Showing NP-Card for Beta-D-Galactosylvalidoxylamine A (NP0003803)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:57:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003803 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Beta-D-Galactosylvalidoxylamine A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Beta-D-Galactosylvalidoxylamine A is found in Streptomyces hygroscopicus and Streptomyces hygroscopicus subsp. limoneus No. T-7545. Based on a literature review very few articles have been published on 2-{[2,3-dihydroxy-6-(hydroxymethyl)-4-{[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0003803 (Beta-D-Galactosylvalidoxylamine A)
Mrv1652306242117503D
69 71 0 0 0 0 999 V2000
-7.2875 -2.2993 0.6960 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9015 -2.5302 0.5941 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2953 -1.2780 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3839 -0.6322 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7660 0.6322 0.2732 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5791 0.3340 -0.5173 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.5463 -0.3064 0.2746 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9789 0.5038 1.3672 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4950 0.7985 1.3394 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7421 2.1318 0.6437 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0565 3.1500 1.3569 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3613 -0.3149 0.8068 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1177 0.0406 -0.2758 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4667 -0.1308 -0.1998 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9799 1.2100 -0.2554 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3133 1.2746 0.0521 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5587 1.2148 1.5575 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9318 1.2926 1.7452 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1907 0.3427 -0.7186 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4221 0.2471 -0.0827 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5959 -1.0118 -0.8918 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3106 -1.7566 -1.8206 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1402 -0.8106 -1.3590 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6841 -2.0700 -1.6603 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5138 -1.5085 0.3912 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2470 -2.5848 0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5488 -1.0561 -0.5780 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0723 -0.3356 -1.6382 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7352 1.4983 -0.4681 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3304 2.3591 0.4823 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8239 0.7801 -1.1868 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8828 1.2176 -2.5209 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6849 -0.7107 -1.2364 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8061 -1.0915 -2.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4058 -1.6087 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7040 -3.3834 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5322 -2.7158 1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0972 -1.0414 1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4153 1.1684 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2717 1.2281 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1221 -1.1560 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2851 0.1340 2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4675 1.5251 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8013 0.9593 2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8008 2.4514 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4752 2.1289 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4501 3.2308 2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0598 -0.7051 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8460 -0.6045 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6288 2.3218 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1107 0.3252 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1269 2.1686 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2413 2.2018 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3558 0.7994 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0073 0.9465 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5173 -1.5066 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8845 -2.4010 -1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1303 -0.1764 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8545 -2.6824 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0400 -1.8093 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8272 -3.4414 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0483 -1.9600 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4174 -0.6641 -2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1920 2.1699 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8579 2.3234 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8287 1.0006 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7640 1.5782 -2.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6914 -1.1137 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4820 -0.2913 -2.7290 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
9 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
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
12 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
5 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
33 3 1 0 0 0 0
27 7 1 0 0 0 0
23 14 1 0 0 0 0
1 35 1 0 0 0 0
2 36 1 0 0 0 0
2 37 1 0 0 0 0
4 38 1 0 0 0 0
5 39 1 1 0 0 0
6 40 1 0 0 0 0
7 41 1 1 0 0 0
8 42 1 0 0 0 0
8 43 1 0 0 0 0
9 44 1 1 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
11 47 1 0 0 0 0
12 48 1 1 0 0 0
14 49 1 1 0 0 0
16 50 1 6 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 6 0 0 0
20 55 1 0 0 0 0
21 56 1 1 0 0 0
22 57 1 0 0 0 0
23 58 1 6 0 0 0
24 59 1 0 0 0 0
25 60 1 1 0 0 0
26 61 1 0 0 0 0
27 62 1 6 0 0 0
28 63 1 0 0 0 0
29 64 1 6 0 0 0
30 65 1 0 0 0 0
31 66 1 1 0 0 0
32 67 1 0 0 0 0
33 68 1 6 0 0 0
34 69 1 0 0 0 0
M END
3D MOL for NP0003803 (Beta-D-Galactosylvalidoxylamine A)
RDKit 3D
69 71 0 0 0 0 0 0 0 0999 V2000
-7.2875 -2.2993 0.6960 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9015 -2.5302 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2953 -1.2780 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3839 -0.6322 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7660 0.6322 0.2732 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5791 0.3340 -0.5173 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5463 -0.3064 0.2746 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9789 0.5038 1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4950 0.7985 1.3394 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7421 2.1318 0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0565 3.1500 1.3569 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3613 -0.3149 0.8068 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1177 0.0406 -0.2758 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4667 -0.1308 -0.1998 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9799 1.2100 -0.2554 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3133 1.2746 0.0521 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5587 1.2148 1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9318 1.2926 1.7452 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1907 0.3427 -0.7186 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4221 0.2471 -0.0827 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5959 -1.0118 -0.8918 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3106 -1.7566 -1.8206 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1402 -0.8106 -1.3590 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6841 -2.0700 -1.6603 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5138 -1.5085 0.3912 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2470 -2.5848 0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5488 -1.0561 -0.5780 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0723 -0.3356 -1.6382 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7352 1.4983 -0.4681 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3304 2.3591 0.4823 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8239 0.7801 -1.1868 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8828 1.2176 -2.5209 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6849 -0.7107 -1.2364 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8061 -1.0915 -2.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4058 -1.6087 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7040 -3.3834 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5322 -2.7158 1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0972 -1.0414 1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4153 1.1684 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2717 1.2281 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1221 -1.1560 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2851 0.1340 2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4675 1.5251 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8013 0.9593 2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8008 2.4514 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4752 2.1289 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4501 3.2308 2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0598 -0.7051 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8460 -0.6045 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6288 2.3218 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1107 0.3252 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1269 2.1686 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2413 2.2018 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3558 0.7994 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0073 0.9465 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5173 -1.5066 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8845 -2.4010 -1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1303 -0.1764 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8545 -2.6824 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0400 -1.8093 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8272 -3.4414 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0483 -1.9600 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4174 -0.6641 -2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1920 2.1699 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8579 2.3234 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8287 1.0006 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7640 1.5782 -2.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6914 -1.1137 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4820 -0.2913 -2.7290 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
9 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
16 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
12 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
5 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
33 3 1 0
27 7 1 0
23 14 1 0
1 35 1 0
2 36 1 0
2 37 1 0
4 38 1 0
5 39 1 1
6 40 1 0
7 41 1 1
8 42 1 0
8 43 1 0
9 44 1 1
10 45 1 0
10 46 1 0
11 47 1 0
12 48 1 1
14 49 1 1
16 50 1 6
17 51 1 0
17 52 1 0
18 53 1 0
19 54 1 6
20 55 1 0
21 56 1 1
22 57 1 0
23 58 1 6
24 59 1 0
25 60 1 1
26 61 1 0
27 62 1 6
28 63 1 0
29 64 1 6
30 65 1 0
31 66 1 1
32 67 1 0
33 68 1 6
34 69 1 0
M END
3D SDF for NP0003803 (Beta-D-Galactosylvalidoxylamine A)
Mrv1652306242117503D
69 71 0 0 0 0 999 V2000
-7.2875 -2.2993 0.6960 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9015 -2.5302 0.5941 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2953 -1.2780 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3839 -0.6322 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7660 0.6322 0.2732 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5791 0.3340 -0.5173 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.5463 -0.3064 0.2746 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9789 0.5038 1.3672 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4950 0.7985 1.3394 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7421 2.1318 0.6437 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0565 3.1500 1.3569 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3613 -0.3149 0.8068 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1177 0.0406 -0.2758 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4667 -0.1308 -0.1998 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9799 1.2100 -0.2554 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3133 1.2746 0.0521 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5587 1.2148 1.5575 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9318 1.2926 1.7452 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1907 0.3427 -0.7186 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4221 0.2471 -0.0827 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5959 -1.0118 -0.8918 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3106 -1.7566 -1.8206 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1402 -0.8106 -1.3590 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6841 -2.0700 -1.6603 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5138 -1.5085 0.3912 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2470 -2.5848 0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5488 -1.0561 -0.5780 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0723 -0.3356 -1.6382 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7352 1.4983 -0.4681 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3304 2.3591 0.4823 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8239 0.7801 -1.1868 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8828 1.2176 -2.5209 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6849 -0.7107 -1.2364 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8061 -1.0915 -2.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4058 -1.6087 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7040 -3.3834 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5322 -2.7158 1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0972 -1.0414 1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4153 1.1684 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2717 1.2281 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1221 -1.1560 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2851 0.1340 2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4675 1.5251 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8013 0.9593 2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8008 2.4514 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4752 2.1289 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4501 3.2308 2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0598 -0.7051 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8460 -0.6045 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6288 2.3218 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1107 0.3252 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1269 2.1686 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2413 2.2018 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3558 0.7994 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0073 0.9465 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5173 -1.5066 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8845 -2.4010 -1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1303 -0.1764 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8545 -2.6824 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0400 -1.8093 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8272 -3.4414 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0483 -1.9600 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4174 -0.6641 -2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1920 2.1699 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8579 2.3234 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8287 1.0006 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7640 1.5782 -2.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6914 -1.1137 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4820 -0.2913 -2.7290 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
9 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
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
12 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
5 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
33 3 1 0 0 0 0
27 7 1 0 0 0 0
23 14 1 0 0 0 0
1 35 1 0 0 0 0
2 36 1 0 0 0 0
2 37 1 0 0 0 0
4 38 1 0 0 0 0
5 39 1 1 0 0 0
6 40 1 0 0 0 0
7 41 1 1 0 0 0
8 42 1 0 0 0 0
8 43 1 0 0 0 0
9 44 1 1 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
11 47 1 0 0 0 0
12 48 1 1 0 0 0
14 49 1 1 0 0 0
16 50 1 6 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 6 0 0 0
20 55 1 0 0 0 0
21 56 1 1 0 0 0
22 57 1 0 0 0 0
23 58 1 6 0 0 0
24 59 1 0 0 0 0
25 60 1 1 0 0 0
26 61 1 0 0 0 0
27 62 1 6 0 0 0
28 63 1 0 0 0 0
29 64 1 6 0 0 0
30 65 1 0 0 0 0
31 66 1 1 0 0 0
32 67 1 0 0 0 0
33 68 1 6 0 0 0
34 69 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003803
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])C1=C([H])[C@@]([H])(N([H])[C@]2([H])C([H])([H])[C@]([H])(C([H])([H])O[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8-,9-,10+,11+,12+,13-,14-,15+,16+,17-,18-,19+,20+/m1/s1
> <INCHI_KEY>
JARYYMUOCXVXNK-UHFFFAOYSA-N
> <FORMULA>
C20H35NO13
> <MOLECULAR_WEIGHT>
497.494
> <EXACT_MASS>
497.210840191
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
69
> <JCHEM_AVERAGE_POLARIZABILITY>
48.189123589297346
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S,5S,6S)-2-{[(1S,2R,3R,4R,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-{[(1R,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-2.76
> <JCHEM_LOGP>
-6.932260380999999
> <ALOGPS_LOGS>
-0.66
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
12.659503802525698
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.081263564814899
> <JCHEM_PKA_STRONGEST_BASIC>
7.410689881365972
> <JCHEM_POLAR_SURFACE_AREA>
253.01999999999995
> <JCHEM_REFRACTIVITY>
110.47090000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.08e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6S)-2-{[(1S,2R,3R,4R,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-{[(1R,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003803 (Beta-D-Galactosylvalidoxylamine A)
RDKit 3D
69 71 0 0 0 0 0 0 0 0999 V2000
-7.2875 -2.2993 0.6960 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9015 -2.5302 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2953 -1.2780 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3839 -0.6322 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7660 0.6322 0.2732 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5791 0.3340 -0.5173 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5463 -0.3064 0.2746 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9789 0.5038 1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4950 0.7985 1.3394 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7421 2.1318 0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0565 3.1500 1.3569 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3613 -0.3149 0.8068 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1177 0.0406 -0.2758 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4667 -0.1308 -0.1998 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9799 1.2100 -0.2554 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3133 1.2746 0.0521 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5587 1.2148 1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9318 1.2926 1.7452 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1907 0.3427 -0.7186 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4221 0.2471 -0.0827 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5959 -1.0118 -0.8918 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3106 -1.7566 -1.8206 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1402 -0.8106 -1.3590 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6841 -2.0700 -1.6603 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5138 -1.5085 0.3912 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2470 -2.5848 0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5488 -1.0561 -0.5780 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0723 -0.3356 -1.6382 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7352 1.4983 -0.4681 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3304 2.3591 0.4823 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8239 0.7801 -1.1868 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8828 1.2176 -2.5209 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6849 -0.7107 -1.2364 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8061 -1.0915 -2.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4058 -1.6087 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7040 -3.3834 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5322 -2.7158 1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0972 -1.0414 1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4153 1.1684 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2717 1.2281 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1221 -1.1560 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2851 0.1340 2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4675 1.5251 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8013 0.9593 2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8008 2.4514 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4752 2.1289 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4501 3.2308 2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0598 -0.7051 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8460 -0.6045 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6288 2.3218 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1107 0.3252 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1269 2.1686 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2413 2.2018 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3558 0.7994 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0073 0.9465 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5173 -1.5066 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8845 -2.4010 -1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1303 -0.1764 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8545 -2.6824 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0400 -1.8093 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8272 -3.4414 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0483 -1.9600 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4174 -0.6641 -2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1920 2.1699 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8579 2.3234 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8287 1.0006 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7640 1.5782 -2.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6914 -1.1137 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4820 -0.2913 -2.7290 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
9 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
16 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
12 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
5 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
33 3 1 0
27 7 1 0
23 14 1 0
1 35 1 0
2 36 1 0
2 37 1 0
4 38 1 0
5 39 1 1
6 40 1 0
7 41 1 1
8 42 1 0
8 43 1 0
9 44 1 1
10 45 1 0
10 46 1 0
11 47 1 0
12 48 1 1
14 49 1 1
16 50 1 6
17 51 1 0
17 52 1 0
18 53 1 0
19 54 1 6
20 55 1 0
21 56 1 1
22 57 1 0
23 58 1 6
24 59 1 0
25 60 1 1
26 61 1 0
27 62 1 6
28 63 1 0
29 64 1 6
30 65 1 0
31 66 1 1
32 67 1 0
33 68 1 6
34 69 1 0
M END
PDB for NP0003803 (Beta-D-Galactosylvalidoxylamine A)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 O UNK 0 -7.287 -2.299 0.696 0.00 0.00 O+0 HETATM 2 C UNK 0 -5.902 -2.530 0.594 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.295 -1.278 0.077 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.384 -0.632 0.786 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.766 0.632 0.273 0.00 0.00 C+0 HETATM 6 N UNK 0 -2.579 0.334 -0.517 0.00 0.00 N+0 HETATM 7 C UNK 0 -1.546 -0.306 0.275 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.979 0.504 1.367 0.00 0.00 C+0 HETATM 9 C UNK 0 0.495 0.799 1.339 0.00 0.00 C+0 HETATM 10 C UNK 0 0.742 2.132 0.644 0.00 0.00 C+0 HETATM 11 O UNK 0 0.057 3.150 1.357 0.00 0.00 O+0 HETATM 12 C UNK 0 1.361 -0.315 0.807 0.00 0.00 C+0 HETATM 13 O UNK 0 2.118 0.041 -0.276 0.00 0.00 O+0 HETATM 14 C UNK 0 3.467 -0.131 -0.200 0.00 0.00 C+0 HETATM 15 O UNK 0 3.980 1.210 -0.255 0.00 0.00 O+0 HETATM 16 C UNK 0 5.313 1.275 0.052 0.00 0.00 C+0 HETATM 17 C UNK 0 5.559 1.215 1.558 0.00 0.00 C+0 HETATM 18 O UNK 0 6.932 1.293 1.745 0.00 0.00 O+0 HETATM 19 C UNK 0 6.191 0.343 -0.719 0.00 0.00 C+0 HETATM 20 O UNK 0 7.422 0.247 -0.083 0.00 0.00 O+0 HETATM 21 C UNK 0 5.596 -1.012 -0.892 0.00 0.00 C+0 HETATM 22 O UNK 0 6.311 -1.757 -1.821 0.00 0.00 O+0 HETATM 23 C UNK 0 4.140 -0.811 -1.359 0.00 0.00 C+0 HETATM 24 O UNK 0 3.684 -2.070 -1.660 0.00 0.00 O+0 HETATM 25 C UNK 0 0.514 -1.508 0.391 0.00 0.00 C+0 HETATM 26 O UNK 0 1.247 -2.585 0.012 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.549 -1.056 -0.578 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.072 -0.336 -1.638 0.00 0.00 O+0 HETATM 29 C UNK 0 -4.735 1.498 -0.468 0.00 0.00 C+0 HETATM 30 O UNK 0 -5.330 2.359 0.482 0.00 0.00 O+0 HETATM 31 C UNK 0 -5.824 0.780 -1.187 0.00 0.00 C+0 HETATM 32 O UNK 0 -5.883 1.218 -2.521 0.00 0.00 O+0 HETATM 33 C UNK 0 -5.685 -0.711 -1.236 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.806 -1.091 -2.248 0.00 0.00 O+0 HETATM 35 H UNK 0 -7.406 -1.609 1.397 0.00 0.00 H+0 HETATM 36 H UNK 0 -5.704 -3.383 -0.092 0.00 0.00 H+0 HETATM 37 H UNK 0 -5.532 -2.716 1.613 0.00 0.00 H+0 HETATM 38 H UNK 0 -4.097 -1.041 1.743 0.00 0.00 H+0 HETATM 39 H UNK 0 -3.415 1.168 1.181 0.00 0.00 H+0 HETATM 40 H UNK 0 -2.272 1.228 -0.946 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.122 -1.156 0.785 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.285 0.134 2.389 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.468 1.525 1.326 0.00 0.00 H+0 HETATM 44 H UNK 0 0.801 0.959 2.396 0.00 0.00 H+0 HETATM 45 H UNK 0 1.801 2.451 0.719 0.00 0.00 H+0 HETATM 46 H UNK 0 0.475 2.129 -0.413 0.00 0.00 H+0 HETATM 47 H UNK 0 0.450 3.231 2.262 0.00 0.00 H+0 HETATM 48 H UNK 0 2.060 -0.705 1.581 0.00 0.00 H+0 HETATM 49 H UNK 0 3.846 -0.605 0.730 0.00 0.00 H+0 HETATM 50 H UNK 0 5.629 2.322 -0.239 0.00 0.00 H+0 HETATM 51 H UNK 0 5.111 0.325 2.017 0.00 0.00 H+0 HETATM 52 H UNK 0 5.127 2.169 1.968 0.00 0.00 H+0 HETATM 53 H UNK 0 7.241 2.202 1.492 0.00 0.00 H+0 HETATM 54 H UNK 0 6.356 0.799 -1.728 0.00 0.00 H+0 HETATM 55 H UNK 0 8.007 0.947 -0.460 0.00 0.00 H+0 HETATM 56 H UNK 0 5.517 -1.507 0.096 0.00 0.00 H+0 HETATM 57 H UNK 0 6.885 -2.401 -1.298 0.00 0.00 H+0 HETATM 58 H UNK 0 4.130 -0.176 -2.276 0.00 0.00 H+0 HETATM 59 H UNK 0 3.854 -2.682 -0.931 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.040 -1.809 1.337 0.00 0.00 H+0 HETATM 61 H UNK 0 0.827 -3.441 0.340 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.048 -1.960 -0.972 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.417 -0.664 -2.524 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.192 2.170 -1.178 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.858 2.323 1.352 0.00 0.00 H+0 HETATM 66 H UNK 0 -6.829 1.001 -0.733 0.00 0.00 H+0 HETATM 67 H UNK 0 -6.764 1.578 -2.740 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.691 -1.114 -1.536 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.482 -0.291 -2.729 0.00 0.00 H+0 CONECT 1 2 35 CONECT 2 1 3 36 37 CONECT 3 2 4 33 CONECT 4 3 5 38 CONECT 5 4 6 29 39 CONECT 6 5 7 40 CONECT 7 6 8 27 41 CONECT 8 7 9 42 43 CONECT 9 8 10 12 44 CONECT 10 9 11 45 46 CONECT 11 10 47 CONECT 12 9 13 25 48 CONECT 13 12 14 CONECT 14 13 15 23 49 CONECT 15 14 16 CONECT 16 15 17 19 50 CONECT 17 16 18 51 52 CONECT 18 17 53 CONECT 19 16 20 21 54 CONECT 20 19 55 CONECT 21 19 22 23 56 CONECT 22 21 57 CONECT 23 21 24 14 58 CONECT 24 23 59 CONECT 25 12 26 27 60 CONECT 26 25 61 CONECT 27 25 28 7 62 CONECT 28 27 63 CONECT 29 5 30 31 64 CONECT 30 29 65 CONECT 31 29 32 33 66 CONECT 32 31 67 CONECT 33 31 34 3 68 CONECT 34 33 69 CONECT 35 1 CONECT 36 2 CONECT 37 2 CONECT 38 4 CONECT 39 5 CONECT 40 6 CONECT 41 7 CONECT 42 8 CONECT 43 8 CONECT 44 9 CONECT 45 10 CONECT 46 10 CONECT 47 11 CONECT 48 12 CONECT 49 14 CONECT 50 16 CONECT 51 17 CONECT 52 17 CONECT 53 18 CONECT 54 19 CONECT 55 20 CONECT 56 21 CONECT 57 22 CONECT 58 23 CONECT 59 24 CONECT 60 25 CONECT 61 26 CONECT 62 27 CONECT 63 28 CONECT 64 29 CONECT 65 30 CONECT 66 31 CONECT 67 32 CONECT 68 33 CONECT 69 34 MASTER 0 0 0 0 0 0 0 0 69 0 142 0 END SMILES for NP0003803 (Beta-D-Galactosylvalidoxylamine A)[H]OC([H])([H])C1=C([H])[C@@]([H])(N([H])[C@]2([H])C([H])([H])[C@]([H])(C([H])([H])O[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0003803 (Beta-D-Galactosylvalidoxylamine A)InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8-,9-,10+,11+,12+,13-,14-,15+,16+,17-,18-,19+,20+/m1/s1 3D Structure for NP0003803 (Beta-D-Galactosylvalidoxylamine A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C20H35NO13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 497.4940 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 497.21084 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4S,5S,6S)-2-{[(1S,2R,3R,4R,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-{[(1R,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4S,5S,6S)-2-{[(1S,2R,3R,4R,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-{[(1R,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OCC1CC(NC2C=C(CO)C(O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JARYYMUOCXVXNK-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA008641 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10469013 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 13313077 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
