Showing NP-Card for ITBPOPSLMGJTQH-CBIKUMSCSA-N (NP0338357)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 15:03:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 15:03:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0338357 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | ITBPOPSLMGJTQH-CBIKUMSCSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on ITBPOPSLMGJTQH-CBIKUMSCSA-N. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0338357 (ITBPOPSLMGJTQH-CBIKUMSCSA-N)
Mrv2104 05262317352D
68 73 0 0 0 0 999 V2000
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -7.4250 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
4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6734 -3.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1884 -13.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -7.8375 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
13.5749 -8.6625 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
10.7171 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0607 -4.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6256 -12.4690 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
10.0026 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8852 -4.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4501 -12.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2725 -5.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8872 -11.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8353 -5.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4999 -11.0697 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
10.0026 -9.9000 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
8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0108 -5.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6754 -11.0409 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
8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8489 -3.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5757 -13.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3224 -3.8014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8374 -13.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0970 -5.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7117 -11.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2226 -6.6576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9371 -10.3701 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
10.8096 -10.0715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3941 -7.3388 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
6.4302 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3981 -6.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9008 -11.0409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6235 -5.1719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2383 -11.7406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
8 2 2 0 0 0 0
9 3 1 0 0 0 0
10 4 2 0 0 0 0
11 5 2 0 0 0 0
12 6 2 0 0 0 0
15 1 2 0 0 0 0
15 2 1 0 0 0 0
15 5 1 0 0 0 0
16 3 2 0 0 0 0
16 4 1 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 2 0 0 0 0
18 10 1 0 0 0 0
19 11 1 0 0 0 0
20 12 1 0 0 0 0
21 13 1 0 0 0 0
22 14 1 0 0 0 0
23 19 1 0 0 0 0
24 20 1 0 0 0 0
26 25 1 0 0 0 0
27 25 1 0 0 0 0
28 21 1 0 0 0 0
29 22 1 0 0 0 0
30 23 2 0 0 0 0
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61 38 1 0 0 0 0
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63 42 2 0 0 0 0
64 42 1 0 0 0 0
65 43 1 0 0 0 0
66 44 1 0 0 0 0
67 21 1 0 0 0 0
67 40 1 0 0 0 0
68 22 1 0 0 0 0
68 41 1 0 0 0 0
M END
3D SDF for NP0338357 (ITBPOPSLMGJTQH-CBIKUMSCSA-N)
Mrv2104 05262317352D
68 73 0 0 0 0 999 V2000
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -7.4250 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
4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6734 -3.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1884 -13.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -7.8375 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
13.5749 -8.6625 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
10.7171 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0607 -4.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6256 -12.4690 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
10.0026 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8852 -4.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4501 -12.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2725 -5.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8872 -11.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8353 -5.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4999 -11.0697 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
10.0026 -9.9000 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
8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0108 -5.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6754 -11.0409 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
8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8489 -3.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5757 -13.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3224 -3.8014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8374 -13.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0970 -5.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7117 -11.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2226 -6.6576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9371 -10.3701 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
10.8096 -10.0715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3941 -7.3388 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
6.4302 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3981 -6.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9008 -11.0409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6235 -5.1719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2383 -11.7406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
8 2 2 0 0 0 0
9 3 1 0 0 0 0
10 4 2 0 0 0 0
11 5 2 0 0 0 0
12 6 2 0 0 0 0
15 1 2 0 0 0 0
15 2 1 0 0 0 0
15 5 1 0 0 0 0
16 3 2 0 0 0 0
16 4 1 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 2 0 0 0 0
18 10 1 0 0 0 0
19 11 1 0 0 0 0
20 12 1 0 0 0 0
21 13 1 0 0 0 0
22 14 1 0 0 0 0
23 19 1 0 0 0 0
24 20 1 0 0 0 0
26 25 1 0 0 0 0
27 25 1 0 0 0 0
28 21 1 0 0 0 0
29 22 1 0 0 0 0
30 23 2 0 0 0 0
30 26 1 0 0 0 0
31 24 1 0 0 0 0
31 27 1 0 0 0 0
32 28 1 0 0 0 0
33 29 1 0 0 0 0
34 32 1 0 0 0 0
35 33 1 0 0 0 0
36 23 1 0 0 0 0
37 24 2 0 0 0 0
38 26 2 0 0 0 0
39 27 2 0 0 0 0
40 34 1 0 0 0 0
41 35 1 0 0 0 0
42 25 1 0 0 0 0
43 36 1 0 0 0 0
43 38 1 0 0 0 0
43 40 1 0 0 0 0
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44 39 1 0 0 0 0
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46 14 1 0 0 0 0
47 17 1 0 0 0 0
48 18 1 0 0 0 0
49 19 2 0 0 0 0
50 20 2 0 0 0 0
51 28 1 0 0 0 0
52 29 1 0 0 0 0
53 30 1 0 0 0 0
54 31 2 0 0 0 0
55 32 1 0 0 0 0
56 33 1 0 0 0 0
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58 35 1 0 0 0 0
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66 44 1 0 0 0 0
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68 22 1 0 0 0 0
68 41 1 0 0 0 0
M END
> <DATABASE_ID>
NP0338357
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(C(C(O)=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(=O)C(C(=O)\C=C/C3=CC=C(O)C=C3)=C2O)C(=O)C(C(=O)\C=C/C2=CC=C(O)C=C2)=C1O
> <INCHI_IDENTIFIER>
InChI=1/C44H44O24/c45-13-21-28(51)32(55)34(57)40(67-21)43(65)36(59)23(19(49)11-5-15-1-7-17(47)8-2-15)30(53)26(38(43)61)25(42(63)64)27-31(54)24(20(50)12-6-16-3-9-18(48)10-4-16)37(60)44(66,39(27)62)41-35(58)33(56)29(52)22(14-46)68-41/h1-12,21-22,25,28-29,32-35,40-41,45-48,51-53,55-58,60-62,65-66H,13-14H2,(H,63,64)/b11-5-,12-6-
> <INCHI_KEY>
ITBPOPSLMGJTQH-CBIKUMSCNA-N
> <FORMULA>
C44H44O24
> <MOLECULAR_WEIGHT>
956.812
> <EXACT_MASS>
956.222252297
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
112
> <JCHEM_AVERAGE_POLARIZABILITY>
88.88723407576666
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{2,3,6-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}-2-{2,3,4-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}acetic acid
> <JCHEM_LOGP>
-4.327099742333333
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5
> <JCHEM_PKA>
2.7357572801605734
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9979478148304027
> <JCHEM_PKA_STRONGEST_BASIC>
-6.752958005171705
> <JCHEM_POLAR_SURFACE_AREA>
447.7200000000001
> <JCHEM_REFRACTIVITY>
228.72470000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
{2,3,6-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}({2,3,4-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl})acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0338357 (ITBPOPSLMGJTQH-CBIKUMSCSA-N)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 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 8.002 -9.240 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 22.673 -16.170 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 24.006 -13.860 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 9.336 -11.550 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 21.339 -13.860 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 8.002 -7.700 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 24.006 -16.940 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 25.340 -14.630 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 10.669 -12.320 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 20.005 -14.630 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 16.190 -6.989 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 17.152 -24.581 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 9.336 -10.010 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 22.673 -14.630 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 9.336 -6.930 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 25.340 -16.170 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 12.003 -11.550 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 20.005 -16.170 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 16.913 -8.348 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 17.968 -23.275 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 13.337 -12.320 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 18.672 -16.940 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 14.671 -16.170 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 14.671 -14.630 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 16.004 -16.940 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 18.452 -8.402 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 19.507 -23.329 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 13.337 -13.860 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 17.338 -16.170 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 19.175 -9.762 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 20.323 -22.023 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 18.359 -11.068 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 19.600 -20.663 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 14.671 -11.550 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 18.672 -18.480 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 16.004 -13.860 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 16.004 -18.480 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 16.820 -11.014 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 18.061 -20.610 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 13.337 -16.940 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 16.004 -12.320 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 17.338 -19.250 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 14.651 -6.935 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 17.875 -25.941 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 9.336 -5.390 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 26.674 -16.940 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 12.003 -10.010 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 21.339 -16.940 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 19.268 -7.096 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 20.230 -24.689 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 12.003 -14.630 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 17.338 -14.630 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 20.714 -9.815 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 21.862 -22.077 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 19.082 -12.428 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 20.416 -19.358 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 14.671 -10.010 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 20.178 -18.800 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 17.536 -13.699 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 14.671 -19.250 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 12.003 -16.170 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 13.337 -18.480 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 17.543 -12.266 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 16.615 -20.610 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 16.097 -9.654 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 17.245 -21.916 0.000 0.00 0.00 O+0 CONECT 1 7 15 CONECT 2 8 15 CONECT 3 9 16 CONECT 4 10 16 CONECT 5 11 15 CONECT 6 12 16 CONECT 7 1 17 CONECT 8 2 17 CONECT 9 3 18 CONECT 10 4 18 CONECT 11 5 19 CONECT 12 6 20 CONECT 13 21 45 CONECT 14 22 46 CONECT 15 1 2 5 CONECT 16 3 4 6 CONECT 17 7 8 47 CONECT 18 9 10 48 CONECT 19 11 23 49 CONECT 20 12 24 50 CONECT 21 13 28 67 CONECT 22 14 29 68 CONECT 23 19 30 36 CONECT 24 20 31 37 CONECT 25 26 27 42 CONECT 26 25 30 38 CONECT 27 25 31 39 CONECT 28 21 32 51 CONECT 29 22 33 52 CONECT 30 23 26 53 CONECT 31 24 27 54 CONECT 32 28 34 55 CONECT 33 29 35 56 CONECT 34 32 40 57 CONECT 35 33 41 58 CONECT 36 23 43 59 CONECT 37 24 44 60 CONECT 38 26 43 61 CONECT 39 27 44 62 CONECT 40 34 43 67 CONECT 41 35 44 68 CONECT 42 25 63 64 CONECT 43 36 38 40 65 CONECT 44 37 39 41 66 CONECT 45 13 CONECT 46 14 CONECT 47 17 CONECT 48 18 CONECT 49 19 CONECT 50 20 CONECT 51 28 CONECT 52 29 CONECT 53 30 CONECT 54 31 CONECT 55 32 CONECT 56 33 CONECT 57 34 CONECT 58 35 CONECT 59 36 CONECT 60 37 CONECT 61 38 CONECT 62 39 CONECT 63 42 CONECT 64 42 CONECT 65 43 CONECT 66 44 CONECT 67 21 40 CONECT 68 22 41 MASTER 0 0 0 0 0 0 0 0 68 0 146 0 END SMILES for NP0338357 (ITBPOPSLMGJTQH-CBIKUMSCSA-N)OCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(C(C(O)=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(=O)C(C(=O)\C=C/C3=CC=C(O)C=C3)=C2O)C(=O)C(C(=O)\C=C/C2=CC=C(O)C=C2)=C1O INCHI for NP0338357 (ITBPOPSLMGJTQH-CBIKUMSCSA-N)InChI=1/C44H44O24/c45-13-21-28(51)32(55)34(57)40(67-21)43(65)36(59)23(19(49)11-5-15-1-7-17(47)8-2-15)30(53)26(38(43)61)25(42(63)64)27-31(54)24(20(50)12-6-16-3-9-18(48)10-4-16)37(60)44(66,39(27)62)41-35(58)33(56)29(52)22(14-46)68-41/h1-12,21-22,25,28-29,32-35,40-41,45-48,51-53,55-58,60-62,65-66H,13-14H2,(H,63,64)/b11-5-,12-6- 3D Structure for NP0338357 (ITBPOPSLMGJTQH-CBIKUMSCSA-N) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C44H44O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 956.8120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 956.22225 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-{2,3,6-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}-2-{2,3,4-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | {2,3,6-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}({2,3,4-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl})acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(C(C(O)=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(=O)C(C(=O)\C=C/C3=CC=C(O)C=C3)=C2O)C(=O)C(C(=O)\C=C/C2=CC=C(O)C=C2)=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C44H44O24/c45-13-21-28(51)32(55)34(57)40(67-21)43(65)36(59)23(19(49)11-5-15-1-7-17(47)8-2-15)30(53)26(38(43)61)25(42(63)64)27-31(54)24(20(50)12-6-16-3-9-18(48)10-4-16)37(60)44(66,39(27)62)41-35(58)33(56)29(52)22(14-46)68-41/h1-12,21-22,25,28-29,32-35,40-41,45-48,51-53,55-58,60-62,65-66H,13-14H2,(H,63,64)/b11-5-,12-6- | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ITBPOPSLMGJTQH-CBIKUMSCNA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
