Showing NP-Card for Z-uenfoside (NP0033229)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:49:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:02:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0033229 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Z-uenfoside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Z-uenfoside is found in Pentas lanceolata. Z-uenfoside was first documented in 2007 (Schripsema, J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0033229 (Z-uenfoside)
Mrv1652306202101493D
67 71 0 0 0 0 999 V2000
-6.4106 -3.9131 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5652 -2.7908 -0.6342 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1196 -2.1663 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3843 -2.4974 1.6312 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2369 -1.0153 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1103 -0.5725 -1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3557 0.4934 -1.4982 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3843 0.9588 -0.5515 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0672 2.2960 -0.9434 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0753 2.3602 -1.9656 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0331 3.0611 -1.4117 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1279 3.1788 -2.3308 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2924 3.8284 -1.5765 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6120 3.0323 -0.4260 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6964 4.0066 -3.5464 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7457 4.0884 -4.5114 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5403 3.3685 -4.1910 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0079 4.2213 -5.2479 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6490 3.1383 -3.1612 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7206 2.4254 -3.7979 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9004 1.0222 0.8962 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5919 -0.3040 1.3010 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4658 -1.0692 1.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4730 -0.2516 2.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7663 1.1911 1.9464 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2861 1.8287 3.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2748 2.4741 3.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4018 3.0299 4.8561 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0600 2.4271 2.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2211 2.6050 3.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7381 2.9126 4.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 2.0407 5.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2105 2.3241 6.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8308 3.4810 7.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3800 3.7172 8.3530 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9209 4.3656 6.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3817 4.0831 5.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5588 2.0520 1.5704 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4052 1.3604 0.7912 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3107 -3.5997 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8686 -4.6801 0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7125 -4.3374 -1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6280 -0.9932 -1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5052 0.3045 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7622 1.3566 -2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4420 2.1702 -2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0175 4.8243 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1834 3.9012 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4196 3.4208 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4536 5.0327 -3.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3275 4.4644 -5.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2670 2.4230 -4.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8781 3.8537 -5.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0637 4.0997 -2.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3126 2.1208 -3.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6271 1.8420 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3471 -0.0929 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4970 -2.1288 2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5861 -0.5685 2.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9990 2.4752 2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9686 1.1306 4.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9233 1.6425 6.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9673 4.5142 8.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6163 5.2716 7.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6692 4.7791 4.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8692 2.9728 1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9395 2.0426 0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
21 22 1 0 0 0 0
29 38 1 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
12 15 1 0 0 0 0
15 17 1 0 0 0 0
17 19 1 0 0 0 0
25 38 1 0 0 0 0
17 18 1 0 0 0 0
25 26 1 1 0 0 0
12 13 1 0 0 0 0
27 28 2 0 0 0 0
22 23 1 0 0 0 0
29 30 2 0 0 0 0
23 24 2 0 0 0 0
30 31 1 0 0 0 0
24 25 1 0 0 0 0
31 32 2 0 0 0 0
25 21 1 0 0 0 0
32 33 1 0 0 0 0
26 27 1 0 0 0 0
33 34 2 0 0 0 0
22 57 1 1 0 0 0
34 36 1 0 0 0 0
27 29 1 0 0 0 0
36 37 2 0 0 0 0
37 31 1 0 0 0 0
21 56 1 6 0 0 0
34 35 1 0 0 0 0
22 5 1 0 0 0 0
13 14 1 0 0 0 0
8 9 1 0 0 0 0
5 3 1 0 0 0 0
21 8 1 0 0 0 0
3 2 1 0 0 0 0
10 9 1 0 0 0 0
3 4 2 0 0 0 0
10 11 1 0 0 0 0
2 1 1 0 0 0 0
8 7 1 0 0 0 0
19 20 1 0 0 0 0
7 6 1 0 0 0 0
15 16 1 0 0 0 0
6 5 2 0 0 0 0
38 39 1 0 0 0 0
38 66 1 6 0 0 0
8 44 1 1 0 0 0
6 43 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
10 45 1 6 0 0 0
12 46 1 6 0 0 0
15 50 1 1 0 0 0
17 52 1 6 0 0 0
19 54 1 1 0 0 0
18 53 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
30 60 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
36 64 1 0 0 0 0
37 65 1 0 0 0 0
35 63 1 0 0 0 0
14 49 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
1 42 1 0 0 0 0
20 55 1 0 0 0 0
16 51 1 0 0 0 0
39 67 1 0 0 0 0
M END
3D MOL for NP0033229 (Z-uenfoside)
RDKit 3D
67 71 0 0 0 0 0 0 0 0999 V2000
-6.4106 -3.9131 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5652 -2.7908 -0.6342 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1196 -2.1663 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3843 -2.4974 1.6312 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2369 -1.0153 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1103 -0.5725 -1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3557 0.4934 -1.4982 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3843 0.9588 -0.5515 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0672 2.2960 -0.9434 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0753 2.3602 -1.9656 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0331 3.0611 -1.4117 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1279 3.1788 -2.3308 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2924 3.8284 -1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6120 3.0323 -0.4260 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6964 4.0066 -3.5464 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7457 4.0884 -4.5114 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5403 3.3685 -4.1910 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0079 4.2213 -5.2479 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6490 3.1383 -3.1612 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7206 2.4254 -3.7979 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9004 1.0222 0.8962 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5919 -0.3040 1.3010 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4658 -1.0692 1.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4730 -0.2516 2.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7663 1.1911 1.9464 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2861 1.8287 3.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2748 2.4741 3.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4018 3.0299 4.8561 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0600 2.4271 2.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2211 2.6050 3.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7381 2.9126 4.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 2.0407 5.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2105 2.3241 6.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8308 3.4810 7.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3800 3.7172 8.3530 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9209 4.3656 6.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3817 4.0831 5.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5588 2.0520 1.5704 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4052 1.3604 0.7912 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3107 -3.5997 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8686 -4.6801 0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7125 -4.3374 -1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6280 -0.9932 -1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5052 0.3045 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7622 1.3566 -2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4420 2.1702 -2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0175 4.8243 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1834 3.9012 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4196 3.4208 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4536 5.0327 -3.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3275 4.4644 -5.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2670 2.4230 -4.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8781 3.8537 -5.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0637 4.0997 -2.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3126 2.1208 -3.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6271 1.8420 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3471 -0.0929 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4970 -2.1288 2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5861 -0.5685 2.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9990 2.4752 2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9686 1.1306 4.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9233 1.6425 6.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9673 4.5142 8.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6163 5.2716 7.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6692 4.7791 4.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8692 2.9728 1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9395 2.0426 0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
21 22 1 0
29 38 1 0
10 19 1 0
11 12 1 0
12 15 1 0
15 17 1 0
17 19 1 0
25 38 1 0
17 18 1 0
25 26 1 1
12 13 1 0
27 28 2 0
22 23 1 0
29 30 2 0
23 24 2 0
30 31 1 0
24 25 1 0
31 32 2 0
25 21 1 0
32 33 1 0
26 27 1 0
33 34 2 0
22 57 1 1
34 36 1 0
27 29 1 0
36 37 2 0
37 31 1 0
21 56 1 6
34 35 1 0
22 5 1 0
13 14 1 0
8 9 1 0
5 3 1 0
21 8 1 0
3 2 1 0
10 9 1 0
3 4 2 0
10 11 1 0
2 1 1 0
8 7 1 0
19 20 1 0
7 6 1 0
15 16 1 0
6 5 2 0
38 39 1 0
38 66 1 6
8 44 1 1
6 43 1 0
23 58 1 0
24 59 1 0
10 45 1 6
12 46 1 6
15 50 1 1
17 52 1 6
19 54 1 1
18 53 1 0
13 47 1 0
13 48 1 0
30 60 1 0
32 61 1 0
33 62 1 0
36 64 1 0
37 65 1 0
35 63 1 0
14 49 1 0
1 40 1 0
1 41 1 0
1 42 1 0
20 55 1 0
16 51 1 0
39 67 1 0
M END
3D SDF for NP0033229 (Z-uenfoside)
Mrv1652306202101493D
67 71 0 0 0 0 999 V2000
-6.4106 -3.9131 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5652 -2.7908 -0.6342 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1196 -2.1663 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3843 -2.4974 1.6312 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2369 -1.0153 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1103 -0.5725 -1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3557 0.4934 -1.4982 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3843 0.9588 -0.5515 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0672 2.2960 -0.9434 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0753 2.3602 -1.9656 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0331 3.0611 -1.4117 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1279 3.1788 -2.3308 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2924 3.8284 -1.5765 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6120 3.0323 -0.4260 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6964 4.0066 -3.5464 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7457 4.0884 -4.5114 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5403 3.3685 -4.1910 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0079 4.2213 -5.2479 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6490 3.1383 -3.1612 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7206 2.4254 -3.7979 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9004 1.0222 0.8962 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5919 -0.3040 1.3010 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4658 -1.0692 1.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4730 -0.2516 2.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7663 1.1911 1.9464 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2861 1.8287 3.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2748 2.4741 3.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4018 3.0299 4.8561 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0600 2.4271 2.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2211 2.6050 3.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7381 2.9126 4.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 2.0407 5.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2105 2.3241 6.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8308 3.4810 7.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3800 3.7172 8.3530 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9209 4.3656 6.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5588 2.0520 1.5704 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4052 1.3604 0.7912 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3107 -3.5997 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8686 -4.6801 0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7125 -4.3374 -1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6280 -0.9932 -1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5052 0.3045 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7622 1.3566 -2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4420 2.1702 -2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0175 4.8243 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1834 3.9012 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4196 3.4208 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4536 5.0327 -3.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3275 4.4644 -5.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2670 2.4230 -4.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8781 3.8537 -5.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3126 2.1208 -3.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6271 1.8420 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3471 -0.0929 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4970 -2.1288 2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5861 -0.5685 2.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9990 2.4752 2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9686 1.1306 4.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9233 1.6425 6.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9673 4.5142 8.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6163 5.2716 7.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6692 4.7791 4.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8692 2.9728 1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9395 2.0426 0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
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29 38 1 0 0 0 0
10 19 1 0 0 0 0
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12 15 1 0 0 0 0
15 17 1 0 0 0 0
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25 38 1 0 0 0 0
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12 13 1 0 0 0 0
27 28 2 0 0 0 0
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31 32 2 0 0 0 0
25 21 1 0 0 0 0
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22 5 1 0 0 0 0
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30 60 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
36 64 1 0 0 0 0
37 65 1 0 0 0 0
35 63 1 0 0 0 0
14 49 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
1 42 1 0 0 0 0
20 55 1 0 0 0 0
16 51 1 0 0 0 0
39 67 1 0 0 0 0
M END
> <DATABASE_ID>
NP0033229
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C2/C(=O)O[C@]3(C([H])=C([H])[C@]4([H])C(=C([H])O[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]34[H])C(=O)OC([H])([H])[H])[C@]2([H])O[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C26H28O13/c1-35-22(33)15-10-36-24(38-25-20(31)19(30)18(29)16(9-27)37-25)17-13(15)6-7-26(17)21(32)14(23(34)39-26)8-11-2-4-12(28)5-3-11/h2-8,10,13,16-21,24-25,27-32H,9H2,1H3/b14-8-/t13-,16-,17-,18-,19+,20-,21-,24+,25+,26+/m1/s1
> <INCHI_KEY>
DINYIIMJRIMEIM-HINNQVMUSA-N
> <FORMULA>
C26H28O13
> <MOLECULAR_WEIGHT>
548.497
> <EXACT_MASS>
548.152990962
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
67
> <JCHEM_AVERAGE_POLARIZABILITY>
54.59766293393168
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl (1S,3'R,4'Z,4aS,7S,7aS)-3'-hydroxy-4'-[(4-hydroxyphenyl)methylidene]-5'-oxo-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxolane]-4-carboxylate
> <ALOGPS_LOGP>
0.42
> <JCHEM_LOGP>
-0.48993776699999914
> <ALOGPS_LOGS>
-2.48
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.146641478700122
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.338076052127011
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847602026946
> <JCHEM_POLAR_SURFACE_AREA>
201.67
> <JCHEM_REFRACTIVITY>
128.8758
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.82e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,3'R,4'Z,4aS,7S,7aS)-3'-hydroxy-4'-[(4-hydroxyphenyl)methylidene]-5'-oxo-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxolane]-4-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0033229 (Z-uenfoside)
RDKit 3D
67 71 0 0 0 0 0 0 0 0999 V2000
-6.4106 -3.9131 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5652 -2.7908 -0.6342 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1196 -2.1663 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3843 -2.4974 1.6312 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2369 -1.0153 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1103 -0.5725 -1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3557 0.4934 -1.4982 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3843 0.9588 -0.5515 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0672 2.2960 -0.9434 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0753 2.3602 -1.9656 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0331 3.0611 -1.4117 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1279 3.1788 -2.3308 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2924 3.8284 -1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6120 3.0323 -0.4260 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6964 4.0066 -3.5464 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7457 4.0884 -4.5114 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5403 3.3685 -4.1910 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0079 4.2213 -5.2479 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6490 3.1383 -3.1612 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7206 2.4254 -3.7979 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9004 1.0222 0.8962 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5919 -0.3040 1.3010 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4658 -1.0692 1.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4730 -0.2516 2.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7663 1.1911 1.9464 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2861 1.8287 3.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2748 2.4741 3.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4018 3.0299 4.8561 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0600 2.4271 2.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2211 2.6050 3.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7381 2.9126 4.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 2.0407 5.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2105 2.3241 6.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8308 3.4810 7.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3800 3.7172 8.3530 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9209 4.3656 6.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3817 4.0831 5.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5588 2.0520 1.5704 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4052 1.3604 0.7912 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3107 -3.5997 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8686 -4.6801 0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7125 -4.3374 -1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6280 -0.9932 -1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5052 0.3045 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7622 1.3566 -2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4420 2.1702 -2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0175 4.8243 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1834 3.9012 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4196 3.4208 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4536 5.0327 -3.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3275 4.4644 -5.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2670 2.4230 -4.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8781 3.8537 -5.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0637 4.0997 -2.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3126 2.1208 -3.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6271 1.8420 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3471 -0.0929 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4970 -2.1288 2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5861 -0.5685 2.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9990 2.4752 2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9686 1.1306 4.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9233 1.6425 6.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9673 4.5142 8.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6163 5.2716 7.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6692 4.7791 4.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8692 2.9728 1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9395 2.0426 0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
21 22 1 0
29 38 1 0
10 19 1 0
11 12 1 0
12 15 1 0
15 17 1 0
17 19 1 0
25 38 1 0
17 18 1 0
25 26 1 1
12 13 1 0
27 28 2 0
22 23 1 0
29 30 2 0
23 24 2 0
30 31 1 0
24 25 1 0
31 32 2 0
25 21 1 0
32 33 1 0
26 27 1 0
33 34 2 0
22 57 1 1
34 36 1 0
27 29 1 0
36 37 2 0
37 31 1 0
21 56 1 6
34 35 1 0
22 5 1 0
13 14 1 0
8 9 1 0
5 3 1 0
21 8 1 0
3 2 1 0
10 9 1 0
3 4 2 0
10 11 1 0
2 1 1 0
8 7 1 0
19 20 1 0
7 6 1 0
15 16 1 0
6 5 2 0
38 39 1 0
38 66 1 6
8 44 1 1
6 43 1 0
23 58 1 0
24 59 1 0
10 45 1 6
12 46 1 6
15 50 1 1
17 52 1 6
19 54 1 1
18 53 1 0
13 47 1 0
13 48 1 0
30 60 1 0
32 61 1 0
33 62 1 0
36 64 1 0
37 65 1 0
35 63 1 0
14 49 1 0
1 40 1 0
1 41 1 0
1 42 1 0
20 55 1 0
16 51 1 0
39 67 1 0
M END
PDB for NP0033229 (Z-uenfoside)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -6.411 -3.913 -0.376 0.00 0.00 C+0 HETATM 2 O UNK 0 -5.565 -2.791 -0.634 0.00 0.00 O+0 HETATM 3 C UNK 0 -5.120 -2.166 0.485 0.00 0.00 C+0 HETATM 4 O UNK 0 -5.384 -2.497 1.631 0.00 0.00 O+0 HETATM 5 C UNK 0 -4.237 -1.015 0.154 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.110 -0.573 -1.103 0.00 0.00 C+0 HETATM 7 O UNK 0 -3.356 0.493 -1.498 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.384 0.959 -0.552 0.00 0.00 C+0 HETATM 9 O UNK 0 -2.067 2.296 -0.943 0.00 0.00 O+0 HETATM 10 C UNK 0 -1.075 2.360 -1.966 0.00 0.00 C+0 HETATM 11 O UNK 0 0.033 3.061 -1.412 0.00 0.00 O+0 HETATM 12 C UNK 0 1.128 3.179 -2.331 0.00 0.00 C+0 HETATM 13 C UNK 0 2.292 3.828 -1.577 0.00 0.00 C+0 HETATM 14 O UNK 0 2.612 3.032 -0.426 0.00 0.00 O+0 HETATM 15 C UNK 0 0.696 4.007 -3.546 0.00 0.00 C+0 HETATM 16 O UNK 0 1.746 4.088 -4.511 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.540 3.369 -4.191 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.008 4.221 -5.248 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.649 3.138 -3.161 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.721 2.425 -3.798 0.00 0.00 O+0 HETATM 21 C UNK 0 -2.900 1.022 0.896 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.592 -0.304 1.301 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.466 -1.069 1.934 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.473 -0.252 2.301 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.766 1.191 1.946 0.00 0.00 C+0 HETATM 26 O UNK 0 -2.286 1.829 3.125 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.275 2.474 3.782 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.402 3.030 4.856 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.060 2.427 2.925 0.00 0.00 C+0 HETATM 30 C UNK 0 1.221 2.605 3.286 0.00 0.00 C+0 HETATM 31 C UNK 0 1.738 2.913 4.621 0.00 0.00 C+0 HETATM 32 C UNK 0 2.666 2.041 5.205 0.00 0.00 C+0 HETATM 33 C UNK 0 3.211 2.324 6.459 0.00 0.00 C+0 HETATM 34 C UNK 0 2.831 3.481 7.128 0.00 0.00 C+0 HETATM 35 O UNK 0 3.380 3.717 8.353 0.00 0.00 O+0 HETATM 36 C UNK 0 1.921 4.366 6.559 0.00 0.00 C+0 HETATM 37 C UNK 0 1.382 4.083 5.301 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.559 2.052 1.570 0.00 0.00 C+0 HETATM 39 O UNK 0 0.405 1.360 0.791 0.00 0.00 O+0 HETATM 40 H UNK 0 -7.311 -3.600 0.162 0.00 0.00 H+0 HETATM 41 H UNK 0 -5.869 -4.680 0.186 0.00 0.00 H+0 HETATM 42 H UNK 0 -6.713 -4.337 -1.338 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.628 -0.993 -1.958 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.505 0.305 -0.617 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.762 1.357 -2.283 0.00 0.00 H+0 HETATM 46 H UNK 0 1.442 2.170 -2.631 0.00 0.00 H+0 HETATM 47 H UNK 0 2.018 4.824 -1.214 0.00 0.00 H+0 HETATM 48 H UNK 0 3.183 3.901 -2.207 0.00 0.00 H+0 HETATM 49 H UNK 0 3.420 3.421 -0.043 0.00 0.00 H+0 HETATM 50 H UNK 0 0.454 5.033 -3.243 0.00 0.00 H+0 HETATM 51 H UNK 0 1.327 4.464 -5.314 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.267 2.423 -4.677 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.878 3.854 -5.506 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.064 4.100 -2.835 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.313 2.121 -3.079 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.627 1.842 0.985 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.347 -0.093 2.071 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.497 -2.129 2.155 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.586 -0.569 2.834 0.00 0.00 H+0 HETATM 60 H UNK 0 1.999 2.475 2.535 0.00 0.00 H+0 HETATM 61 H UNK 0 2.969 1.131 4.692 0.00 0.00 H+0 HETATM 62 H UNK 0 3.923 1.643 6.914 0.00 0.00 H+0 HETATM 63 H UNK 0 2.967 4.514 8.724 0.00 0.00 H+0 HETATM 64 H UNK 0 1.616 5.272 7.073 0.00 0.00 H+0 HETATM 65 H UNK 0 0.669 4.779 4.864 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.869 2.973 1.065 0.00 0.00 H+0 HETATM 67 H UNK 0 0.940 2.043 0.325 0.00 0.00 H+0 CONECT 1 2 40 41 42 CONECT 2 3 1 CONECT 3 5 2 4 CONECT 4 3 CONECT 5 22 3 6 CONECT 6 7 5 43 CONECT 7 8 6 CONECT 8 9 21 7 44 CONECT 9 8 10 CONECT 10 19 9 11 45 CONECT 11 12 10 CONECT 12 11 15 13 46 CONECT 13 12 14 47 48 CONECT 14 13 49 CONECT 15 12 17 16 50 CONECT 16 15 51 CONECT 17 15 19 18 52 CONECT 18 17 53 CONECT 19 10 17 20 54 CONECT 20 19 55 CONECT 21 22 25 56 8 CONECT 22 21 23 57 5 CONECT 23 22 24 58 CONECT 24 23 25 59 CONECT 25 38 26 24 21 CONECT 26 25 27 CONECT 27 28 26 29 CONECT 28 27 CONECT 29 38 30 27 CONECT 30 29 31 60 CONECT 31 30 32 37 CONECT 32 31 33 61 CONECT 33 32 34 62 CONECT 34 33 36 35 CONECT 35 34 63 CONECT 36 34 37 64 CONECT 37 36 31 65 CONECT 38 29 25 39 66 CONECT 39 38 67 CONECT 40 1 CONECT 41 1 CONECT 42 1 CONECT 43 6 CONECT 44 8 CONECT 45 10 CONECT 46 12 CONECT 47 13 CONECT 48 13 CONECT 49 14 CONECT 50 15 CONECT 51 16 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 30 CONECT 61 32 CONECT 62 33 CONECT 63 35 CONECT 64 36 CONECT 65 37 CONECT 66 38 CONECT 67 39 MASTER 0 0 0 0 0 0 0 0 67 0 142 0 END SMILES for NP0033229 (Z-uenfoside)[H]OC1=C([H])C([H])=C(\C([H])=C2/C(=O)O[C@]3(C([H])=C([H])[C@]4([H])C(=C([H])O[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]34[H])C(=O)OC([H])([H])[H])[C@]2([H])O[H])C([H])=C1[H] INCHI for NP0033229 (Z-uenfoside)InChI=1S/C26H28O13/c1-35-22(33)15-10-36-24(38-25-20(31)19(30)18(29)16(9-27)37-25)17-13(15)6-7-26(17)21(32)14(23(34)39-26)8-11-2-4-12(28)5-3-11/h2-8,10,13,16-21,24-25,27-32H,9H2,1H3/b14-8-/t13-,16-,17-,18-,19+,20-,21-,24+,25+,26+/m1/s1 3D Structure for NP0033229 (Z-uenfoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C26H28O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 548.4970 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 548.15299 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | methyl (1S,3'R,4'Z,4aS,7S,7aS)-3'-hydroxy-4'-[(4-hydroxyphenyl)methylidene]-5'-oxo-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxolane]-4-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | methyl (1S,3'R,4'Z,4aS,7S,7aS)-3'-hydroxy-4'-[(4-hydroxyphenyl)methylidene]-5'-oxo-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxolane]-4-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C([H])C([H])=C(\C([H])=C2/C(=O)O[C@]3(C([H])=C([H])[C@]4([H])C(=C([H])O[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]34[H])C(=O)OC([H])([H])[H])[C@]2([H])O[H])C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C26H28O13/c1-35-22(33)15-10-36-24(38-25-20(31)19(30)18(29)16(9-27)37-25)17-13(15)6-7-26(17)21(32)14(23(34)39-26)8-11-2-4-12(28)5-3-11/h2-8,10,13,16-21,24-25,27-32H,9H2,1H3/b14-8-/t13-,16-,17-,18-,19+,20-,21-,24+,25+,26+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DINYIIMJRIMEIM-HINNQVMUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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