Showing NP-Card for 3-O-(6-O-α-L-arabinopyranosyl)-β-D-glucopyranosyl-1,4-dimethoxyxanthone (NP0015156)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 00:17:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:19:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0015156 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-O-(6-O-α-L-arabinopyranosyl)-β-D-glucopyranosyl-1,4-dimethoxyxanthone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-O-(6-O-α-L-arabinopyranosyl)-β-D-glucopyranosyl-1,4-dimethoxyxanthone is found in Phomopsis. Based on a literature review very few articles have been published on 1,4-dimethoxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-9H-xanthen-9-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0015156 (3-O-(6-O-α-L-arabinopyranosyl)-β-D-glucopyranosyl-1,4-dimethoxyxanthone)
Mrv1652306242117163D
70 74 0 0 0 0 999 V2000
-3.0604 1.9213 -1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2852 0.5166 -1.8744 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8480 -0.2464 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5309 -0.7222 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7657 -0.4062 -1.8138 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5457 -0.6852 -2.1452 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3500 0.4544 -2.1693 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6871 0.1464 -2.2208 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4652 1.4391 -2.2915 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2482 2.2374 -1.1776 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6219 1.6962 0.0103 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4307 1.3773 0.6933 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7144 0.6570 1.8512 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3658 1.6232 2.8123 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6024 2.7946 2.8143 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7163 1.9690 2.2409 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3596 2.9514 3.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5408 2.5184 0.8461 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8065 2.5205 0.2595 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0498 -0.6755 -3.4390 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3645 -1.0961 -3.2870 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1172 -1.8596 -3.5857 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3984 -2.5077 -4.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6917 -1.3587 -3.4919 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2140 -2.4120 -3.6346 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1836 -1.4543 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0682 -1.7071 1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7150 -2.4515 2.5027 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4149 -2.9912 2.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3571 -1.2150 1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2474 -1.4756 2.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8557 -2.1450 3.3222 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5199 -0.9490 2.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4459 -1.1752 3.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7230 -0.6704 3.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0813 0.0676 2.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1379 0.2742 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8324 -0.2177 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9846 0.0167 0.1226 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7567 -0.4732 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9114 2.4143 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7987 2.2899 -2.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1353 2.1054 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9927 -1.3529 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9126 -0.4618 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9982 2.0068 -3.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5068 1.2899 -2.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0883 0.6837 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4406 -0.1632 1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7629 0.2971 2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4475 1.1965 3.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3180 3.0611 3.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3027 1.0357 2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9755 3.8251 2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1120 3.5355 0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3406 3.2385 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9809 -0.0514 -4.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0212 -0.5191 -3.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2898 -2.5676 -2.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7418 -2.2983 -5.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5447 -0.5899 -4.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4702 -2.4291 -4.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1775 -1.8496 0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3321 -3.6007 3.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2130 -3.7286 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3622 -2.2044 2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1456 -1.7583 4.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4715 -0.8308 3.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0958 0.4819 1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4365 0.8544 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 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
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
8 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
4 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
27 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 3 1 0 0 0 0
24 6 1 0 0 0 0
40 30 2 0 0 0 0
18 11 1 0 0 0 0
38 33 1 0 0 0 0
1 41 1 0 0 0 0
1 42 1 0 0 0 0
1 43 1 0 0 0 0
6 44 1 1 0 0 0
8 45 1 1 0 0 0
9 46 1 0 0 0 0
9 47 1 0 0 0 0
11 48 1 6 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 51 1 1 0 0 0
15 52 1 0 0 0 0
16 53 1 6 0 0 0
17 54 1 0 0 0 0
18 55 1 1 0 0 0
19 56 1 0 0 0 0
20 57 1 6 0 0 0
21 58 1 0 0 0 0
22 59 1 1 0 0 0
23 60 1 0 0 0 0
24 61 1 6 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
36 69 1 0 0 0 0
37 70 1 0 0 0 0
M END
3D MOL for NP0015156 (3-O-(6-O-α-L-arabinopyranosyl)-β-D-glucopyranosyl-1,4-dimethoxyxanthone)
RDKit 3D
70 74 0 0 0 0 0 0 0 0999 V2000
-3.0604 1.9213 -1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2852 0.5166 -1.8744 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8480 -0.2464 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5309 -0.7222 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7657 -0.4062 -1.8138 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5457 -0.6852 -2.1452 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3500 0.4544 -2.1693 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6871 0.1464 -2.2208 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4652 1.4391 -2.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2482 2.2374 -1.1776 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6219 1.6962 0.0103 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4307 1.3773 0.6933 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7144 0.6570 1.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3658 1.6232 2.8123 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6024 2.7946 2.8143 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7163 1.9690 2.2409 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3596 2.9514 3.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5408 2.5184 0.8461 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8065 2.5205 0.2595 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0498 -0.6755 -3.4390 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3645 -1.0961 -3.2870 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1172 -1.8596 -3.5857 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3984 -2.5077 -4.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6917 -1.3587 -3.4919 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2140 -2.4120 -3.6346 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1836 -1.4543 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0682 -1.7071 1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7150 -2.4515 2.5027 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4149 -2.9912 2.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3571 -1.2150 1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2474 -1.4756 2.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8557 -2.1450 3.3222 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5199 -0.9490 2.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4459 -1.1752 3.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7230 -0.6704 3.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0813 0.0676 2.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1379 0.2742 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8324 -0.2177 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9846 0.0167 0.1226 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7567 -0.4732 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9114 2.4143 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7987 2.2899 -2.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1353 2.1054 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9927 -1.3529 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9126 -0.4618 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9982 2.0068 -3.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5068 1.2899 -2.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0883 0.6837 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4406 -0.1632 1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7629 0.2971 2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4475 1.1965 3.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3180 3.0611 3.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3027 1.0357 2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9755 3.8251 2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1120 3.5355 0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3406 3.2385 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9809 -0.0514 -4.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0212 -0.5191 -3.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2898 -2.5676 -2.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7418 -2.2983 -5.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5447 -0.5899 -4.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4702 -2.4291 -4.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1775 -1.8496 0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3321 -3.6007 3.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2130 -3.7286 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3622 -2.2044 2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1456 -1.7583 4.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4715 -0.8308 3.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0958 0.4819 1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4365 0.8544 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
8 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
4 26 1 0
26 27 2 0
27 28 1 0
28 29 1 0
27 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 2 0
38 39 1 0
39 40 1 0
40 3 1 0
24 6 1 0
40 30 2 0
18 11 1 0
38 33 1 0
1 41 1 0
1 42 1 0
1 43 1 0
6 44 1 1
8 45 1 1
9 46 1 0
9 47 1 0
11 48 1 6
13 49 1 0
13 50 1 0
14 51 1 1
15 52 1 0
16 53 1 6
17 54 1 0
18 55 1 1
19 56 1 0
20 57 1 6
21 58 1 0
22 59 1 1
23 60 1 0
24 61 1 6
25 62 1 0
26 63 1 0
29 64 1 0
29 65 1 0
29 66 1 0
34 67 1 0
35 68 1 0
36 69 1 0
37 70 1 0
M END
3D SDF for NP0015156 (3-O-(6-O-α-L-arabinopyranosyl)-β-D-glucopyranosyl-1,4-dimethoxyxanthone)
Mrv1652306242117163D
70 74 0 0 0 0 999 V2000
-3.0604 1.9213 -1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2852 0.5166 -1.8744 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8480 -0.2464 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5309 -0.7222 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7657 -0.4062 -1.8138 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5457 -0.6852 -2.1452 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3500 0.4544 -2.1693 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6871 0.1464 -2.2208 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4652 1.4391 -2.2915 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2482 2.2374 -1.1776 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6219 1.6962 0.0103 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4307 1.3773 0.6933 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7144 0.6570 1.8512 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3658 1.6232 2.8123 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6024 2.7946 2.8143 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7163 1.9690 2.2409 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3596 2.9514 3.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5408 2.5184 0.8461 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8065 2.5205 0.2595 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0498 -0.6755 -3.4390 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3645 -1.0961 -3.2870 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1172 -1.8596 -3.5857 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3984 -2.5077 -4.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6917 -1.3587 -3.4919 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2140 -2.4120 -3.6346 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1836 -1.4543 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0682 -1.7071 1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7150 -2.4515 2.5027 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4149 -2.9912 2.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3571 -1.2150 1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2474 -1.4756 2.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8557 -2.1450 3.3222 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5199 -0.9490 2.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4459 -1.1752 3.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7230 -0.6704 3.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0813 0.0676 2.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1379 0.2742 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8324 -0.2177 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9846 0.0167 0.1226 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7567 -0.4732 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9114 2.4143 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7987 2.2899 -2.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1353 2.1054 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9927 -1.3529 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9126 -0.4618 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9982 2.0068 -3.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5068 1.2899 -2.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0883 0.6837 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4406 -0.1632 1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7629 0.2971 2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4475 1.1965 3.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3180 3.0611 3.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3027 1.0357 2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9755 3.8251 2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1120 3.5355 0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3406 3.2385 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9809 -0.0514 -4.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0212 -0.5191 -3.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2898 -2.5676 -2.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7418 -2.2983 -5.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5447 -0.5899 -4.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4702 -2.4291 -4.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1775 -1.8496 0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3321 -3.6007 3.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2130 -3.7286 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3622 -2.2044 2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1456 -1.7583 4.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4715 -0.8308 3.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0958 0.4819 1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4365 0.8544 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 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
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
8 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
4 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
27 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 3 1 0 0 0 0
24 6 1 0 0 0 0
40 30 2 0 0 0 0
18 11 1 0 0 0 0
38 33 1 0 0 0 0
1 41 1 0 0 0 0
1 42 1 0 0 0 0
1 43 1 0 0 0 0
6 44 1 1 0 0 0
8 45 1 1 0 0 0
9 46 1 0 0 0 0
9 47 1 0 0 0 0
11 48 1 6 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 51 1 1 0 0 0
15 52 1 0 0 0 0
16 53 1 6 0 0 0
17 54 1 0 0 0 0
18 55 1 1 0 0 0
19 56 1 0 0 0 0
20 57 1 6 0 0 0
21 58 1 0 0 0 0
22 59 1 1 0 0 0
23 60 1 0 0 0 0
24 61 1 6 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
36 69 1 0 0 0 0
37 70 1 0 0 0 0
M END
> <DATABASE_ID>
NP0015156
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])C([H])([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC3=C(OC([H])([H])[H])C4=C(C(=O)C5=C([H])C([H])=C([H])C([H])=C5O4)C(OC([H])([H])[H])=C3[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C26H30O14/c1-34-13-7-14(23(35-2)24-16(13)17(28)10-5-3-4-6-12(10)38-24)39-26-22(33)20(31)19(30)15(40-26)9-37-25-21(32)18(29)11(27)8-36-25/h3-7,11,15,18-22,25-27,29-33H,8-9H2,1-2H3/t11-,15+,18-,19+,20-,21+,22+,25-,26+/m0/s1
> <INCHI_KEY>
TXFBBBDTBBYKLF-TZBSBYBASA-N
> <FORMULA>
C26H30O14
> <MOLECULAR_WEIGHT>
566.512
> <EXACT_MASS>
566.163555646
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
70
> <JCHEM_AVERAGE_POLARIZABILITY>
55.522189346796594
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,4-dimethoxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-9H-xanthen-9-one
> <ALOGPS_LOGP>
-0.18
> <JCHEM_LOGP>
-1.0678364296666665
> <ALOGPS_LOGS>
-2.37
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.45708867521724
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.922547901183286
> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756
> <JCHEM_POLAR_SURFACE_AREA>
203.05999999999997
> <JCHEM_REFRACTIVITY>
130.31879999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.44e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,4-dimethoxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}xanthen-9-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0015156 (3-O-(6-O-α-L-arabinopyranosyl)-β-D-glucopyranosyl-1,4-dimethoxyxanthone)
RDKit 3D
70 74 0 0 0 0 0 0 0 0999 V2000
-3.0604 1.9213 -1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2852 0.5166 -1.8744 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8480 -0.2464 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5309 -0.7222 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7657 -0.4062 -1.8138 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5457 -0.6852 -2.1452 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3500 0.4544 -2.1693 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6871 0.1464 -2.2208 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4652 1.4391 -2.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2482 2.2374 -1.1776 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6219 1.6962 0.0103 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4307 1.3773 0.6933 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7144 0.6570 1.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3658 1.6232 2.8123 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6024 2.7946 2.8143 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7163 1.9690 2.2409 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3596 2.9514 3.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5408 2.5184 0.8461 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8065 2.5205 0.2595 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0498 -0.6755 -3.4390 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3645 -1.0961 -3.2870 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1172 -1.8596 -3.5857 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3984 -2.5077 -4.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6917 -1.3587 -3.4919 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2140 -2.4120 -3.6346 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1836 -1.4543 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0682 -1.7071 1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7150 -2.4515 2.5027 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4149 -2.9912 2.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3571 -1.2150 1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2474 -1.4756 2.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8557 -2.1450 3.3222 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5199 -0.9490 2.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4459 -1.1752 3.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7230 -0.6704 3.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0813 0.0676 2.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1379 0.2742 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8324 -0.2177 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9846 0.0167 0.1226 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7567 -0.4732 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9114 2.4143 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7987 2.2899 -2.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1353 2.1054 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9927 -1.3529 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9126 -0.4618 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9982 2.0068 -3.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5068 1.2899 -2.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0883 0.6837 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4406 -0.1632 1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7629 0.2971 2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4475 1.1965 3.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3180 3.0611 3.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3027 1.0357 2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9755 3.8251 2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1120 3.5355 0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3406 3.2385 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9809 -0.0514 -4.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0212 -0.5191 -3.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2898 -2.5676 -2.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7418 -2.2983 -5.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5447 -0.5899 -4.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4702 -2.4291 -4.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1775 -1.8496 0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3321 -3.6007 3.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2130 -3.7286 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3622 -2.2044 2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1456 -1.7583 4.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4715 -0.8308 3.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0958 0.4819 1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4365 0.8544 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
8 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
4 26 1 0
26 27 2 0
27 28 1 0
28 29 1 0
27 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 2 0
38 39 1 0
39 40 1 0
40 3 1 0
24 6 1 0
40 30 2 0
18 11 1 0
38 33 1 0
1 41 1 0
1 42 1 0
1 43 1 0
6 44 1 1
8 45 1 1
9 46 1 0
9 47 1 0
11 48 1 6
13 49 1 0
13 50 1 0
14 51 1 1
15 52 1 0
16 53 1 6
17 54 1 0
18 55 1 1
19 56 1 0
20 57 1 6
21 58 1 0
22 59 1 1
23 60 1 0
24 61 1 6
25 62 1 0
26 63 1 0
29 64 1 0
29 65 1 0
29 66 1 0
34 67 1 0
35 68 1 0
36 69 1 0
37 70 1 0
M END
PDB for NP0015156 (3-O-(6-O-α-L-arabinopyranosyl)-β-D-glucopyranosyl-1,4-dimethoxyxanthone)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 -3.060 1.921 -1.711 0.00 0.00 C+0 HETATM 2 O UNK 0 -3.285 0.517 -1.874 0.00 0.00 O+0 HETATM 3 C UNK 0 -2.848 -0.246 -0.771 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.531 -0.722 -0.751 0.00 0.00 C+0 HETATM 5 O UNK 0 -0.766 -0.406 -1.814 0.00 0.00 O+0 HETATM 6 C UNK 0 0.546 -0.685 -2.145 0.00 0.00 C+0 HETATM 7 O UNK 0 1.350 0.454 -2.169 0.00 0.00 O+0 HETATM 8 C UNK 0 2.687 0.146 -2.221 0.00 0.00 C+0 HETATM 9 C UNK 0 3.465 1.439 -2.292 0.00 0.00 C+0 HETATM 10 O UNK 0 3.248 2.237 -1.178 0.00 0.00 O+0 HETATM 11 C UNK 0 3.622 1.696 0.010 0.00 0.00 C+0 HETATM 12 O UNK 0 2.431 1.377 0.693 0.00 0.00 O+0 HETATM 13 C UNK 0 2.714 0.657 1.851 0.00 0.00 C+0 HETATM 14 C UNK 0 3.366 1.623 2.812 0.00 0.00 C+0 HETATM 15 O UNK 0 2.602 2.795 2.814 0.00 0.00 O+0 HETATM 16 C UNK 0 4.716 1.969 2.241 0.00 0.00 C+0 HETATM 17 O UNK 0 5.360 2.951 3.002 0.00 0.00 O+0 HETATM 18 C UNK 0 4.541 2.518 0.846 0.00 0.00 C+0 HETATM 19 O UNK 0 5.806 2.521 0.260 0.00 0.00 O+0 HETATM 20 C UNK 0 3.050 -0.676 -3.439 0.00 0.00 C+0 HETATM 21 O UNK 0 4.364 -1.096 -3.287 0.00 0.00 O+0 HETATM 22 C UNK 0 2.117 -1.860 -3.586 0.00 0.00 C+0 HETATM 23 O UNK 0 2.398 -2.508 -4.776 0.00 0.00 O+0 HETATM 24 C UNK 0 0.692 -1.359 -3.492 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.214 -2.412 -3.635 0.00 0.00 O+0 HETATM 26 C UNK 0 -1.184 -1.454 0.355 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.068 -1.707 1.380 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.715 -2.451 2.503 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.415 -2.991 2.641 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.357 -1.215 1.313 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.247 -1.476 2.356 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.856 -2.145 3.322 0.00 0.00 O+0 HETATM 33 C UNK 0 -5.520 -0.949 2.217 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.446 -1.175 3.218 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.723 -0.670 3.118 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.081 0.068 2.008 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.138 0.274 1.032 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.832 -0.218 1.092 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.985 0.017 0.123 0.00 0.00 O+0 HETATM 40 C UNK 0 -3.757 -0.473 0.223 0.00 0.00 C+0 HETATM 41 H UNK 0 -3.911 2.414 -1.254 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.799 2.290 -2.741 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.135 2.105 -1.103 0.00 0.00 H+0 HETATM 44 H UNK 0 0.993 -1.353 -1.386 0.00 0.00 H+0 HETATM 45 H UNK 0 2.913 -0.462 -1.324 0.00 0.00 H+0 HETATM 46 H UNK 0 2.998 2.007 -3.149 0.00 0.00 H+0 HETATM 47 H UNK 0 4.507 1.290 -2.574 0.00 0.00 H+0 HETATM 48 H UNK 0 4.088 0.684 -0.165 0.00 0.00 H+0 HETATM 49 H UNK 0 3.441 -0.163 1.625 0.00 0.00 H+0 HETATM 50 H UNK 0 1.763 0.297 2.260 0.00 0.00 H+0 HETATM 51 H UNK 0 3.447 1.196 3.833 0.00 0.00 H+0 HETATM 52 H UNK 0 2.318 3.061 3.720 0.00 0.00 H+0 HETATM 53 H UNK 0 5.303 1.036 2.174 0.00 0.00 H+0 HETATM 54 H UNK 0 4.976 3.825 2.702 0.00 0.00 H+0 HETATM 55 H UNK 0 4.112 3.535 0.953 0.00 0.00 H+0 HETATM 56 H UNK 0 6.341 3.239 0.717 0.00 0.00 H+0 HETATM 57 H UNK 0 2.981 -0.051 -4.343 0.00 0.00 H+0 HETATM 58 H UNK 0 5.021 -0.519 -3.724 0.00 0.00 H+0 HETATM 59 H UNK 0 2.290 -2.568 -2.724 0.00 0.00 H+0 HETATM 60 H UNK 0 1.742 -2.298 -5.490 0.00 0.00 H+0 HETATM 61 H UNK 0 0.545 -0.590 -4.278 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.470 -2.429 -4.595 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.178 -1.850 0.435 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.332 -3.601 3.574 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.213 -3.729 1.817 0.00 0.00 H+0 HETATM 66 H UNK 0 0.362 -2.204 2.709 0.00 0.00 H+0 HETATM 67 H UNK 0 -6.146 -1.758 4.084 0.00 0.00 H+0 HETATM 68 H UNK 0 -8.472 -0.831 3.879 0.00 0.00 H+0 HETATM 69 H UNK 0 -9.096 0.482 1.904 0.00 0.00 H+0 HETATM 70 H UNK 0 -7.436 0.854 0.175 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 1 3 CONECT 3 2 4 40 CONECT 4 3 5 26 CONECT 5 4 6 CONECT 6 5 7 24 44 CONECT 7 6 8 CONECT 8 7 9 20 45 CONECT 9 8 10 46 47 CONECT 10 9 11 CONECT 11 10 12 18 48 CONECT 12 11 13 CONECT 13 12 14 49 50 CONECT 14 13 15 16 51 CONECT 15 14 52 CONECT 16 14 17 18 53 CONECT 17 16 54 CONECT 18 16 19 11 55 CONECT 19 18 56 CONECT 20 8 21 22 57 CONECT 21 20 58 CONECT 22 20 23 24 59 CONECT 23 22 60 CONECT 24 22 25 6 61 CONECT 25 24 62 CONECT 26 4 27 63 CONECT 27 26 28 30 CONECT 28 27 29 CONECT 29 28 64 65 66 CONECT 30 27 31 40 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 38 CONECT 34 33 35 67 CONECT 35 34 36 68 CONECT 36 35 37 69 CONECT 37 36 38 70 CONECT 38 37 39 33 CONECT 39 38 40 CONECT 40 39 3 30 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 6 CONECT 45 8 CONECT 46 9 CONECT 47 9 CONECT 48 11 CONECT 49 13 CONECT 50 13 CONECT 51 14 CONECT 52 15 CONECT 53 16 CONECT 54 17 CONECT 55 18 CONECT 56 19 CONECT 57 20 CONECT 58 21 CONECT 59 22 CONECT 60 23 CONECT 61 24 CONECT 62 25 CONECT 63 26 CONECT 64 29 CONECT 65 29 CONECT 66 29 CONECT 67 34 CONECT 68 35 CONECT 69 36 CONECT 70 37 MASTER 0 0 0 0 0 0 0 0 70 0 148 0 END 3D PDB for NP0015156 (3-O-(6-O-α-L-arabinopyranosyl)-β-D-glucopyranosyl-1,4-dimethoxyxanthone)SMILES for NP0015156 (3-O-(6-O-α-L-arabinopyranosyl)-β-D-glucopyranosyl-1,4-dimethoxyxanthone)[H]O[C@@]1([H])C([H])([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC3=C(OC([H])([H])[H])C4=C(C(=O)C5=C([H])C([H])=C([H])C([H])=C5O4)C(OC([H])([H])[H])=C3[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0015156 (3-O-(6-O-α-L-arabinopyranosyl)-β-D-glucopyranosyl-1,4-dimethoxyxanthone)InChI=1S/C26H30O14/c1-34-13-7-14(23(35-2)24-16(13)17(28)10-5-3-4-6-12(10)38-24)39-26-22(33)20(31)19(30)15(40-26)9-37-25-21(32)18(29)11(27)8-36-25/h3-7,11,15,18-22,25-27,29-33H,8-9H2,1-2H3/t11-,15+,18-,19+,20-,21+,22+,25-,26+/m0/s1 Structure for NP0015156 (3-O-(6-O-α-L-arabinopyranosyl)-β-D-glucopyranosyl-1,4-dimethoxyxanthone)3D Structure for NP0015156 (3-O-(6-O-α-L-arabinopyranosyl)-β-D-glucopyranosyl-1,4-dimethoxyxanthone) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C26H30O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 566.5120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 566.16356 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 1,4-dimethoxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-9H-xanthen-9-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 1,4-dimethoxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}xanthen-9-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C(OC)C2=C1C(=O)C1=CC=CC=C1O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C26H30O14/c1-34-13-7-14(23(35-2)24-16(13)17(28)10-5-3-4-6-12(10)38-24)39-26-22(33)20(31)19(30)15(40-26)9-37-25-21(32)18(29)11(27)8-36-25/h3-7,11,15,18-22,25-27,29-33H,8-9H2,1-2H3/t11-,15+,18-,19+,20-,21+,22+,25-,26+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TXFBBBDTBBYKLF-TZBSBYBASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA003720 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 29215597 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 71623281 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
