Showing NP-Card for P371A2 (NP0003338)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:37:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:46:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003338 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | P371A2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (1S,4R,4aS,5S,6S,12bS)-4-(acetyloxy)-4a,6,8,12b-tetrahydroxy-1-{[(2S,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-9-[(2R,4R,5R,6R)-5-hydroxy-4-{[(2S,4S,5R,6R)-4-hydroxy-5-{[(2S,5S,6R)-5-[(C-hydroxycarbonimidoyl)amino]-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-6-methyloxan-2-yl]-3-methyl-7,12-dioxo-1,4,4a,5,6,7,12,12b-octahydrotetraphen-5-yl acetate belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. P371A2 is found in Streptomyces. It was first documented in 2000 (PMID: 10869202). Based on a literature review very few articles have been published on (1S,4R,4aS,5S,6S,12bS)-4-(acetyloxy)-4a,6,8,12b-tetrahydroxy-1-{[(2S,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-9-[(2R,4R,5R,6R)-5-hydroxy-4-{[(2S,4S,5R,6R)-4-hydroxy-5-{[(2S,5S,6R)-5-[(C-hydroxycarbonimidoyl)amino]-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-6-methyloxan-2-yl]-3-methyl-7,12-dioxo-1,4,4a,5,6,7,12,12b-octahydrotetraphen-5-yl acetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003338 (P371A2)
Mrv1652307012117083D
142149 0 0 0 0 999 V2000
-9.2693 3.6385 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9122 2.3670 0.2965 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8840 2.1961 1.6735 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4633 1.8358 2.0632 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2800 0.3355 2.2238 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3691 -0.3210 1.0583 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2873 -1.0301 0.5632 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6063 -2.5047 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3295 -3.0547 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6730 -4.4991 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7728 -2.1612 -1.4938 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7984 -1.2867 -1.1644 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0140 -1.2367 -1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0470 -0.2693 -1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2375 -2.0140 -2.7576 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5190 -1.3868 -1.9015 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9465 -0.5509 -2.9549 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5069 -2.3245 -2.5096 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1180 -3.1845 -3.4596 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9594 -4.5617 -3.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5829 -5.4789 -4.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2505 -5.0109 -2.4537 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5106 -1.4131 -3.2444 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1940 -0.6670 -4.1733 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8888 -0.5609 -2.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5509 -0.1964 -1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8052 0.6251 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3226 1.0358 0.9729 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4102 1.0346 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7428 1.8040 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4284 2.1550 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2503 1.7753 -0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6021 2.2352 -0.9799 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2589 2.8232 0.2552 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6671 3.2127 -0.1143 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5203 2.1240 0.1105 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5187 2.4080 1.0424 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5643 1.4651 2.1726 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5615 0.3524 1.9228 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0786 -0.6411 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6891 -0.3472 3.1199 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9087 0.9212 1.5793 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8918 0.6428 2.5067 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9224 -0.0610 1.9431 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2867 0.5581 2.1218 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1750 -0.1152 1.0660 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1671 -1.6066 1.3408 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7478 -2.2916 0.1967 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9015 -3.0722 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4532 -3.7358 -0.7502 N 0 0 0 0 0 0 0 0 0 0 0 0
14.4421 -3.1980 1.5005 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7629 -2.0926 1.4799 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6920 -3.5659 1.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0646 -1.3745 2.4621 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8238 2.3921 1.2449 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1189 2.9153 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7430 2.6678 0.4213 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7558 3.4666 -1.6051 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1657 4.6256 -2.0276 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3839 2.2216 -2.3324 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6325 1.3685 -2.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5119 1.4104 -1.5629 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4392 1.0102 -1.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1302 0.5661 -2.8400 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7761 0.6310 -1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5022 -0.1693 -2.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8826 -0.5301 -3.4419 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9793 -0.5271 -0.8131 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6348 0.7485 -0.9813 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0660 -0.1870 3.2518 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2552 0.4524 3.3851 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2817 1.4926 4.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7404 1.0017 2.0589 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0876 1.2810 2.0682 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2796 3.9088 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3249 3.6105 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4995 4.4071 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1599 3.1204 2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2935 2.2693 3.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7180 2.2796 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2293 0.2069 2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4405 -0.9027 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2629 -3.1296 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4299 -4.7547 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7325 -5.0414 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0034 -4.8376 -1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0471 -2.8054 -2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7682 -0.0456 -2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6225 0.6711 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7025 -0.6798 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8247 -0.1241 -2.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9550 -2.8401 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8571 -4.9442 -5.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4850 -5.9918 -4.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8769 -6.3100 -4.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7534 -2.0827 -3.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3180 -1.0996 -5.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2677 2.1035 1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1055 2.7588 1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5025 3.1291 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7361 3.7893 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3278 2.1433 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0255 4.0742 0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2407 3.4337 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8587 1.9768 3.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5578 1.0218 2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0510 -0.9662 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1767 -0.1494 -0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7189 -1.5271 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3028 0.1273 3.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2245 0.4347 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7820 -0.2156 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3041 1.6365 2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6630 0.2416 3.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6592 0.0400 0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1710 0.3232 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7085 -1.7888 2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2849 -2.1734 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6319 -4.7532 -0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6440 -3.1616 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2296 -1.9616 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7036 -3.9432 1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8173 -3.7706 2.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4616 -4.0979 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6212 2.9226 2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7572 2.1409 0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7528 3.3818 1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 3.7334 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8724 3.6249 -1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1911 5.2840 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9002 2.4602 -3.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6891 1.0784 -3.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6931 0.5233 -1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5693 1.9839 -2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0454 0.7452 -3.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0330 1.4831 -0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0160 -0.3362 3.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1240 1.2851 5.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3684 1.4135 5.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4507 2.5162 4.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5709 0.2213 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5980 0.7161 1.4126 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 1 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 2 0 0 0 0
9 10 1 0 0 0 0
9 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
13 15 2 0 0 0 0
11 16 1 0 0 0 0
16 17 1 6 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
18 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 1 0 0 0
39 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 2 0 0 0 0
47 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
42 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
35 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
32 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
26 68 1 0 0 0 0
68 69 1 1 0 0 0
5 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
73 3 1 0 0 0 0
68 7 1 0 0 0 0
68 16 1 0 0 0 0
66 25 1 0 0 0 0
65 29 1 0 0 0 0
62 33 1 0 0 0 0
57 37 1 0 0 0 0
54 44 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
3 78 1 1 0 0 0
4 79 1 0 0 0 0
4 80 1 0 0 0 0
5 81 1 1 0 0 0
7 82 1 1 0 0 0
8 83 1 0 0 0 0
10 84 1 0 0 0 0
10 85 1 0 0 0 0
10 86 1 0 0 0 0
11 87 1 6 0 0 0
14 88 1 0 0 0 0
14 89 1 0 0 0 0
14 90 1 0 0 0 0
17 91 1 0 0 0 0
18 92 1 1 0 0 0
21 93 1 0 0 0 0
21 94 1 0 0 0 0
21 95 1 0 0 0 0
23 96 1 6 0 0 0
24 97 1 0 0 0 0
30 98 1 0 0 0 0
31 99 1 0 0 0 0
33100 1 6 0 0 0
34101 1 0 0 0 0
34102 1 0 0 0 0
35103 1 1 0 0 0
37104 1 1 0 0 0
38105 1 0 0 0 0
38106 1 0 0 0 0
40107 1 0 0 0 0
40108 1 0 0 0 0
40109 1 0 0 0 0
41110 1 0 0 0 0
42111 1 6 0 0 0
44112 1 6 0 0 0
45113 1 0 0 0 0
45114 1 0 0 0 0
46115 1 0 0 0 0
46116 1 0 0 0 0
47117 1 1 0 0 0
48118 1 0 0 0 0
50119 1 0 0 0 0
50120 1 0 0 0 0
52121 1 6 0 0 0
53122 1 0 0 0 0
53123 1 0 0 0 0
53124 1 0 0 0 0
55125 1 1 0 0 0
56126 1 0 0 0 0
56127 1 0 0 0 0
56128 1 0 0 0 0
58129 1 1 0 0 0
59130 1 0 0 0 0
60131 1 6 0 0 0
61132 1 0 0 0 0
61133 1 0 0 0 0
61134 1 0 0 0 0
64135 1 0 0 0 0
69136 1 0 0 0 0
71137 1 1 0 0 0
72138 1 0 0 0 0
72139 1 0 0 0 0
72140 1 0 0 0 0
73141 1 6 0 0 0
74142 1 0 0 0 0
M END
3D MOL for NP0003338 (P371A2)
RDKit 3D
142149 0 0 0 0 0 0 0 0999 V2000
-9.2693 3.6385 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9122 2.3670 0.2965 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8840 2.1961 1.6735 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4633 1.8358 2.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2800 0.3355 2.2238 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3691 -0.3210 1.0583 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2873 -1.0301 0.5632 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6063 -2.5047 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3295 -3.0547 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6730 -4.4991 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7728 -2.1612 -1.4938 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7984 -1.2867 -1.1644 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0140 -1.2367 -1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0470 -0.2693 -1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2375 -2.0140 -2.7576 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5190 -1.3868 -1.9015 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9465 -0.5509 -2.9549 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5069 -2.3245 -2.5096 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1180 -3.1845 -3.4596 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9594 -4.5617 -3.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5829 -5.4789 -4.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2505 -5.0109 -2.4537 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5106 -1.4131 -3.2444 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1940 -0.6670 -4.1733 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8888 -0.5609 -2.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5509 -0.1964 -1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8052 0.6251 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3226 1.0358 0.9729 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4102 1.0346 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7428 1.8040 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4284 2.1550 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2503 1.7753 -0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6021 2.2352 -0.9799 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2589 2.8232 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6671 3.2127 -0.1143 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5203 2.1240 0.1105 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5187 2.4080 1.0424 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5643 1.4651 2.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5615 0.3524 1.9228 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0786 -0.6411 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6891 -0.3472 3.1199 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9087 0.9212 1.5793 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8918 0.6428 2.5067 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9224 -0.0610 1.9431 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2867 0.5581 2.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1750 -0.1152 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1671 -1.6066 1.3408 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7478 -2.2916 0.1967 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9015 -3.0722 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4532 -3.7358 -0.7502 N 0 0 0 0 0 0 0 0 0 0 0 0
14.4421 -3.1980 1.5005 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7629 -2.0926 1.4799 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6920 -3.5659 1.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0646 -1.3745 2.4621 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8238 2.3921 1.2449 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1189 2.9153 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7430 2.6678 0.4213 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7558 3.4666 -1.6051 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1657 4.6256 -2.0276 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0003338 (P371A2)
Mrv1652307012117083D
142149 0 0 0 0 999 V2000
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18 92 1 1 0 0 0
21 93 1 0 0 0 0
21 94 1 0 0 0 0
21 95 1 0 0 0 0
23 96 1 6 0 0 0
24 97 1 0 0 0 0
30 98 1 0 0 0 0
31 99 1 0 0 0 0
33100 1 6 0 0 0
34101 1 0 0 0 0
34102 1 0 0 0 0
35103 1 1 0 0 0
37104 1 1 0 0 0
38105 1 0 0 0 0
38106 1 0 0 0 0
40107 1 0 0 0 0
40108 1 0 0 0 0
40109 1 0 0 0 0
41110 1 0 0 0 0
42111 1 6 0 0 0
44112 1 6 0 0 0
45113 1 0 0 0 0
45114 1 0 0 0 0
46115 1 0 0 0 0
46116 1 0 0 0 0
47117 1 1 0 0 0
48118 1 0 0 0 0
50119 1 0 0 0 0
50120 1 0 0 0 0
52121 1 6 0 0 0
53122 1 0 0 0 0
53123 1 0 0 0 0
53124 1 0 0 0 0
55125 1 1 0 0 0
56126 1 0 0 0 0
56127 1 0 0 0 0
56128 1 0 0 0 0
58129 1 1 0 0 0
59130 1 0 0 0 0
60131 1 6 0 0 0
61132 1 0 0 0 0
61133 1 0 0 0 0
61134 1 0 0 0 0
64135 1 0 0 0 0
69136 1 0 0 0 0
71137 1 1 0 0 0
72138 1 0 0 0 0
72139 1 0 0 0 0
72140 1 0 0 0 0
73141 1 6 0 0 0
74142 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003338
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C([H])=C1[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)N([H])[H])C([H])([H])C4([H])[H])[C@](O[H])(C([H])([H])[H])C2([H])[H])C1([H])[H])[C@]1(O[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C2([H])[H])C([H])=C(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C50H68N2O22/c1-18-14-31(73-33-16-29(65-9)38(55)21(4)68-33)49(63)37-36(43(60)46(71-24(7)54)50(49,64)44(18)70-23(6)53)42(59)35-26(41(37)58)11-10-25(40(35)57)28-15-30(39(56)20(3)66-28)72-34-17-48(8,62)45(22(5)69-34)74-32-13-12-27(19(2)67-32)52-47(51)61/h10-11,14,19-22,27-34,38-39,43-46,55-57,60,62-64H,12-13,15-17H2,1-9H3,(H3,51,52,61)/t19-,20-,21+,22-,27+,28-,29-,30-,31+,32+,33+,34+,38-,39-,43+,44-,45-,46+,48+,49-,50+/m1/s1
> <INCHI_KEY>
GJZPLIQVLNQTFZ-GRWLCLGFSA-N
> <FORMULA>
C50H68N2O22
> <MOLECULAR_WEIGHT>
1049.086
> <EXACT_MASS>
1048.426371838
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
142
> <JCHEM_AVERAGE_POLARIZABILITY>
109.1714695514691
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,4R,4aS,5S,6S,12bS)-5-(acetyloxy)-9-[(2R,4R,5R,6R)-4-{[(2S,4S,5R,6R)-5-{[(2S,5S,6R)-5-(carbamoylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-4a,6,8,12b-tetrahydroxy-1-{[(2S,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3-methyl-7,12-dioxo-1,4,4a,5,6,7,12,12b-octahydrotetraphen-4-yl acetate
> <ALOGPS_LOGP>
0.55
> <JCHEM_LOGP>
-0.6533829230000033
> <ALOGPS_LOGS>
-3.56
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.30816333926749
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.782547266385818
> <JCHEM_PKA_STRONGEST_BASIC>
-3.322018233040245
> <JCHEM_POLAR_SURFACE_AREA>
357.31000000000006
> <JCHEM_REFRACTIVITY>
249.29060000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.90e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,4aS,5S,6S,12bS)-5-(acetyloxy)-9-[(2R,4R,5R,6R)-4-{[(2S,4S,5R,6R)-5-{[(2S,5S,6R)-5-(carbamoylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-4a,6,8,12b-tetrahydroxy-1-{[(2S,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrotetraphen-4-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003338 (P371A2)
RDKit 3D
142149 0 0 0 0 0 0 0 0999 V2000
-9.2693 3.6385 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9122 2.3670 0.2965 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8840 2.1961 1.6735 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4633 1.8358 2.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2800 0.3355 2.2238 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3691 -0.3210 1.0583 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2873 -1.0301 0.5632 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6063 -2.5047 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3295 -3.0547 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6730 -4.4991 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7728 -2.1612 -1.4938 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7984 -1.2867 -1.1644 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0140 -1.2367 -1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0470 -0.2693 -1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2375 -2.0140 -2.7576 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5190 -1.3868 -1.9015 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9465 -0.5509 -2.9549 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5069 -2.3245 -2.5096 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1180 -3.1845 -3.4596 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9594 -4.5617 -3.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5829 -5.4789 -4.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2505 -5.0109 -2.4537 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5106 -1.4131 -3.2444 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1940 -0.6670 -4.1733 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8888 -0.5609 -2.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5509 -0.1964 -1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8052 0.6251 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3226 1.0358 0.9729 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4102 1.0346 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7428 1.8040 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4284 2.1550 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2503 1.7753 -0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6021 2.2352 -0.9799 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2589 2.8232 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6671 3.2127 -0.1143 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5203 2.1240 0.1105 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5187 2.4080 1.0424 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5643 1.4651 2.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5615 0.3524 1.9228 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0786 -0.6411 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6891 -0.3472 3.1199 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9087 0.9212 1.5793 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8918 0.6428 2.5067 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9224 -0.0610 1.9431 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2867 0.5581 2.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1750 -0.1152 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1671 -1.6066 1.3408 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7478 -2.2916 0.1967 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9015 -3.0722 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4532 -3.7358 -0.7502 N 0 0 0 0 0 0 0 0 0 0 0 0
14.4421 -3.1980 1.5005 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7629 -2.0926 1.4799 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6920 -3.5659 1.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0646 -1.3745 2.4621 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8238 2.3921 1.2449 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1189 2.9153 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7430 2.6678 0.4213 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7558 3.4666 -1.6051 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1657 4.6256 -2.0276 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3839 2.2216 -2.3324 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6325 1.3685 -2.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5119 1.4104 -1.5629 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4392 1.0102 -1.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1302 0.5661 -2.8400 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7761 0.6310 -1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5022 -0.1693 -2.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8826 -0.5301 -3.4419 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9793 -0.5271 -0.8131 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6348 0.7485 -0.9813 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0660 -0.1870 3.2518 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2552 0.4524 3.3851 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2817 1.4926 4.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7404 1.0017 2.0589 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0876 1.2810 2.0682 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2796 3.9088 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3249 3.6105 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4995 4.4071 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1599 3.1204 2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2935 2.2693 3.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7180 2.2796 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2293 0.2069 2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4405 -0.9027 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2629 -3.1296 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4299 -4.7547 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7325 -5.0414 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0034 -4.8376 -1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0471 -2.8054 -2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7682 -0.0456 -2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6225 0.6711 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7025 -0.6798 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8247 -0.1241 -2.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9550 -2.8401 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8571 -4.9442 -5.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4850 -5.9918 -4.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8769 -6.3100 -4.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7534 -2.0827 -3.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3180 -1.0996 -5.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2677 2.1035 1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1055 2.7588 1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5025 3.1291 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7361 3.7893 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3278 2.1433 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0255 4.0742 0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2407 3.4337 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8587 1.9768 3.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5578 1.0218 2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0510 -0.9662 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1767 -0.1494 -0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7189 -1.5271 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3028 0.1273 3.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2245 0.4347 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7820 -0.2156 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3041 1.6365 2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6630 0.2416 3.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6592 0.0400 0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1710 0.3232 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7085 -1.7888 2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2849 -2.1734 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6319 -4.7532 -0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6440 -3.1616 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2296 -1.9616 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7036 -3.9432 1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8173 -3.7706 2.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4616 -4.0979 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6212 2.9226 2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7572 2.1409 0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7528 3.3818 1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 3.7334 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8724 3.6249 -1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1911 5.2840 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9002 2.4602 -3.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6891 1.0784 -3.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6931 0.5233 -1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5693 1.9839 -2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0454 0.7452 -3.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0330 1.4831 -0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0160 -0.3362 3.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1240 1.2851 5.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3684 1.4135 5.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4507 2.5162 4.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5709 0.2213 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5980 0.7161 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 2 0
11 16 1 0
16 17 1 6
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 2 0
18 23 1 0
23 24 1 0
23 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
39 41 1 1
39 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 2 0
47 52 1 0
52 53 1 0
52 54 1 0
42 55 1 0
55 56 1 0
55 57 1 0
35 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 0
32 63 1 0
63 64 1 0
63 65 2 0
65 66 1 0
66 67 2 0
26 68 1 0
68 69 1 1
5 70 1 0
70 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
73 3 1 0
68 7 1 0
68 16 1 0
66 25 1 0
65 29 1 0
62 33 1 0
57 37 1 0
54 44 1 0
1 75 1 0
1 76 1 0
1 77 1 0
3 78 1 1
4 79 1 0
4 80 1 0
5 81 1 1
7 82 1 1
8 83 1 0
10 84 1 0
10 85 1 0
10 86 1 0
11 87 1 6
14 88 1 0
14 89 1 0
14 90 1 0
17 91 1 0
18 92 1 1
21 93 1 0
21 94 1 0
21 95 1 0
23 96 1 6
24 97 1 0
30 98 1 0
31 99 1 0
33100 1 6
34101 1 0
34102 1 0
35103 1 1
37104 1 1
38105 1 0
38106 1 0
40107 1 0
40108 1 0
40109 1 0
41110 1 0
42111 1 6
44112 1 6
45113 1 0
45114 1 0
46115 1 0
46116 1 0
47117 1 1
48118 1 0
50119 1 0
50120 1 0
52121 1 6
53122 1 0
53123 1 0
53124 1 0
55125 1 1
56126 1 0
56127 1 0
56128 1 0
58129 1 1
59130 1 0
60131 1 6
61132 1 0
61133 1 0
61134 1 0
64135 1 0
69136 1 0
71137 1 1
72138 1 0
72139 1 0
72140 1 0
73141 1 6
74142 1 0
M END
PDB for NP0003338 (P371A2)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -9.269 3.639 -0.104 0.00 0.00 C+0 HETATM 2 O UNK 0 -8.912 2.367 0.297 0.00 0.00 O+0 HETATM 3 C UNK 0 -8.884 2.196 1.674 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.463 1.836 2.063 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.280 0.336 2.224 0.00 0.00 C+0 HETATM 6 O UNK 0 -7.369 -0.321 1.058 0.00 0.00 O+0 HETATM 7 C UNK 0 -6.287 -1.030 0.563 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.606 -2.505 0.596 0.00 0.00 C+0 HETATM 9 C UNK 0 -7.330 -3.055 -0.377 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.673 -4.499 -0.386 0.00 0.00 C+0 HETATM 11 C UNK 0 -7.773 -2.161 -1.494 0.00 0.00 C+0 HETATM 12 O UNK 0 -8.798 -1.287 -1.164 0.00 0.00 O+0 HETATM 13 C UNK 0 -10.014 -1.237 -1.814 0.00 0.00 C+0 HETATM 14 C UNK 0 -11.047 -0.269 -1.397 0.00 0.00 C+0 HETATM 15 O UNK 0 -10.238 -2.014 -2.758 0.00 0.00 O+0 HETATM 16 C UNK 0 -6.519 -1.387 -1.902 0.00 0.00 C+0 HETATM 17 O UNK 0 -6.947 -0.551 -2.955 0.00 0.00 O+0 HETATM 18 C UNK 0 -5.507 -2.325 -2.510 0.00 0.00 C+0 HETATM 19 O UNK 0 -6.118 -3.184 -3.460 0.00 0.00 O+0 HETATM 20 C UNK 0 -5.959 -4.562 -3.394 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.583 -5.479 -4.371 0.00 0.00 C+0 HETATM 22 O UNK 0 -5.250 -5.011 -2.454 0.00 0.00 O+0 HETATM 23 C UNK 0 -4.511 -1.413 -3.244 0.00 0.00 C+0 HETATM 24 O UNK 0 -5.194 -0.667 -4.173 0.00 0.00 O+0 HETATM 25 C UNK 0 -3.889 -0.561 -2.163 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.551 -0.196 -1.077 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.805 0.625 -0.099 0.00 0.00 C+0 HETATM 28 O UNK 0 -4.323 1.036 0.973 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.410 1.035 -0.289 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.743 1.804 0.639 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.428 2.155 0.379 0.00 0.00 C+0 HETATM 32 C UNK 0 0.250 1.775 -0.761 0.00 0.00 C+0 HETATM 33 C UNK 0 1.602 2.235 -0.980 0.00 0.00 C+0 HETATM 34 C UNK 0 2.259 2.823 0.255 0.00 0.00 C+0 HETATM 35 C UNK 0 3.667 3.213 -0.114 0.00 0.00 C+0 HETATM 36 O UNK 0 4.520 2.124 0.111 0.00 0.00 O+0 HETATM 37 C UNK 0 5.519 2.408 1.042 0.00 0.00 C+0 HETATM 38 C UNK 0 5.564 1.465 2.173 0.00 0.00 C+0 HETATM 39 C UNK 0 6.561 0.352 1.923 0.00 0.00 C+0 HETATM 40 C UNK 0 6.079 -0.641 0.886 0.00 0.00 C+0 HETATM 41 O UNK 0 6.689 -0.347 3.120 0.00 0.00 O+0 HETATM 42 C UNK 0 7.909 0.921 1.579 0.00 0.00 C+0 HETATM 43 O UNK 0 8.892 0.643 2.507 0.00 0.00 O+0 HETATM 44 C UNK 0 9.922 -0.061 1.943 0.00 0.00 C+0 HETATM 45 C UNK 0 11.287 0.558 2.122 0.00 0.00 C+0 HETATM 46 C UNK 0 12.175 -0.115 1.066 0.00 0.00 C+0 HETATM 47 C UNK 0 12.167 -1.607 1.341 0.00 0.00 C+0 HETATM 48 N UNK 0 12.748 -2.292 0.197 0.00 0.00 N+0 HETATM 49 C UNK 0 13.902 -3.072 0.390 0.00 0.00 C+0 HETATM 50 N UNK 0 14.453 -3.736 -0.750 0.00 0.00 N+0 HETATM 51 O UNK 0 14.442 -3.198 1.500 0.00 0.00 O+0 HETATM 52 C UNK 0 10.763 -2.093 1.480 0.00 0.00 C+0 HETATM 53 C UNK 0 10.692 -3.566 1.805 0.00 0.00 C+0 HETATM 54 O UNK 0 10.065 -1.375 2.462 0.00 0.00 O+0 HETATM 55 C UNK 0 7.824 2.392 1.245 0.00 0.00 C+0 HETATM 56 C UNK 0 9.119 2.915 0.699 0.00 0.00 C+0 HETATM 57 O UNK 0 6.743 2.668 0.421 0.00 0.00 O+0 HETATM 58 C UNK 0 3.756 3.467 -1.605 0.00 0.00 C+0 HETATM 59 O UNK 0 3.166 4.626 -2.028 0.00 0.00 O+0 HETATM 60 C UNK 0 3.384 2.222 -2.332 0.00 0.00 C+0 HETATM 61 C UNK 0 4.633 1.369 -2.561 0.00 0.00 C+0 HETATM 62 O UNK 0 2.512 1.410 -1.563 0.00 0.00 O+0 HETATM 63 C UNK 0 -0.439 1.010 -1.661 0.00 0.00 C+0 HETATM 64 O UNK 0 0.130 0.566 -2.840 0.00 0.00 O+0 HETATM 65 C UNK 0 -1.776 0.631 -1.434 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.502 -0.169 -2.384 0.00 0.00 C+0 HETATM 67 O UNK 0 -1.883 -0.530 -3.442 0.00 0.00 O+0 HETATM 68 C UNK 0 -5.979 -0.527 -0.813 0.00 0.00 C+0 HETATM 69 O UNK 0 -6.635 0.749 -0.981 0.00 0.00 O+0 HETATM 70 O UNK 0 -8.066 -0.187 3.252 0.00 0.00 O+0 HETATM 71 C UNK 0 -9.255 0.452 3.385 0.00 0.00 C+0 HETATM 72 C UNK 0 -9.282 1.493 4.481 0.00 0.00 C+0 HETATM 73 C UNK 0 -9.740 1.002 2.059 0.00 0.00 C+0 HETATM 74 O UNK 0 -11.088 1.281 2.068 0.00 0.00 O+0 HETATM 75 H UNK 0 -10.280 3.909 0.257 0.00 0.00 H+0 HETATM 76 H UNK 0 -9.325 3.611 -1.224 0.00 0.00 H+0 HETATM 77 H UNK 0 -8.499 4.407 0.173 0.00 0.00 H+0 HETATM 78 H UNK 0 -9.160 3.120 2.210 0.00 0.00 H+0 HETATM 79 H UNK 0 -7.293 2.269 3.083 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.718 2.280 1.403 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.229 0.207 2.630 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.441 -0.903 1.228 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.263 -3.130 1.395 0.00 0.00 H+0 HETATM 84 H UNK 0 -8.430 -4.755 0.387 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.732 -5.041 -0.078 0.00 0.00 H+0 HETATM 86 H UNK 0 -8.003 -4.838 -1.369 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.047 -2.805 -2.342 0.00 0.00 H+0 HETATM 88 H UNK 0 -11.768 -0.046 -2.227 0.00 0.00 H+0 HETATM 89 H UNK 0 -10.623 0.671 -1.003 0.00 0.00 H+0 HETATM 90 H UNK 0 -11.703 -0.680 -0.575 0.00 0.00 H+0 HETATM 91 H UNK 0 -7.825 -0.124 -2.719 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.955 -2.840 -1.730 0.00 0.00 H+0 HETATM 93 H UNK 0 -6.857 -4.944 -5.309 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.485 -5.992 -4.000 0.00 0.00 H+0 HETATM 95 H UNK 0 -5.877 -6.310 -4.665 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.753 -2.083 -3.682 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.318 -1.100 -5.031 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.268 2.103 1.535 0.00 0.00 H+0 HETATM 99 H UNK 0 0.106 2.759 1.098 0.00 0.00 H+0 HETATM 100 H UNK 0 1.502 3.129 -1.687 0.00 0.00 H+0 HETATM 101 H UNK 0 1.736 3.789 0.486 0.00 0.00 H+0 HETATM 102 H UNK 0 2.328 2.143 1.101 0.00 0.00 H+0 HETATM 103 H UNK 0 4.026 4.074 0.494 0.00 0.00 H+0 HETATM 104 H UNK 0 5.241 3.434 1.445 0.00 0.00 H+0 HETATM 105 H UNK 0 5.859 1.977 3.110 0.00 0.00 H+0 HETATM 106 H UNK 0 4.558 1.022 2.326 0.00 0.00 H+0 HETATM 107 H UNK 0 5.051 -0.966 1.052 0.00 0.00 H+0 HETATM 108 H UNK 0 6.177 -0.149 -0.103 0.00 0.00 H+0 HETATM 109 H UNK 0 6.719 -1.527 0.939 0.00 0.00 H+0 HETATM 110 H UNK 0 7.303 0.127 3.735 0.00 0.00 H+0 HETATM 111 H UNK 0 8.225 0.435 0.613 0.00 0.00 H+0 HETATM 112 H UNK 0 9.782 -0.216 0.836 0.00 0.00 H+0 HETATM 113 H UNK 0 11.304 1.637 2.004 0.00 0.00 H+0 HETATM 114 H UNK 0 11.663 0.242 3.121 0.00 0.00 H+0 HETATM 115 H UNK 0 11.659 0.040 0.095 0.00 0.00 H+0 HETATM 116 H UNK 0 13.171 0.323 1.012 0.00 0.00 H+0 HETATM 117 H UNK 0 12.709 -1.789 2.272 0.00 0.00 H+0 HETATM 118 H UNK 0 12.285 -2.173 -0.712 0.00 0.00 H+0 HETATM 119 H UNK 0 14.632 -4.753 -0.665 0.00 0.00 H+0 HETATM 120 H UNK 0 14.644 -3.162 -1.604 0.00 0.00 H+0 HETATM 121 H UNK 0 10.230 -1.962 0.492 0.00 0.00 H+0 HETATM 122 H UNK 0 9.704 -3.943 1.487 0.00 0.00 H+0 HETATM 123 H UNK 0 10.817 -3.771 2.882 0.00 0.00 H+0 HETATM 124 H UNK 0 11.462 -4.098 1.204 0.00 0.00 H+0 HETATM 125 H UNK 0 7.621 2.923 2.192 0.00 0.00 H+0 HETATM 126 H UNK 0 9.757 2.141 0.238 0.00 0.00 H+0 HETATM 127 H UNK 0 9.753 3.382 1.515 0.00 0.00 H+0 HETATM 128 H UNK 0 8.964 3.733 -0.042 0.00 0.00 H+0 HETATM 129 H UNK 0 4.872 3.625 -1.782 0.00 0.00 H+0 HETATM 130 H UNK 0 3.191 5.284 -1.313 0.00 0.00 H+0 HETATM 131 H UNK 0 2.900 2.460 -3.305 0.00 0.00 H+0 HETATM 132 H UNK 0 4.689 1.078 -3.640 0.00 0.00 H+0 HETATM 133 H UNK 0 4.693 0.523 -1.879 0.00 0.00 H+0 HETATM 134 H UNK 0 5.569 1.984 -2.399 0.00 0.00 H+0 HETATM 135 H UNK 0 1.045 0.745 -3.155 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.033 1.483 -0.771 0.00 0.00 H+0 HETATM 137 H UNK 0 -10.016 -0.336 3.664 0.00 0.00 H+0 HETATM 138 H UNK 0 -10.124 1.285 5.199 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.368 1.414 5.118 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.451 2.516 4.126 0.00 0.00 H+0 HETATM 141 H UNK 0 -9.571 0.221 1.296 0.00 0.00 H+0 HETATM 142 H UNK 0 -11.598 0.716 1.413 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 1 3 CONECT 3 2 4 73 78 CONECT 4 3 5 79 80 CONECT 5 4 6 70 81 CONECT 6 5 7 CONECT 7 6 8 68 82 CONECT 8 7 9 83 CONECT 9 8 10 11 CONECT 10 9 84 85 86 CONECT 11 9 12 16 87 CONECT 12 11 13 CONECT 13 12 14 15 CONECT 14 13 88 89 90 CONECT 15 13 CONECT 16 11 17 18 68 CONECT 17 16 91 CONECT 18 16 19 23 92 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 93 94 95 CONECT 22 20 CONECT 23 18 24 25 96 CONECT 24 23 97 CONECT 25 23 26 66 CONECT 26 25 27 68 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 65 CONECT 30 29 31 98 CONECT 31 30 32 99 CONECT 32 31 33 63 CONECT 33 32 34 62 100 CONECT 34 33 35 101 102 CONECT 35 34 36 58 103 CONECT 36 35 37 CONECT 37 36 38 57 104 CONECT 38 37 39 105 106 CONECT 39 38 40 41 42 CONECT 40 39 107 108 109 CONECT 41 39 110 CONECT 42 39 43 55 111 CONECT 43 42 44 CONECT 44 43 45 54 112 CONECT 45 44 46 113 114 CONECT 46 45 47 115 116 CONECT 47 46 48 52 117 CONECT 48 47 49 118 CONECT 49 48 50 51 CONECT 50 49 119 120 CONECT 51 49 CONECT 52 47 53 54 121 CONECT 53 52 122 123 124 CONECT 54 52 44 CONECT 55 42 56 57 125 CONECT 56 55 126 127 128 CONECT 57 55 37 CONECT 58 35 59 60 129 CONECT 59 58 130 CONECT 60 58 61 62 131 CONECT 61 60 132 133 134 CONECT 62 60 33 CONECT 63 32 64 65 CONECT 64 63 135 CONECT 65 63 66 29 CONECT 66 65 67 25 CONECT 67 66 CONECT 68 26 69 7 16 CONECT 69 68 136 CONECT 70 5 71 CONECT 71 70 72 73 137 CONECT 72 71 138 139 140 CONECT 73 71 74 3 141 CONECT 74 73 142 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 3 CONECT 79 4 CONECT 80 4 CONECT 81 5 CONECT 82 7 CONECT 83 8 CONECT 84 10 CONECT 85 10 CONECT 86 10 CONECT 87 11 CONECT 88 14 CONECT 89 14 CONECT 90 14 CONECT 91 17 CONECT 92 18 CONECT 93 21 CONECT 94 21 CONECT 95 21 CONECT 96 23 CONECT 97 24 CONECT 98 30 CONECT 99 31 CONECT 100 33 CONECT 101 34 CONECT 102 34 CONECT 103 35 CONECT 104 37 CONECT 105 38 CONECT 106 38 CONECT 107 40 CONECT 108 40 CONECT 109 40 CONECT 110 41 CONECT 111 42 CONECT 112 44 CONECT 113 45 CONECT 114 45 CONECT 115 46 CONECT 116 46 CONECT 117 47 CONECT 118 48 CONECT 119 50 CONECT 120 50 CONECT 121 52 CONECT 122 53 CONECT 123 53 CONECT 124 53 CONECT 125 55 CONECT 126 56 CONECT 127 56 CONECT 128 56 CONECT 129 58 CONECT 130 59 CONECT 131 60 CONECT 132 61 CONECT 133 61 CONECT 134 61 CONECT 135 64 CONECT 136 69 CONECT 137 71 CONECT 138 72 CONECT 139 72 CONECT 140 72 CONECT 141 73 CONECT 142 74 MASTER 0 0 0 0 0 0 0 0 142 0 298 0 END SMILES for NP0003338 (P371A2)[H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C([H])=C1[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)N([H])[H])C([H])([H])C4([H])[H])[C@](O[H])(C([H])([H])[H])C2([H])[H])C1([H])[H])[C@]1(O[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C2([H])[H])C([H])=C(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])O[H] INCHI for NP0003338 (P371A2)InChI=1S/C50H68N2O22/c1-18-14-31(73-33-16-29(65-9)38(55)21(4)68-33)49(63)37-36(43(60)46(71-24(7)54)50(49,64)44(18)70-23(6)53)42(59)35-26(41(37)58)11-10-25(40(35)57)28-15-30(39(56)20(3)66-28)72-34-17-48(8,62)45(22(5)69-34)74-32-13-12-27(19(2)67-32)52-47(51)61/h10-11,14,19-22,27-34,38-39,43-46,55-57,60,62-64H,12-13,15-17H2,1-9H3,(H3,51,52,61)/t19-,20-,21+,22-,27+,28-,29-,30-,31+,32+,33+,34+,38-,39-,43+,44-,45-,46+,48+,49-,50+/m1/s1 3D Structure for NP0003338 (P371A2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C50H68N2O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1049.0860 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1048.42637 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,4R,4aS,5S,6S,12bS)-5-(acetyloxy)-9-[(2R,4R,5R,6R)-4-{[(2S,4S,5R,6R)-5-{[(2S,5S,6R)-5-(carbamoylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-4a,6,8,12b-tetrahydroxy-1-{[(2S,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3-methyl-7,12-dioxo-1,4,4a,5,6,7,12,12b-octahydrotetraphen-4-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,4R,4aS,5S,6S,12bS)-5-(acetyloxy)-9-[(2R,4R,5R,6R)-4-{[(2S,4S,5R,6R)-5-{[(2S,5S,6R)-5-(carbamoylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-4a,6,8,12b-tetrahydroxy-1-{[(2S,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrotetraphen-4-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]1C[C@H](O[C@H]2C=C(C)[C@@H](OC(C)=O)[C@]3(O)[C@@H](OC(C)=O)[C@@H](O)C4=C(C(=O)C5=C(C(O)=C(C=C5)[C@H]5C[C@@H](O[C@H]6C[C@](C)(O)[C@H](O[C@H]7CC[C@H](NC(N)=O)[C@@H](C)O7)[C@@H](C)O6)[C@H](O)[C@@H](C)O5)C4=O)[C@]23O)O[C@@H](C)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H68N2O22/c1-18-14-31(73-33-16-29(65-9)38(55)21(4)68-33)49(63)37-36(43(60)46(71-24(7)54)50(49,64)44(18)70-23(6)53)42(59)35-26(41(37)58)11-10-25(40(35)57)28-15-30(39(56)20(3)66-28)72-34-17-48(8,62)45(22(5)69-34)74-32-13-12-27(19(2)67-32)52-47(51)61/h10-11,14,19-22,27-34,38-39,43-46,55-57,60,62-64H,12-13,15-17H2,1-9H3,(H3,51,52,61)/t19-,20-,21+,22-,27+,28-,29-,30-,31+,32+,33+,34+,38-,39-,43+,44-,45-,46+,48+,49-,50+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GJZPLIQVLNQTFZ-GRWLCLGFSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA015593 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8709521 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10534130 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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