
Theaflavate A
$$$$