Showing NP-Card for 21,22-en-9-hydroxybafilomycin D (NP0016995)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:50:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:24:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0016995 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 21,22-en-9-hydroxybafilomycin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 21,22-en-9-hydroxybafilomycin D is found in Streptomyces sp. HZP-2216E. 21,22-en-9-hydroxybafilomycin D was first documented in 2017 (PMID: 28923323). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0016995 (21,22-en-9-hydroxybafilomycin D)
Mrv1652307042107243D
100100 0 0 0 0 999 V2000
-1.6537 -4.6668 1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9507 -3.4442 1.6690 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6883 -2.2526 1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2868 -1.7169 2.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1145 -0.5414 2.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6732 0.6245 3.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3181 -0.3718 1.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9874 -1.3949 1.1147 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1262 -1.9599 1.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7343 -0.6237 0.0032 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8352 0.0225 0.5132 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7558 0.3413 -0.6932 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4257 -0.3347 -2.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3040 1.6869 -0.9369 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3249 1.9327 -2.3334 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7921 2.8262 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4641 3.2011 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3773 0.2811 -1.7038 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7378 1.2016 -2.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9579 -2.8543 -0.8174 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0215 -4.8611 0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5311 -4.6383 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9992 -5.4786 1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4708 0.7741 4.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8377 -1.2413 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3971 -0.6685 -2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9509 0.3383 -2.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4121 1.6233 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8274 2.7717 -2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3572 2.6053 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6256 4.2925 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7114 2.9557 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5908 4.4890 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2401 4.0772 -2.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5137 2.6623 -2.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0881 1.8007 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6121 2.0063 1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5784 3.2646 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3275 -0.2702 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6436 2.0620 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8195 1.1597 -2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1760 1.5954 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8684 -0.5472 -2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5588 -2.2713 -3.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1043 -2.7896 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2073 0.6973 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9906 0.1731 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.4066 -1.9023 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.4713 -0.6628 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2581 1.0841 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0450 0.4262 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3426 1.1801 0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4284 -1.2717 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1917 -0.7614 3.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1060 -2.4470 2.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
10 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
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
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27 28 1 0 0 0 0
27 29 1 0 0 0 0
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40 95 1 0 0 0 0
40 96 1 0 0 0 0
40 97 1 0 0 0 0
41 98 1 0 0 0 0
41 99 1 0 0 0 0
41100 1 0 0 0 0
M END
3D MOL for NP0016995 (21,22-en-9-hydroxybafilomycin D)
RDKit 3D
100100 0 0 0 0 0 0 0 0999 V2000
-1.6537 -4.6668 1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9507 -3.4442 1.6690 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6883 -2.2526 1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2868 -1.7169 2.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1145 -0.5414 2.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6732 0.6245 3.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3181 -0.3718 1.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9874 -1.3949 1.1147 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1262 -1.9599 1.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7343 -0.6237 0.0032 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8352 0.0225 0.5132 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7558 0.3413 -0.6932 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4257 -0.3347 -2.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3040 1.6869 -0.9369 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3249 1.9327 -2.3334 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7921 2.8262 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4641 3.2011 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7777 3.6207 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1028 0.4039 -1.2591 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.0073 -1.2247 0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7711 -0.0529 -0.9339 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3622 1.2271 -1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1268 -1.2275 -1.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2579 -2.0080 -2.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5109 -1.4628 -2.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3915 -1.9295 -1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0215 -4.8611 0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1287 -2.2265 3.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4708 0.7741 4.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7054 1.5666 2.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7496 0.4791 3.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8877 0.5663 2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3758 -2.1886 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7169 -2.6019 2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8465 -2.4949 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.1760 1.5954 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.5588 -2.2713 -3.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1043 -2.7896 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2073 0.6973 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9906 0.1731 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8370 -0.4655 -2.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.4852 -3.7679 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4713 -0.6628 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2581 1.0841 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0450 0.4262 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3426 1.1801 0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4284 -1.2717 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1917 -0.7614 3.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1060 -2.4470 2.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
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43 44 2 0
43 3 1 0
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12 59 1 1
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41100 1 0
M END
3D SDF for NP0016995 (21,22-en-9-hydroxybafilomycin D)
Mrv1652307042107243D
100100 0 0 0 0 999 V2000
-1.6537 -4.6668 1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9507 -3.4442 1.6690 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6883 -2.2526 1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2868 -1.7169 2.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1145 -0.5414 2.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6732 0.6245 3.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3181 -0.3718 1.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9874 -1.3949 1.1147 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1262 -1.9599 1.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7343 -0.6237 0.0032 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8352 0.0225 0.5132 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7558 0.3413 -0.6932 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4257 -0.3347 -2.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3040 1.6869 -0.9369 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3249 1.9327 -2.3334 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7921 2.8262 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4641 3.2011 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7777 3.6207 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0033 3.4484 -1.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9711 2.6794 -1.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3554 1.8059 -0.7796 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2241 2.4466 -0.2660 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4081 2.8653 1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1028 0.4039 -1.2591 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3773 0.2811 -1.7038 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7378 1.2016 -2.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3147 0.0044 -0.6221 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0073 -1.2247 0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7711 -0.0529 -0.9339 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3622 1.2271 -1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1268 -1.2275 -1.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2579 -2.0080 -2.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5109 -1.4628 -2.2207 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3915 -1.9295 -1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5376 -1.2817 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9256 -0.1064 -1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3816 -1.7670 0.2795 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9607 -3.0276 0.6906 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4675 -0.8110 1.4126 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0577 0.5212 1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3603 -1.4061 2.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3723 -0.5970 -0.4106 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6594 -1.8225 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9579 -2.8543 -0.8174 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0215 -4.8611 0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5311 -4.6383 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9992 -5.4786 1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1287 -2.2265 3.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4708 0.7741 4.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7054 1.5666 2.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7496 0.4791 3.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3971 -0.6685 -2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8274 2.7717 -2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3572 2.6053 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6256 4.2925 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7114 2.9557 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5908 4.4890 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2401 4.0772 -2.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6121 2.0063 1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5784 3.2646 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1331 3.6798 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6224 0.3705 -2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2970 -0.7618 -2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7158 0.9482 -3.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7419 2.2747 -2.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0261 1.1167 -3.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2391 0.7310 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4003 -1.3107 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3275 -0.2702 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6436 2.0620 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8195 1.1597 -2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1760 1.5954 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8684 -0.5472 -2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5588 -2.2713 -3.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1043 -2.7896 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2073 0.6973 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9906 0.1731 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8370 -0.4655 -2.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4066 -1.9023 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4852 -3.7679 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4713 -0.6628 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2581 1.0841 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0450 0.4262 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3426 1.1801 0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4284 -1.2717 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1917 -0.7614 3.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1060 -2.4470 2.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
10 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
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
24 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 3 1 0 0 0 0
1 45 1 0 0 0 0
1 46 1 0 0 0 0
1 47 1 0 0 0 0
4 48 1 0 0 0 0
6 49 1 0 0 0 0
6 50 1 0 0 0 0
6 51 1 0 0 0 0
7 52 1 0 0 0 0
8 53 1 6 0 0 0
9 54 1 0 0 0 0
9 55 1 0 0 0 0
9 56 1 0 0 0 0
10 57 1 6 0 0 0
11 58 1 0 0 0 0
12 59 1 1 0 0 0
13 60 1 0 0 0 0
13 61 1 0 0 0 0
13 62 1 0 0 0 0
14 63 1 1 0 0 0
15 64 1 0 0 0 0
17 65 1 0 0 0 0
17 66 1 0 0 0 0
17 67 1 0 0 0 0
18 68 1 0 0 0 0
19 69 1 0 0 0 0
20 70 1 0 0 0 0
21 71 1 1 0 0 0
23 72 1 0 0 0 0
23 73 1 0 0 0 0
23 74 1 0 0 0 0
24 75 1 6 0 0 0
25 76 1 6 0 0 0
26 77 1 0 0 0 0
26 78 1 0 0 0 0
26 79 1 0 0 0 0
27 80 1 1 0 0 0
28 81 1 0 0 0 0
29 82 1 1 0 0 0
30 83 1 0 0 0 0
30 84 1 0 0 0 0
30 85 1 0 0 0 0
33 86 1 0 0 0 0
33 87 1 0 0 0 0
34 88 1 0 0 0 0
36 89 1 0 0 0 0
36 90 1 0 0 0 0
36 91 1 0 0 0 0
37 92 1 6 0 0 0
38 93 1 0 0 0 0
39 94 1 1 0 0 0
40 95 1 0 0 0 0
40 96 1 0 0 0 0
40 97 1 0 0 0 0
41 98 1 0 0 0 0
41 99 1 0 0 0 0
41100 1 0 0 0 0
M END
> <DATABASE_ID>
NP0016995
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C(=C(/[H])C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C(OC([H])([H])[H])=C(\[H])/C(=C([H])\[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])\C(=C(\[H])/C(/[H])=C([H])\[C@]1([H])OC([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C35H56O9/c1-19(2)30(37)22(5)15-16-27(36)24(7)33(40)26(9)34-28(42-10)14-12-13-21(4)31(38)25(8)32(39)23(6)17-20(3)18-29(43-11)35(41)44-34/h12-15,17-19,23-26,28,30-34,37-40H,16H2,1-11H3/b14-12-,20-17-,21-13-,22-15+,29-18+/t23-,24-,25+,26+,28+,30-,31-,32-,33+,34-/m1/s1
> <INCHI_KEY>
UFPCKJJATJLHFX-ZMVXFSAESA-N
> <FORMULA>
C35H56O9
> <MOLECULAR_WEIGHT>
620.824
> <EXACT_MASS>
620.392433383
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
100
> <JCHEM_AVERAGE_POLARIZABILITY>
68.71991252462807
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3E,5Z,7R,8R,9R,10S,11Z,13Z,15S,16R)-16-[(3R,4S,7E,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-7-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
> <ALOGPS_LOGP>
3.99
> <JCHEM_LOGP>
4.194929020666667
> <ALOGPS_LOGS>
-4.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.37090551386655
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.876107097141208
> <JCHEM_PKA_STRONGEST_BASIC>
-1.1784110677271364
> <JCHEM_POLAR_SURFACE_AREA>
142.75
> <JCHEM_REFRACTIVITY>
176.87360000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.29e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3E,5Z,7R,8R,9R,10S,11Z,13Z,15S,16R)-16-[(3R,4S,7E,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-7-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0016995 (21,22-en-9-hydroxybafilomycin D)
RDKit 3D
100100 0 0 0 0 0 0 0 0999 V2000
-1.6537 -4.6668 1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9507 -3.4442 1.6690 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6883 -2.2526 1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2868 -1.7169 2.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1145 -0.5414 2.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6732 0.6245 3.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3181 -0.3718 1.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9874 -1.3949 1.1147 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1262 -1.9599 1.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7343 -0.6237 0.0032 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8352 0.0225 0.5132 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7558 0.3413 -0.6932 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4257 -0.3347 -2.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3040 1.6869 -0.9369 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3249 1.9327 -2.3334 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7921 2.8262 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4641 3.2011 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7777 3.6207 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0033 3.4484 -1.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9711 2.6794 -1.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3554 1.8059 -0.7796 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2241 2.4466 -0.2660 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4081 2.8653 1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1028 0.4039 -1.2591 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3773 0.2811 -1.7038 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7378 1.2016 -2.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3147 0.0044 -0.6221 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0073 -1.2247 0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7711 -0.0529 -0.9339 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3622 1.2271 -1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1268 -1.2275 -1.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2579 -2.0080 -2.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5109 -1.4628 -2.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3915 -1.9295 -1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5376 -1.2817 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9256 -0.1064 -1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3816 -1.7670 0.2795 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9607 -3.0276 0.6906 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4675 -0.8110 1.4126 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0577 0.5212 1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3603 -1.4061 2.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3723 -0.5970 -0.4106 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6594 -1.8225 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9579 -2.8543 -0.8174 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0215 -4.8611 0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5311 -4.6383 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9992 -5.4786 1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1287 -2.2265 3.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4708 0.7741 4.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7054 1.5666 2.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7496 0.4791 3.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8877 0.5663 2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3758 -2.1886 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7169 -2.6019 2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8465 -2.4949 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6087 -1.0833 2.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0866 -1.4074 -0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6415 -0.0537 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8580 0.2903 -0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8377 -1.2413 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3971 -0.6685 -2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9509 0.3383 -2.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4121 1.6233 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8274 2.7717 -2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3572 2.6053 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6256 4.2925 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7114 2.9557 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5908 4.4890 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2401 4.0772 -2.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5137 2.6623 -2.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0881 1.8007 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6121 2.0063 1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5784 3.2646 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1331 3.6798 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6224 0.3705 -2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2970 -0.7618 -2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7158 0.9482 -3.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7419 2.2747 -2.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0261 1.1167 -3.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2391 0.7310 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4003 -1.3107 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3275 -0.2702 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6436 2.0620 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8195 1.1597 -2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1760 1.5954 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8684 -0.5472 -2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5588 -2.2713 -3.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1043 -2.7896 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2073 0.6973 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9906 0.1731 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8370 -0.4655 -2.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4066 -1.9023 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4852 -3.7679 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4713 -0.6628 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2581 1.0841 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0450 0.4262 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3426 1.1801 0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4284 -1.2717 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1917 -0.7614 3.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1060 -2.4470 2.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
5 7 2 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
16 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 1 0
22 23 1 0
21 24 1 0
24 25 1 0
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25 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
29 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 2 0
35 36 1 0
35 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
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24 42 1 0
42 43 1 0
43 44 2 0
43 3 1 0
1 45 1 0
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1 47 1 0
4 48 1 0
6 49 1 0
6 50 1 0
6 51 1 0
7 52 1 0
8 53 1 6
9 54 1 0
9 55 1 0
9 56 1 0
10 57 1 6
11 58 1 0
12 59 1 1
13 60 1 0
13 61 1 0
13 62 1 0
14 63 1 1
15 64 1 0
17 65 1 0
17 66 1 0
17 67 1 0
18 68 1 0
19 69 1 0
20 70 1 0
21 71 1 1
23 72 1 0
23 73 1 0
23 74 1 0
24 75 1 6
25 76 1 6
26 77 1 0
26 78 1 0
26 79 1 0
27 80 1 1
28 81 1 0
29 82 1 1
30 83 1 0
30 84 1 0
30 85 1 0
33 86 1 0
33 87 1 0
34 88 1 0
36 89 1 0
36 90 1 0
36 91 1 0
37 92 1 6
38 93 1 0
39 94 1 1
40 95 1 0
40 96 1 0
40 97 1 0
41 98 1 0
41 99 1 0
41100 1 0
M END
PDB for NP0016995 (21,22-en-9-hydroxybafilomycin D)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 -1.654 -4.667 1.554 0.00 0.00 C+0 HETATM 2 O UNK 0 -0.951 -3.444 1.669 0.00 0.00 O+0 HETATM 3 C UNK 0 -1.688 -2.253 1.351 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.287 -1.717 2.391 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.115 -0.541 2.492 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.673 0.625 3.317 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.318 -0.372 1.935 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.987 -1.395 1.115 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.126 -1.960 1.984 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.734 -0.624 0.003 0.00 0.00 C+0 HETATM 11 O UNK 0 -6.835 0.023 0.513 0.00 0.00 O+0 HETATM 12 C UNK 0 -4.756 0.341 -0.693 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.426 -0.335 -2.041 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.304 1.687 -0.937 0.00 0.00 C+0 HETATM 15 O UNK 0 -5.325 1.933 -2.333 0.00 0.00 O+0 HETATM 16 C UNK 0 -4.792 2.826 -0.191 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.464 3.201 1.126 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.778 3.621 -0.513 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.003 3.448 -1.703 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.971 2.679 -1.844 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.355 1.806 -0.780 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.224 2.447 -0.266 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.408 2.865 1.069 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.103 0.404 -1.259 0.00 0.00 C+0 HETATM 25 C UNK 0 0.377 0.281 -1.704 0.00 0.00 C+0 HETATM 26 C UNK 0 0.738 1.202 -2.795 0.00 0.00 C+0 HETATM 27 C UNK 0 1.315 0.004 -0.622 0.00 0.00 C+0 HETATM 28 O UNK 0 1.007 -1.225 0.005 0.00 0.00 O+0 HETATM 29 C UNK 0 2.771 -0.053 -0.934 0.00 0.00 C+0 HETATM 30 C UNK 0 3.362 1.227 -1.435 0.00 0.00 C+0 HETATM 31 C UNK 0 3.127 -1.228 -1.770 0.00 0.00 C+0 HETATM 32 O UNK 0 2.258 -2.008 -2.082 0.00 0.00 O+0 HETATM 33 C UNK 0 4.511 -1.463 -2.221 0.00 0.00 C+0 HETATM 34 C UNK 0 5.391 -1.930 -1.123 0.00 0.00 C+0 HETATM 35 C UNK 0 6.538 -1.282 -0.870 0.00 0.00 C+0 HETATM 36 C UNK 0 6.926 -0.106 -1.687 0.00 0.00 C+0 HETATM 37 C UNK 0 7.382 -1.767 0.280 0.00 0.00 C+0 HETATM 38 O UNK 0 6.961 -3.028 0.691 0.00 0.00 O+0 HETATM 39 C UNK 0 7.468 -0.811 1.413 0.00 0.00 C+0 HETATM 40 C UNK 0 8.058 0.521 1.066 0.00 0.00 C+0 HETATM 41 C UNK 0 8.360 -1.406 2.504 0.00 0.00 C+0 HETATM 42 O UNK 0 -1.372 -0.597 -0.411 0.00 0.00 O+0 HETATM 43 C UNK 0 -1.659 -1.823 -0.058 0.00 0.00 C+0 HETATM 44 O UNK 0 -1.958 -2.854 -0.817 0.00 0.00 O+0 HETATM 45 H UNK 0 -2.022 -4.861 0.547 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.531 -4.638 2.266 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.999 -5.479 1.927 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.129 -2.227 3.409 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.471 0.774 4.115 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.705 1.567 2.744 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.750 0.479 3.877 0.00 0.00 H+0 HETATM 52 H UNK 0 -4.888 0.566 2.069 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.376 -2.189 0.715 0.00 0.00 H+0 HETATM 54 H UNK 0 -5.717 -2.602 2.767 0.00 0.00 H+0 HETATM 55 H UNK 0 -6.846 -2.495 1.336 0.00 0.00 H+0 HETATM 56 H UNK 0 -6.609 -1.083 2.453 0.00 0.00 H+0 HETATM 57 H UNK 0 -6.087 -1.407 -0.693 0.00 0.00 H+0 HETATM 58 H UNK 0 -7.641 -0.054 -0.055 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.858 0.290 -0.094 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.838 -1.241 -1.927 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.397 -0.669 -2.516 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.951 0.338 -2.745 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.412 1.623 -0.699 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.827 2.772 -2.527 0.00 0.00 H+0 HETATM 65 H UNK 0 -6.357 2.605 1.299 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.626 4.293 1.155 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.711 2.956 1.903 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.591 4.489 0.182 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.240 4.077 -2.607 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.514 2.662 -2.852 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.088 1.801 0.055 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.612 2.006 1.728 0.00 0.00 H+0 HETATM 73 H UNK 0 0.578 3.265 1.386 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.133 3.680 1.156 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.622 0.371 -2.278 0.00 0.00 H+0 HETATM 76 H UNK 0 0.297 -0.762 -2.261 0.00 0.00 H+0 HETATM 77 H UNK 0 1.716 0.948 -3.252 0.00 0.00 H+0 HETATM 78 H UNK 0 0.742 2.275 -2.558 0.00 0.00 H+0 HETATM 79 H UNK 0 0.026 1.117 -3.675 0.00 0.00 H+0 HETATM 80 H UNK 0 1.239 0.731 0.244 0.00 0.00 H+0 HETATM 81 H UNK 0 1.400 -1.311 0.888 0.00 0.00 H+0 HETATM 82 H UNK 0 3.328 -0.270 0.056 0.00 0.00 H+0 HETATM 83 H UNK 0 2.644 2.062 -1.387 0.00 0.00 H+0 HETATM 84 H UNK 0 3.820 1.160 -2.431 0.00 0.00 H+0 HETATM 85 H UNK 0 4.176 1.595 -0.702 0.00 0.00 H+0 HETATM 86 H UNK 0 4.868 -0.547 -2.716 0.00 0.00 H+0 HETATM 87 H UNK 0 4.559 -2.271 -3.000 0.00 0.00 H+0 HETATM 88 H UNK 0 5.104 -2.790 -0.533 0.00 0.00 H+0 HETATM 89 H UNK 0 6.207 0.697 -1.516 0.00 0.00 H+0 HETATM 90 H UNK 0 7.991 0.173 -1.493 0.00 0.00 H+0 HETATM 91 H UNK 0 6.837 -0.466 -2.763 0.00 0.00 H+0 HETATM 92 H UNK 0 8.407 -1.902 -0.135 0.00 0.00 H+0 HETATM 93 H UNK 0 7.485 -3.768 0.303 0.00 0.00 H+0 HETATM 94 H UNK 0 6.471 -0.663 1.926 0.00 0.00 H+0 HETATM 95 H UNK 0 8.258 1.084 2.033 0.00 0.00 H+0 HETATM 96 H UNK 0 9.045 0.426 0.603 0.00 0.00 H+0 HETATM 97 H UNK 0 7.343 1.180 0.531 0.00 0.00 H+0 HETATM 98 H UNK 0 9.428 -1.272 2.241 0.00 0.00 H+0 HETATM 99 H UNK 0 8.192 -0.761 3.401 0.00 0.00 H+0 HETATM 100 H UNK 0 8.106 -2.447 2.710 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 1 3 CONECT 3 2 4 43 CONECT 4 3 5 48 CONECT 5 4 6 7 CONECT 6 5 49 50 51 CONECT 7 5 8 52 CONECT 8 7 9 10 53 CONECT 9 8 54 55 56 CONECT 10 8 11 12 57 CONECT 11 10 58 CONECT 12 10 13 14 59 CONECT 13 12 60 61 62 CONECT 14 12 15 16 63 CONECT 15 14 64 CONECT 16 14 17 18 CONECT 17 16 65 66 67 CONECT 18 16 19 68 CONECT 19 18 20 69 CONECT 20 19 21 70 CONECT 21 20 22 24 71 CONECT 22 21 23 CONECT 23 22 72 73 74 CONECT 24 21 25 42 75 CONECT 25 24 26 27 76 CONECT 26 25 77 78 79 CONECT 27 25 28 29 80 CONECT 28 27 81 CONECT 29 27 30 31 82 CONECT 30 29 83 84 85 CONECT 31 29 32 33 CONECT 32 31 CONECT 33 31 34 86 87 CONECT 34 33 35 88 CONECT 35 34 36 37 CONECT 36 35 89 90 91 CONECT 37 35 38 39 92 CONECT 38 37 93 CONECT 39 37 40 41 94 CONECT 40 39 95 96 97 CONECT 41 39 98 99 100 CONECT 42 24 43 CONECT 43 42 44 3 CONECT 44 43 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 4 CONECT 49 6 CONECT 50 6 CONECT 51 6 CONECT 52 7 CONECT 53 8 CONECT 54 9 CONECT 55 9 CONECT 56 9 CONECT 57 10 CONECT 58 11 CONECT 59 12 CONECT 60 13 CONECT 61 13 CONECT 62 13 CONECT 63 14 CONECT 64 15 CONECT 65 17 CONECT 66 17 CONECT 67 17 CONECT 68 18 CONECT 69 19 CONECT 70 20 CONECT 71 21 CONECT 72 23 CONECT 73 23 CONECT 74 23 CONECT 75 24 CONECT 76 25 CONECT 77 26 CONECT 78 26 CONECT 79 26 CONECT 80 27 CONECT 81 28 CONECT 82 29 CONECT 83 30 CONECT 84 30 CONECT 85 30 CONECT 86 33 CONECT 87 33 CONECT 88 34 CONECT 89 36 CONECT 90 36 CONECT 91 36 CONECT 92 37 CONECT 93 38 CONECT 94 39 CONECT 95 40 CONECT 96 40 CONECT 97 40 CONECT 98 41 CONECT 99 41 CONECT 100 41 MASTER 0 0 0 0 0 0 0 0 100 0 200 0 END SMILES for NP0016995 (21,22-en-9-hydroxybafilomycin D)[H]O[C@@]([H])(C(=C(/[H])C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C(OC([H])([H])[H])=C(\[H])/C(=C([H])\[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])\C(=C(\[H])/C(/[H])=C([H])\[C@]1([H])OC([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0016995 (21,22-en-9-hydroxybafilomycin D)InChI=1S/C35H56O9/c1-19(2)30(37)22(5)15-16-27(36)24(7)33(40)26(9)34-28(42-10)14-12-13-21(4)31(38)25(8)32(39)23(6)17-20(3)18-29(43-11)35(41)44-34/h12-15,17-19,23-26,28,30-34,37-40H,16H2,1-11H3/b14-12-,20-17-,21-13-,22-15+,29-18+/t23-,24-,25+,26+,28+,30-,31-,32-,33+,34-/m1/s1 3D Structure for NP0016995 (21,22-en-9-hydroxybafilomycin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C35H56O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 620.8240 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 620.39243 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3E,5Z,7R,8R,9R,10S,11Z,13Z,15S,16R)-16-[(3R,4S,7E,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-7-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3E,5Z,7R,8R,9R,10S,11Z,13Z,15S,16R)-16-[(3R,4S,7E,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-7-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@H]1\C=C/C=C(C)\[C@@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(\C)/C=C(OC)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)C(=O)C\C=C(/C)[C@H](O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C35H56O9/c1-19(2)30(37)22(5)15-16-27(36)24(7)33(40)26(9)34-28(42-10)14-12-13-21(4)31(38)25(8)32(39)23(6)17-20(3)18-29(43-11)35(41)44-34/h12-15,17-19,23-26,28,30-34,37-40H,16H2,1-11H3/b14-12-,20-17-,21-13-,22-15+,29-18+/t23-,24-,25+,26+,28+,30-,31-,32-,33+,34-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UFPCKJJATJLHFX-ZMVXFSAESA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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