Showing NP-Card for Epigallocatechin-(4beta->6)-epicatechin 3,3'-digallate (NP0335580)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 02:15:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 02:15:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0335580 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Epigallocatechin-(4beta->6)-epicatechin 3,3'-digallate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0335580 (Epigallocatechin-(4beta->6)-epicatechin 3,3'-digallate)
Mrv2104 05262304472D
65 72 0 0 0 0 999 V2000
-4.5630 -0.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2775 -0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2775 -1.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5629 -1.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8485 -1.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8485 -0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1341 -0.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1340 -1.8356 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4196 -1.4231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4196 -0.5980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7051 -0.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9907 1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7051 0.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9907 -0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2762 -0.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2762 0.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9919 -0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6071 -2.2838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4383 1.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4383 -0.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5629 -2.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4458 -5.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4458 -4.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1603 -3.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8748 -4.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8747 -5.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1602 -5.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1602 -6.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5892 -5.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5892 -6.4050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8747 -6.8175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8747 -7.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1602 -8.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1602 -8.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5892 -8.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5892 -8.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8747 -9.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5893 -3.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7326 -6.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7326 -5.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4471 -5.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1615 -5.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1615 -6.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4470 -7.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8760 -5.5800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8760 -7.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4471 -4.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0181 -7.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0181 -8.0549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3036 -6.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1074 -3.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6070 -3.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6070 -4.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1074 -5.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8219 -4.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8219 -3.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1074 -5.9963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5364 -5.1712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3215 -5.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1074 -2.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8219 -2.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9907 1.8770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
7 6 1 0 0 0 0
6 5 2 0 0 0 0
5 8 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 6 0 0 0
13 11 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
2 17 1 0 0 0 0
9 18 1 6 0 0 0
16 19 1 0 0 0 0
15 20 1 0 0 0 0
4 21 1 0 0 0 0
22 23 2 0 0 0 0
22 27 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
25 41 1 0 0 0 0
27 26 2 0 0 0 0
26 29 1 0 0 0 0
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28 31 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 53 1 6 0 0 0
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35 36 2 0 0 0 0
36 37 1 0 0 0 0
36 40 1 0 0 0 0
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8 24 1 1 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
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56 57 2 0 0 0 0
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58 59 2 0 0 0 0
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57 60 1 0 0 0 0
58 61 1 0 0 0 0
56 62 1 0 0 0 0
54 63 1 0 0 0 0
63 64 2 0 0 0 0
63 18 1 0 0 0 0
12 65 1 0 0 0 0
M END
3D SDF for NP0335580 (Epigallocatechin-(4beta->6)-epicatechin 3,3'-digallate)
Mrv2104 05262304472D
65 72 0 0 0 0 999 V2000
-4.5630 -0.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2775 -0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2775 -1.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5629 -1.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8485 -1.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8485 -0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1341 -0.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1340 -1.8356 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4196 -1.4231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4196 -0.5980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7051 -0.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9907 1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7051 0.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9907 -0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2762 -0.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2762 0.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9919 -0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6071 -2.2838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4383 1.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4383 -0.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5629 -2.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4458 -5.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4458 -4.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1603 -3.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8748 -4.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8747 -5.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1602 -5.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1602 -6.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5892 -5.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5892 -6.4050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8747 -6.8175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8747 -7.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1602 -8.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1602 -8.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5892 -8.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5892 -8.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8747 -9.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7313 -3.9299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8747 -10.1175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3036 -9.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5893 -3.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7326 -6.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7326 -5.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4471 -5.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1615 -5.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1615 -6.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4470 -7.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8760 -5.5800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8760 -7.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4471 -4.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0181 -7.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0181 -8.0549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3036 -6.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1074 -3.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6070 -3.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6070 -4.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1074 -5.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8219 -4.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8219 -3.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1074 -5.9963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5364 -5.1712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3215 -5.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1074 -2.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8219 -2.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9907 1.8770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
7 6 1 0 0 0 0
6 5 2 0 0 0 0
5 8 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 6 0 0 0
13 11 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
2 17 1 0 0 0 0
9 18 1 6 0 0 0
16 19 1 0 0 0 0
15 20 1 0 0 0 0
4 21 1 0 0 0 0
22 23 2 0 0 0 0
22 27 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
25 41 1 0 0 0 0
27 26 2 0 0 0 0
26 29 1 0 0 0 0
28 27 1 0 0 0 0
28 31 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 53 1 6 0 0 0
31 32 1 6 0 0 0
34 32 2 0 0 0 0
32 35 1 0 0 0 0
33 34 1 0 0 0 0
33 37 2 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
36 40 1 0 0 0 0
37 39 1 0 0 0 0
8 24 1 1 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
42 47 1 0 0 0 0
45 48 1 0 0 0 0
46 49 1 0 0 0 0
44 50 1 0 0 0 0
42 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
54 59 1 0 0 0 0
57 60 1 0 0 0 0
58 61 1 0 0 0 0
56 62 1 0 0 0 0
54 63 1 0 0 0 0
63 64 2 0 0 0 0
63 18 1 0 0 0 0
12 65 1 0 0 0 0
M END
> <DATABASE_ID>
NP0335580
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC1=CC2=C([C@@H]([C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2)C2=C(O)C3=C(O[C@@H]([C@@H](C3)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC=C(O)C(O)=C3)C=C2O)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1/C44H34O21/c45-18-10-22(48)33-31(11-18)63-41(15-4-24(50)37(57)25(51)5-15)42(65-44(61)17-8-28(54)39(59)29(55)9-17)35(33)34-23(49)13-30-19(36(34)56)12-32(40(62-30)14-1-2-20(46)21(47)3-14)64-43(60)16-6-26(52)38(58)27(53)7-16/h1-11,13,32,35,40-42,45-59H,12H2/t32-,35-,40-,41-,42-/s2
> <INCHI_KEY>
KRHJUZZZEMFSIW-LHHFYSJSNA-N
> <FORMULA>
C44H34O21
> <MOLECULAR_WEIGHT>
898.735
> <EXACT_MASS>
898.159258115
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
99
> <JCHEM_AVERAGE_POLARIZABILITY>
85.91889601931314
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R)-6-[(2R,3R,4S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
> <JCHEM_LOGP>
5.981387459333333
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.320258448291035
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.771058805508238
> <JCHEM_PKA_STRONGEST_BASIC>
-5.548931352793803
> <JCHEM_POLAR_SURFACE_AREA>
374.51000000000005
> <JCHEM_REFRACTIVITY>
220.01830000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-6-[(2R,3R,4S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0335580 (Epigallocatechin-(4beta->6)-epicatechin 3,3'-digallate)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 -8.518 -0.346 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -9.851 -1.116 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -9.851 -2.657 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.517 -3.426 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.184 -2.656 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.184 -1.116 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -5.850 -0.346 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 -5.850 -3.426 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.517 -2.656 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.517 -1.116 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.183 -0.346 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.849 1.964 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.183 1.194 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.849 -1.116 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.516 -0.346 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.516 1.194 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -11.185 -0.347 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 -1.133 -4.263 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 0.818 1.964 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 0.818 -1.116 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 -8.517 -4.966 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 -4.565 -9.646 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.565 -8.106 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.899 -7.336 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -7.233 -8.106 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -7.233 -9.646 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.899 -10.416 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -5.899 -11.956 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -8.567 -10.416 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -8.567 -11.956 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -7.233 -12.726 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -7.233 -14.266 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.899 -16.576 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.899 -15.036 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -8.567 -15.036 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.567 -16.576 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.233 -17.346 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.232 -7.336 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 -7.233 -18.886 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 -9.900 -17.346 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -8.567 -7.336 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -12.568 -12.726 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -12.568 -11.186 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -13.901 -10.416 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -15.235 -11.186 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -15.235 -12.726 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -13.901 -13.496 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -16.569 -10.416 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 -16.569 -13.496 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 -13.901 -8.876 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -11.234 -13.496 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -11.234 -15.036 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -9.900 -12.726 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 0.200 -6.573 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.133 -7.343 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.133 -8.883 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 0.200 -9.653 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 1.534 -8.883 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 1.534 -7.343 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 0.200 -11.193 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 2.868 -9.653 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -2.467 -9.653 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 0.200 -5.033 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 1.534 -4.263 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -1.849 3.504 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 17 CONECT 3 2 4 CONECT 4 3 5 21 CONECT 5 4 6 8 CONECT 6 1 7 5 CONECT 7 6 10 CONECT 8 5 9 24 CONECT 9 8 10 18 CONECT 10 7 9 11 CONECT 11 10 13 14 CONECT 12 13 16 65 CONECT 13 11 12 CONECT 14 11 15 CONECT 15 14 16 20 CONECT 16 12 15 19 CONECT 17 2 CONECT 18 9 63 CONECT 19 16 CONECT 20 15 CONECT 21 4 CONECT 22 23 27 CONECT 23 22 24 38 CONECT 24 23 25 8 CONECT 25 24 26 41 CONECT 26 25 27 29 CONECT 27 22 26 28 CONECT 28 27 31 CONECT 29 26 30 CONECT 30 29 31 53 CONECT 31 28 30 32 CONECT 32 31 34 35 CONECT 33 34 37 CONECT 34 32 33 CONECT 35 32 36 CONECT 36 35 37 40 CONECT 37 33 36 39 CONECT 38 23 CONECT 39 37 CONECT 40 36 CONECT 41 25 CONECT 42 43 47 51 CONECT 43 42 44 CONECT 44 43 45 50 CONECT 45 44 46 48 CONECT 46 45 47 49 CONECT 47 46 42 CONECT 48 45 CONECT 49 46 CONECT 50 44 CONECT 51 42 52 53 CONECT 52 51 CONECT 53 30 51 CONECT 54 55 59 63 CONECT 55 54 56 CONECT 56 55 57 62 CONECT 57 56 58 60 CONECT 58 57 59 61 CONECT 59 58 54 CONECT 60 57 CONECT 61 58 CONECT 62 56 CONECT 63 54 64 18 CONECT 64 63 CONECT 65 12 MASTER 0 0 0 0 0 0 0 0 65 0 144 0 END SMILES for NP0335580 (Epigallocatechin-(4beta->6)-epicatechin 3,3'-digallate)OC1=CC2=C([C@@H]([C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2)C2=C(O)C3=C(O[C@@H]([C@@H](C3)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC=C(O)C(O)=C3)C=C2O)C(O)=C1 INCHI for NP0335580 (Epigallocatechin-(4beta->6)-epicatechin 3,3'-digallate)InChI=1/C44H34O21/c45-18-10-22(48)33-31(11-18)63-41(15-4-24(50)37(57)25(51)5-15)42(65-44(61)17-8-28(54)39(59)29(55)9-17)35(33)34-23(49)13-30-19(36(34)56)12-32(40(62-30)14-1-2-20(46)21(47)3-14)64-43(60)16-6-26(52)38(58)27(53)7-16/h1-11,13,32,35,40-42,45-59H,12H2/t32-,35-,40-,41-,42-/s2 3D Structure for NP0335580 (Epigallocatechin-(4beta->6)-epicatechin 3,3'-digallate) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C44H34O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 898.7350 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 898.15926 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R)-6-[(2R,3R,4S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R)-6-[(2R,3R,4S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC1=CC2=C([C@@H]([C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2)C2=C(O)C3=C(O[C@@H]([C@@H](C3)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC=C(O)C(O)=C3)C=C2O)C(O)=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C44H34O21/c45-18-10-22(48)33-31(11-18)63-41(15-4-24(50)37(57)25(51)5-15)42(65-44(61)17-8-28(54)39(59)29(55)9-17)35(33)34-23(49)13-30-19(36(34)56)12-32(40(62-30)14-1-2-20(46)21(47)3-14)64-43(60)16-6-26(52)38(58)27(53)7-16/h1-11,13,32,35,40-42,45-59H,12H2/t32-,35-,40-,41-,42-/s2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KRHJUZZZEMFSIW-LHHFYSJSNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
