Showing NP-Card for Vineomycin B2 (NP0015075)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 00:11:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:18:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0015075 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Vineomycin B2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Vineomycin B2 is found in Streptomyces. Vineomycin B2 was first documented in 2008 (PMID: 18785743). Based on a literature review very few articles have been published on 4-{1,5-dihydroxy-6-[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-9,10-dioxo-9,10-dihydroanthracen-2-yl}-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]oxan-2-yl}oxy)butanoic acid (PMID: 28223690) (PMID: 24074200). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0015075 (Vineomycin B2)
Mrv1652307042107093D
125132 0 0 0 0 999 V2000
-14.2680 4.1929 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6328 2.8453 0.3032 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.0097 2.4996 1.4741 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2485 1.3757 1.4823 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.0050 1.5121 0.8579 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9370 1.1654 1.6640 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9948 2.2889 1.9213 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8291 2.4122 1.0118 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5630 1.2180 0.1963 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4215 0.4906 0.5018 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4341 0.5405 -0.4735 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3748 -0.8548 -1.0596 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4735 -1.6271 -0.7225 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0603 -1.5260 -0.6832 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9987 -0.6324 -1.2865 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6843 -1.2725 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4873 -2.3983 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2491 -2.9886 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3018 -1.3639 -1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5437 -0.7574 -1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7450 0.3627 -2.5164 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8813 -0.8609 -2.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8248 0.1600 -3.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.5050 1.0679 1.1956 O 0 0 0 0 0 0 0 0 0 0 0 0
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14.0719 3.6934 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3173 2.2903 0.8502 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2190 0.5666 1.4117 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5013 1.2706 2.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.2233 -0.0448 1.0843 C 0 0 1 0 0 0 0 0 0 0 0 0
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-15.2032 4.7580 -0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.9014 -2.6060 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1854 -4.1141 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9759 -4.7336 -0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8425 -3.4085 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9213 -2.6913 -4.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3524 -1.5085 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8909 -0.1933 -2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.0130 1.7260 -1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2375 1.8124 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9899 2.5030 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6471 3.0313 1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2238 1.3037 3.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4457 1.9646 4.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5172 4.2257 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5236 4.1557 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.6629 -0.3742 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1791 1.9439 3.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6393 1.8635 2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.0413 -0.7617 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.8706 -0.8085 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
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20 23 1 0 0 0 0
23 24 2 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
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
30 36 1 6 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
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
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28 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
15 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
9 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
4 64 1 0 0 0 0
64 65 2 0 0 0 0
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66 67 2 0 0 0 0
66 2 1 0 0 0 0
62 6 1 0 0 0 0
59 11 1 0 0 0 0
21 16 1 0 0 0 0
55 25 1 0 0 0 0
56 19 1 0 0 0 0
52 37 1 0 0 0 0
49 42 1 0 0 0 0
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7 74 1 0 0 0 0
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M END
3D MOL for NP0015075 (Vineomycin B2)
RDKit 3D
125132 0 0 0 0 0 0 0 0999 V2000
-14.2680 4.1929 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6328 2.8453 0.3032 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.0097 2.4996 1.4741 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2485 1.3757 1.4823 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.0050 1.5121 0.8579 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9370 1.1654 1.6640 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9948 2.2889 1.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8291 2.4122 1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5630 1.2180 0.1963 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4215 0.4906 0.5018 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4341 0.5405 -0.4735 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3748 -0.8548 -1.0596 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4735 -1.6271 -0.7225 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0603 -1.5260 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9987 -0.6324 -1.2865 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6843 -1.2725 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4873 -2.3983 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2491 -2.9886 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1281 -2.4928 -0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3018 -1.3639 -1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5437 -0.7574 -1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7450 0.3627 -2.5164 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8813 -0.8609 -2.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8248 0.1600 -3.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1831 -1.5116 -2.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3100 -1.0530 -2.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5144 -1.6921 -2.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6377 -2.8374 -2.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9801 -3.4190 -1.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8901 -2.8644 -0.8795 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2526 -3.0580 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2025 -3.6239 -0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8944 -3.5081 -2.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.1538 1.3029 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2601 1.4443 0.7593 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5050 1.0679 1.1956 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2649 2.1056 1.7509 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7975 1.8160 3.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0205 2.1605 3.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8608 2.8589 2.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0802 3.0402 2.5576 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1005 3.3606 1.2552 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0719 3.6934 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3173 2.2903 0.8502 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2190 0.5666 1.4117 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5013 1.2706 2.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3068 0.1873 0.4218 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5535 -3.3260 -1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6277 -4.4575 -0.5180 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3447 -2.6329 -1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1660 -3.1487 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3154 -4.1812 -0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7242 0.6095 1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6147 0.3757 -0.0618 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2233 -0.0448 1.0843 C 0 0 1 0 0 0 0 0 0 0 0 0
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-15.2032 4.7580 -0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.3580 0.8503 2.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6755 2.2939 3.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6216 3.2339 1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0123 3.3263 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9550 2.7390 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3306 -2.8377 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0946 -3.8858 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.9424 -3.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1713 -0.1730 -3.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.9298 -4.5292 -1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2648 -2.5719 0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9014 -2.6060 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1854 -4.1141 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9759 -4.7336 -0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8425 -3.4085 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9213 -2.6913 -4.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3524 -1.5085 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8909 -0.1933 -2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0044 -0.6180 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0130 1.7260 -1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2375 1.8124 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9899 2.5030 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6471 3.0313 1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2238 1.3037 3.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4457 1.9646 4.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5172 4.2257 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5236 4.1557 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5499 2.7681 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8975 4.3425 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6629 -0.3742 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1791 1.9439 3.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6393 1.8635 2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1946 0.4813 3.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3780 -5.0604 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1053 2.1347 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4886 1.5060 2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5326 0.0821 1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7773 0.0325 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0413 -0.7617 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5377 -0.0894 2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8844 -1.6132 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9571 -1.1682 2.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8706 -0.8085 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0304 -0.3266 -0.8932 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 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
20 23 1 0
23 24 2 0
23 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
30 36 1 6
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
47 49 1 0
40 50 1 0
50 51 1 0
50 52 1 0
28 53 1 0
53 54 1 0
53 55 2 0
55 56 1 0
56 57 2 0
15 58 1 0
58 59 1 0
59 60 1 0
9 61 1 0
61 62 1 0
62 63 1 0
4 64 1 0
64 65 2 0
65 66 1 0
66 67 2 0
66 2 1 0
62 6 1 0
59 11 1 0
21 16 1 0
55 25 1 0
56 19 1 0
52 37 1 0
49 42 1 0
1 68 1 0
1 69 1 0
1 70 1 0
2 71 1 1
4 72 1 1
6 73 1 1
7 74 1 0
7 75 1 0
8 76 1 0
8 77 1 0
9 78 1 6
11 79 1 6
12 80 1 6
13 81 1 0
14 82 1 0
14 83 1 0
15 84 1 6
17 85 1 0
18 86 1 0
22 87 1 0
26 88 1 0
27 89 1 0
29 90 1 0
29 91 1 0
31 92 1 0
31 93 1 0
31 94 1 0
32 95 1 0
32 96 1 0
35 97 1 0
37 98 1 1
38 99 1 0
38100 1 0
39101 1 0
39102 1 0
40103 1 6
42104 1 1
43105 1 0
44106 1 0
47107 1 1
48108 1 0
48109 1 0
48110 1 0
50111 1 1
51112 1 0
51113 1 0
51114 1 0
54115 1 0
59116 1 1
60117 1 0
60118 1 0
60119 1 0
62120 1 6
63121 1 0
63122 1 0
63123 1 0
64124 1 0
65125 1 0
M END
3D SDF for NP0015075 (Vineomycin B2)
Mrv1652307042107093D
125132 0 0 0 0 999 V2000
-14.2680 4.1929 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6328 2.8453 0.3032 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.0097 2.4996 1.4741 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2485 1.3757 1.4823 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.0050 1.5121 0.8579 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9370 1.1654 1.6640 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9948 2.2889 1.9213 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8291 2.4122 1.0118 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5630 1.2180 0.1963 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4215 0.4906 0.5018 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4341 0.5405 -0.4735 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3748 -0.8548 -1.0596 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4735 -1.6271 -0.7225 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0603 -1.5260 -0.6832 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9987 -0.6324 -1.2865 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6843 -1.2725 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4873 -2.3983 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2491 -2.9886 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1281 -2.4928 -0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3018 -1.3639 -1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5437 -0.7574 -1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7450 0.3627 -2.5164 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8813 -0.8609 -2.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8248 0.1600 -3.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1831 -1.5116 -2.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3100 -1.0530 -2.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5144 -1.6921 -2.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6377 -2.8374 -2.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9801 -3.4190 -1.9297 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8901 -2.8644 -0.8795 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2526 -3.0580 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2025 -3.6239 -0.9401 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8944 -3.5081 -2.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9222 -4.2316 -2.4002 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5258 -2.6714 -3.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0381 -1.5057 -1.1633 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8953 -0.8173 -0.3569 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0264 -0.1628 -1.1285 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1538 1.3029 -0.7670 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2601 1.4443 0.7593 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5050 1.0679 1.1956 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2649 2.1056 1.7509 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7975 1.8160 3.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0205 2.1605 3.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8608 2.8589 2.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0802 3.0402 2.5576 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1005 3.3606 1.2552 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0719 3.6934 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3173 2.2903 0.8502 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2190 0.5666 1.4117 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5013 1.2706 2.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3068 0.1873 0.4218 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5535 -3.3260 -1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6277 -4.4575 -0.5180 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3447 -2.6329 -1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1660 -3.1487 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3154 -4.1812 -0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0663 0.6489 -0.8419 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1018 0.9940 -0.0165 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7242 0.6095 1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6147 0.3757 -0.0618 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2233 -0.0448 1.0843 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3435 -0.7259 2.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8955 0.1988 0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5327 0.4251 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5167 1.8284 -0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4139 2.1385 -1.9612 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.2032 4.7580 -0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6949 4.7821 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7190 4.1055 -1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7425 2.8649 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1197 1.0361 2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3580 0.8503 2.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6755 2.2939 3.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6216 3.2339 1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0123 3.3263 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9550 2.7390 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3013 1.6400 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7537 1.2142 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4117 -0.7543 -2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3246 -2.5236 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9776 -1.7113 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0244 -2.4869 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2120 -0.6427 -2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3306 -2.8377 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0946 -3.8858 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.9424 -3.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1713 -0.1730 -3.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3623 -1.3129 -3.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4460 -3.3587 -2.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9298 -4.5292 -1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2648 -2.5719 0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9014 -2.6060 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1854 -4.1141 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9759 -4.7336 -0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8425 -3.4085 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9213 -2.6913 -4.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3524 -1.5085 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8909 -0.1933 -2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0044 -0.6180 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0130 1.7260 -1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2375 1.8124 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9899 2.5030 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6471 3.0313 1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2238 1.3037 3.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4457 1.9646 4.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5172 4.2257 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5236 4.1557 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5499 2.7681 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8975 4.3425 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6629 -0.3742 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1791 1.9439 3.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6393 1.8635 2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1946 0.4813 3.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3780 -5.0604 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1053 2.1347 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4886 1.5060 2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5326 0.0821 1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7773 0.0325 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0413 -0.7617 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5377 -0.0894 2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8844 -1.6132 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9571 -1.1682 2.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8706 -0.8085 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0304 -0.3266 -0.8932 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 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
20 23 1 0 0 0 0
23 24 2 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
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
30 36 1 6 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
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
40 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
28 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
15 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
9 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
4 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 2 1 0 0 0 0
62 6 1 0 0 0 0
59 11 1 0 0 0 0
21 16 1 0 0 0 0
55 25 1 0 0 0 0
56 19 1 0 0 0 0
52 37 1 0 0 0 0
49 42 1 0 0 0 0
1 68 1 0 0 0 0
1 69 1 0 0 0 0
1 70 1 0 0 0 0
2 71 1 1 0 0 0
4 72 1 1 0 0 0
6 73 1 1 0 0 0
7 74 1 0 0 0 0
7 75 1 0 0 0 0
8 76 1 0 0 0 0
8 77 1 0 0 0 0
9 78 1 6 0 0 0
11 79 1 6 0 0 0
12 80 1 6 0 0 0
13 81 1 0 0 0 0
14 82 1 0 0 0 0
14 83 1 0 0 0 0
15 84 1 6 0 0 0
17 85 1 0 0 0 0
18 86 1 0 0 0 0
22 87 1 0 0 0 0
26 88 1 0 0 0 0
27 89 1 0 0 0 0
29 90 1 0 0 0 0
29 91 1 0 0 0 0
31 92 1 0 0 0 0
31 93 1 0 0 0 0
31 94 1 0 0 0 0
32 95 1 0 0 0 0
32 96 1 0 0 0 0
35 97 1 0 0 0 0
37 98 1 1 0 0 0
38 99 1 0 0 0 0
38100 1 0 0 0 0
39101 1 0 0 0 0
39102 1 0 0 0 0
40103 1 6 0 0 0
42104 1 1 0 0 0
43105 1 0 0 0 0
44106 1 0 0 0 0
47107 1 1 0 0 0
48108 1 0 0 0 0
48109 1 0 0 0 0
48110 1 0 0 0 0
50111 1 1 0 0 0
51112 1 0 0 0 0
51113 1 0 0 0 0
51114 1 0 0 0 0
54115 1 0 0 0 0
59116 1 1 0 0 0
60117 1 0 0 0 0
60118 1 0 0 0 0
60119 1 0 0 0 0
62120 1 6 0 0 0
63121 1 0 0 0 0
63122 1 0 0 0 0
63123 1 0 0 0 0
64124 1 0 0 0 0
65125 1 0 0 0 0
M END
> <DATABASE_ID>
NP0015075
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@](O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C(=O)C([H])=C2[H])C([H])([H])[H])C([H])([H])C1([H])[H])(C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C2C(=O)C3=C(O[H])C(=C([H])C([H])=C3C(=O)C2=C1O[H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]3([H])O[C@]([H])(C(=O)C([H])=C3[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C49H58O18/c1-22-31(50)11-15-38(60-22)64-34-13-17-40(62-24(34)3)66-48-26(5)59-36(19-33(48)52)28-9-10-30-43(45(28)56)47(58)29-8-7-27(44(55)42(29)46(30)57)20-49(6,21-37(53)54)67-41-18-14-35(25(4)63-41)65-39-16-12-32(51)23(2)61-39/h7-12,15-16,22-26,33-36,38-41,48,52,55-56H,13-14,17-21H2,1-6H3,(H,53,54)/t22-,23+,24-,25+,26+,33+,34+,35-,36+,38+,39-,40+,41-,48-,49-/m0/s1
> <INCHI_KEY>
NIXHEPPGVVKFMQ-UHFFFAOYSA-N
> <FORMULA>
C49H58O18
> <MOLECULAR_WEIGHT>
934.985
> <EXACT_MASS>
934.362315028
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
125
> <JCHEM_AVERAGE_POLARIZABILITY>
99.47544176677316
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S)-4-{1,5-dihydroxy-6-[(2R,4R,5R,6R)-4-hydroxy-6-methyl-5-{[(2R,5R,6S)-6-methyl-5-{[(2S,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-9,10-dioxo-9,10-dihydroanthracen-2-yl}-3-methyl-3-{[(2S,5S,6R)-6-methyl-5-{[(2R,6R)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}butanoic acid
> <ALOGPS_LOGP>
3.50
> <JCHEM_LOGP>
7.297112798000002
> <ALOGPS_LOGS>
-4.93
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.594020661012177
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.492885081296653
> <JCHEM_PKA_STRONGEST_BASIC>
-3.229446392810278
> <JCHEM_POLAR_SURFACE_AREA>
249.33999999999992
> <JCHEM_REFRACTIVITY>
236.37660000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.09e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-4-{1,5-dihydroxy-6-[(2R,4R,5R,6R)-4-hydroxy-6-methyl-5-{[(2R,5R,6S)-6-methyl-5-{[(2S,6S)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-methyl-3-{[(2S,5S,6R)-6-methyl-5-{[(2R,6R)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0015075 (Vineomycin B2)
RDKit 3D
125132 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0015075 (Vineomycin B2)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -14.268 4.193 -0.234 0.00 0.00 C+0 HETATM 2 C UNK 0 -14.633 2.845 0.303 0.00 0.00 C+0 HETATM 3 O UNK 0 -14.010 2.500 1.474 0.00 0.00 O+0 HETATM 4 C UNK 0 -13.248 1.376 1.482 0.00 0.00 C+0 HETATM 5 O UNK 0 -12.005 1.512 0.858 0.00 0.00 O+0 HETATM 6 C UNK 0 -10.937 1.165 1.664 0.00 0.00 C+0 HETATM 7 C UNK 0 -9.995 2.289 1.921 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.829 2.412 1.012 0.00 0.00 C+0 HETATM 9 C UNK 0 -8.563 1.218 0.196 0.00 0.00 C+0 HETATM 10 O UNK 0 -7.422 0.491 0.502 0.00 0.00 O+0 HETATM 11 C UNK 0 -6.434 0.541 -0.474 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.375 -0.855 -1.060 0.00 0.00 C+0 HETATM 13 O UNK 0 -7.473 -1.627 -0.723 0.00 0.00 O+0 HETATM 14 C UNK 0 -5.060 -1.526 -0.683 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.999 -0.632 -1.287 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.684 -1.272 -1.110 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.487 -2.398 -0.345 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.249 -2.989 -0.221 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.128 -2.493 -0.855 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.302 -1.364 -1.626 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.544 -0.757 -1.759 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.745 0.363 -2.516 0.00 0.00 O+0 HETATM 23 C UNK 0 0.881 -0.861 -2.318 0.00 0.00 C+0 HETATM 24 O UNK 0 0.825 0.160 -3.041 0.00 0.00 O+0 HETATM 25 C UNK 0 2.183 -1.512 -2.207 0.00 0.00 C+0 HETATM 26 C UNK 0 3.310 -1.053 -2.893 0.00 0.00 C+0 HETATM 27 C UNK 0 4.514 -1.692 -2.801 0.00 0.00 C+0 HETATM 28 C UNK 0 4.638 -2.837 -2.003 0.00 0.00 C+0 HETATM 29 C UNK 0 5.980 -3.419 -1.930 0.00 0.00 C+0 HETATM 30 C UNK 0 6.890 -2.864 -0.880 0.00 0.00 C+0 HETATM 31 C UNK 0 6.253 -3.058 0.488 0.00 0.00 C+0 HETATM 32 C UNK 0 8.203 -3.624 -0.940 0.00 0.00 C+0 HETATM 33 C UNK 0 8.894 -3.508 -2.206 0.00 0.00 C+0 HETATM 34 O UNK 0 9.922 -4.232 -2.400 0.00 0.00 O+0 HETATM 35 O UNK 0 8.526 -2.671 -3.213 0.00 0.00 O+0 HETATM 36 O UNK 0 7.038 -1.506 -1.163 0.00 0.00 O+0 HETATM 37 C UNK 0 7.895 -0.817 -0.357 0.00 0.00 C+0 HETATM 38 C UNK 0 9.026 -0.163 -1.129 0.00 0.00 C+0 HETATM 39 C UNK 0 9.154 1.303 -0.767 0.00 0.00 C+0 HETATM 40 C UNK 0 9.260 1.444 0.759 0.00 0.00 C+0 HETATM 41 O UNK 0 10.505 1.068 1.196 0.00 0.00 O+0 HETATM 42 C UNK 0 11.265 2.106 1.751 0.00 0.00 C+0 HETATM 43 C UNK 0 11.797 1.816 3.081 0.00 0.00 C+0 HETATM 44 C UNK 0 13.021 2.160 3.442 0.00 0.00 C+0 HETATM 45 C UNK 0 13.861 2.859 2.455 0.00 0.00 C+0 HETATM 46 O UNK 0 15.080 3.040 2.558 0.00 0.00 O+0 HETATM 47 C UNK 0 13.101 3.361 1.255 0.00 0.00 C+0 HETATM 48 C UNK 0 14.072 3.693 0.141 0.00 0.00 C+0 HETATM 49 O UNK 0 12.317 2.290 0.850 0.00 0.00 O+0 HETATM 50 C UNK 0 8.219 0.567 1.412 0.00 0.00 C+0 HETATM 51 C UNK 0 7.501 1.271 2.529 0.00 0.00 C+0 HETATM 52 O UNK 0 7.307 0.187 0.422 0.00 0.00 O+0 HETATM 53 C UNK 0 3.554 -3.326 -1.309 0.00 0.00 C+0 HETATM 54 O UNK 0 3.628 -4.457 -0.518 0.00 0.00 O+0 HETATM 55 C UNK 0 2.345 -2.633 -1.439 0.00 0.00 C+0 HETATM 56 C UNK 0 1.166 -3.149 -0.737 0.00 0.00 C+0 HETATM 57 O UNK 0 1.315 -4.181 -0.027 0.00 0.00 O+0 HETATM 58 O UNK 0 -4.066 0.649 -0.842 0.00 0.00 O+0 HETATM 59 C UNK 0 -5.102 0.994 -0.017 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.724 0.610 1.389 0.00 0.00 C+0 HETATM 61 O UNK 0 -9.615 0.376 -0.062 0.00 0.00 O+0 HETATM 62 C UNK 0 -10.223 -0.045 1.084 0.00 0.00 C+0 HETATM 63 C UNK 0 -9.344 -0.726 2.073 0.00 0.00 C+0 HETATM 64 C UNK 0 -13.896 0.199 0.816 0.00 0.00 C+0 HETATM 65 C UNK 0 -14.533 0.425 -0.317 0.00 0.00 C+0 HETATM 66 C UNK 0 -14.517 1.828 -0.769 0.00 0.00 C+0 HETATM 67 O UNK 0 -14.414 2.139 -1.961 0.00 0.00 O+0 HETATM 68 H UNK 0 -15.203 4.758 -0.463 0.00 0.00 H+0 HETATM 69 H UNK 0 -13.695 4.782 0.505 0.00 0.00 H+0 HETATM 70 H UNK 0 -13.719 4.106 -1.212 0.00 0.00 H+0 HETATM 71 H UNK 0 -15.742 2.865 0.554 0.00 0.00 H+0 HETATM 72 H UNK 0 -13.120 1.036 2.546 0.00 0.00 H+0 HETATM 73 H UNK 0 -11.358 0.850 2.645 0.00 0.00 H+0 HETATM 74 H UNK 0 -9.675 2.294 3.015 0.00 0.00 H+0 HETATM 75 H UNK 0 -10.622 3.234 1.866 0.00 0.00 H+0 HETATM 76 H UNK 0 -9.012 3.326 0.359 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.955 2.739 1.633 0.00 0.00 H+0 HETATM 78 H UNK 0 -8.301 1.640 -0.851 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.754 1.214 -1.326 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.412 -0.754 -2.186 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.325 -2.524 -1.119 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.978 -1.711 0.379 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.024 -2.487 -1.224 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.212 -0.643 -2.395 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.331 -2.838 0.175 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.095 -3.886 0.392 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.214 0.942 -3.059 0.00 0.00 H+0 HETATM 88 H UNK 0 3.171 -0.173 -3.489 0.00 0.00 H+0 HETATM 89 H UNK 0 5.362 -1.313 -3.341 0.00 0.00 H+0 HETATM 90 H UNK 0 6.446 -3.359 -2.949 0.00 0.00 H+0 HETATM 91 H UNK 0 5.930 -4.529 -1.744 0.00 0.00 H+0 HETATM 92 H UNK 0 5.265 -2.572 0.460 0.00 0.00 H+0 HETATM 93 H UNK 0 6.901 -2.606 1.285 0.00 0.00 H+0 HETATM 94 H UNK 0 6.185 -4.114 0.727 0.00 0.00 H+0 HETATM 95 H UNK 0 7.976 -4.734 -0.808 0.00 0.00 H+0 HETATM 96 H UNK 0 8.842 -3.409 -0.051 0.00 0.00 H+0 HETATM 97 H UNK 0 8.921 -2.691 -4.141 0.00 0.00 H+0 HETATM 98 H UNK 0 8.352 -1.508 0.378 0.00 0.00 H+0 HETATM 99 H UNK 0 8.891 -0.193 -2.226 0.00 0.00 H+0 HETATM 100 H UNK 0 10.004 -0.618 -0.897 0.00 0.00 H+0 HETATM 101 H UNK 0 10.013 1.726 -1.272 0.00 0.00 H+0 HETATM 102 H UNK 0 8.238 1.812 -1.119 0.00 0.00 H+0 HETATM 103 H UNK 0 8.990 2.503 0.947 0.00 0.00 H+0 HETATM 104 H UNK 0 10.647 3.031 1.712 0.00 0.00 H+0 HETATM 105 H UNK 0 11.224 1.304 3.861 0.00 0.00 H+0 HETATM 106 H UNK 0 13.446 1.965 4.413 0.00 0.00 H+0 HETATM 107 H UNK 0 12.517 4.226 1.579 0.00 0.00 H+0 HETATM 108 H UNK 0 13.524 4.156 -0.677 0.00 0.00 H+0 HETATM 109 H UNK 0 14.550 2.768 -0.256 0.00 0.00 H+0 HETATM 110 H UNK 0 14.898 4.343 0.522 0.00 0.00 H+0 HETATM 111 H UNK 0 8.663 -0.374 1.803 0.00 0.00 H+0 HETATM 112 H UNK 0 8.179 1.944 3.070 0.00 0.00 H+0 HETATM 113 H UNK 0 6.639 1.863 2.165 0.00 0.00 H+0 HETATM 114 H UNK 0 7.195 0.481 3.274 0.00 0.00 H+0 HETATM 115 H UNK 0 4.378 -5.060 -0.355 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.105 2.135 -0.004 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.489 1.506 2.034 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.533 0.082 1.928 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.777 0.033 1.401 0.00 0.00 H+0 HETATM 120 H UNK 0 -11.041 -0.762 0.765 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.538 -0.089 2.460 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.884 -1.613 1.597 0.00 0.00 H+0 HETATM 123 H UNK 0 -9.957 -1.168 2.916 0.00 0.00 H+0 HETATM 124 H UNK 0 -13.871 -0.809 1.205 0.00 0.00 H+0 HETATM 125 H UNK 0 -15.030 -0.327 -0.893 0.00 0.00 H+0 CONECT 1 2 68 69 70 CONECT 2 1 3 66 71 CONECT 3 2 4 CONECT 4 3 5 64 72 CONECT 5 4 6 CONECT 6 5 7 62 73 CONECT 7 6 8 74 75 CONECT 8 7 9 76 77 CONECT 9 8 10 61 78 CONECT 10 9 11 CONECT 11 10 12 59 79 CONECT 12 11 13 14 80 CONECT 13 12 81 CONECT 14 12 15 82 83 CONECT 15 14 16 58 84 CONECT 16 15 17 21 CONECT 17 16 18 85 CONECT 18 17 19 86 CONECT 19 18 20 56 CONECT 20 19 21 23 CONECT 21 20 22 16 CONECT 22 21 87 CONECT 23 20 24 25 CONECT 24 23 CONECT 25 23 26 55 CONECT 26 25 27 88 CONECT 27 26 28 89 CONECT 28 27 29 53 CONECT 29 28 30 90 91 CONECT 30 29 31 32 36 CONECT 31 30 92 93 94 CONECT 32 30 33 95 96 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 97 CONECT 36 30 37 CONECT 37 36 38 52 98 CONECT 38 37 39 99 100 CONECT 39 38 40 101 102 CONECT 40 39 41 50 103 CONECT 41 40 42 CONECT 42 41 43 49 104 CONECT 43 42 44 105 CONECT 44 43 45 106 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 49 107 CONECT 48 47 108 109 110 CONECT 49 47 42 CONECT 50 40 51 52 111 CONECT 51 50 112 113 114 CONECT 52 50 37 CONECT 53 28 54 55 CONECT 54 53 115 CONECT 55 53 56 25 CONECT 56 55 57 19 CONECT 57 56 CONECT 58 15 59 CONECT 59 58 60 11 116 CONECT 60 59 117 118 119 CONECT 61 9 62 CONECT 62 61 63 6 120 CONECT 63 62 121 122 123 CONECT 64 4 65 124 CONECT 65 64 66 125 CONECT 66 65 67 2 CONECT 67 66 CONECT 68 1 CONECT 69 1 CONECT 70 1 CONECT 71 2 CONECT 72 4 CONECT 73 6 CONECT 74 7 CONECT 75 7 CONECT 76 8 CONECT 77 8 CONECT 78 9 CONECT 79 11 CONECT 80 12 CONECT 81 13 CONECT 82 14 CONECT 83 14 CONECT 84 15 CONECT 85 17 CONECT 86 18 CONECT 87 22 CONECT 88 26 CONECT 89 27 CONECT 90 29 CONECT 91 29 CONECT 92 31 CONECT 93 31 CONECT 94 31 CONECT 95 32 CONECT 96 32 CONECT 97 35 CONECT 98 37 CONECT 99 38 CONECT 100 38 CONECT 101 39 CONECT 102 39 CONECT 103 40 CONECT 104 42 CONECT 105 43 CONECT 106 44 CONECT 107 47 CONECT 108 48 CONECT 109 48 CONECT 110 48 CONECT 111 50 CONECT 112 51 CONECT 113 51 CONECT 114 51 CONECT 115 54 CONECT 116 59 CONECT 117 60 CONECT 118 60 CONECT 119 60 CONECT 120 62 CONECT 121 63 CONECT 122 63 CONECT 123 63 CONECT 124 64 CONECT 125 65 MASTER 0 0 0 0 0 0 0 0 125 0 264 0 END SMILES for NP0015075 (Vineomycin B2)[H]OC(=O)C([H])([H])[C@](O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C(=O)C([H])=C2[H])C([H])([H])[H])C([H])([H])C1([H])[H])(C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C2C(=O)C3=C(O[H])C(=C([H])C([H])=C3C(=O)C2=C1O[H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]3([H])O[C@]([H])(C(=O)C([H])=C3[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[H])C1([H])[H] INCHI for NP0015075 (Vineomycin B2)InChI=1S/C49H58O18/c1-22-31(50)11-15-38(60-22)64-34-13-17-40(62-24(34)3)66-48-26(5)59-36(19-33(48)52)28-9-10-30-43(45(28)56)47(58)29-8-7-27(44(55)42(29)46(30)57)20-49(6,21-37(53)54)67-41-18-14-35(25(4)63-41)65-39-16-12-32(51)23(2)61-39/h7-12,15-16,22-26,33-36,38-41,48,52,55-56H,13-14,17-21H2,1-6H3,(H,53,54)/t22-,23+,24-,25+,26+,33+,34+,35-,36+,38+,39-,40+,41-,48-,49-/m0/s1 3D Structure for NP0015075 (Vineomycin B2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C49H58O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 934.9850 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 934.36232 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S)-4-{1,5-dihydroxy-6-[(2R,4R,5R,6R)-4-hydroxy-6-methyl-5-{[(2R,5R,6S)-6-methyl-5-{[(2S,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-9,10-dioxo-9,10-dihydroanthracen-2-yl}-3-methyl-3-{[(2S,5S,6R)-6-methyl-5-{[(2R,6R)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S)-4-{1,5-dihydroxy-6-[(2R,4R,5R,6R)-4-hydroxy-6-methyl-5-{[(2R,5R,6S)-6-methyl-5-{[(2S,6S)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-9,10-dioxoanthracen-2-yl}-3-methyl-3-{[(2S,5S,6R)-6-methyl-5-{[(2R,6R)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(CCC1OC1OC(C)C(=O)C=C1)OC1C(C)OC(CC1O)C1=C(O)C2=C(C=C1)C(=O)C1=C(C=CC(CC(C)(CC(O)=O)OC3CCC(OC4OC(C)C(=O)C=C4)C(C)O3)=C1O)C2=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H58O18/c1-22-31(50)11-15-38(60-22)64-34-13-17-40(62-24(34)3)66-48-26(5)59-36(19-33(48)52)28-9-10-30-43(45(28)56)47(58)29-8-7-27(44(55)42(29)46(30)57)20-49(6,21-37(53)54)67-41-18-14-35(25(4)63-41)65-39-16-12-32(51)23(2)61-39/h7-12,15-16,22-26,33-36,38-41,48,52,55-56H,13-14,17-21H2,1-6H3,(H,53,54) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NIXHEPPGVVKFMQ-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA010401 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444165 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 78174182 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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