Showing NP-Card for Theonellamide H (NP0017642)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:18:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:26:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017642 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Theonellamide H | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Theonellamide H is found in Candidatus Entotheonella sp. Based on a literature review very few articles have been published on (1S,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-33-benzyl-14-[(4-bromophenyl)methyl]-3,5,9,13,16,19,22,25,28,32,35,38,41-tridecahydroxy-17-[(R)-hydroxy(C-hydroxycarbonimidoyl)methyl]-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dien-1-yl]-20-[(C-hydroxycarbonimidoyl)methyl]-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-2,8,12,15,18,21,24,27,31,34,37,40,44,46-tetradecaazatricyclo[21.18.6.1⁴³,⁴⁶]Octatetraconta-2,8,12,15,18,21,24,27,31,34,37,40,43(48),44-tetradecaene-7-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0017642 (Theonellamide H)
Mrv1652307042107273D
195200 0 0 0 0 999 V2000
9.9276 -2.2353 1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7302 -3.1006 1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8676 -4.5131 1.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0421 -5.0920 1.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2879 -6.4779 2.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2646 -7.3650 2.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5075 -8.6991 2.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8185 -9.1635 2.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8364 -8.2946 2.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5756 -6.9545 2.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5168 -2.5707 1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3423 -1.1076 0.9681 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9798 -0.4378 2.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8685 -0.8147 1.0766 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0117 -1.7165 0.2555 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0895 -1.0578 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8652 0.1904 -0.4606 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4459 -1.6061 -1.7699 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.5466 5.1772 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4688 5.6513 1.3833 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.4731 4.4506 -1.2759 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6966 5.3045 -1.0651 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4748 5.3723 -2.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.8709 2.3704 -1.9858 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6973 1.6588 -1.0436 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1687 1.9971 -1.1367 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7718 1.6993 -2.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2931 0.4578 -2.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8842 0.0969 -3.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9277 1.0729 -4.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2305 1.6195 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5119 2.6936 1.0168 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5491 0.5851 1.0045 N 0 0 0 0 0 0 0 0 0 0 0 0
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12.4512 -6.3227 2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6827 -3.2331 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8002 -0.9824 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
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108195 1 0 0 0 0
M END
3D MOL for NP0017642 (Theonellamide H)
RDKit 3D
195200 0 0 0 0 0 0 0 0999 V2000
9.9276 -2.2353 1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7302 -3.1006 1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.5168 -2.5707 1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3423 -1.1076 0.9681 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.0895 -1.0578 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.0015 -4.3673 -0.7742 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2145 -2.4654 -2.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1128 -0.0316 1.2069 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9216 -0.0015 2.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1912 1.2618 2.6013 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5548 2.0398 1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2305 1.6195 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5119 2.6936 1.0168 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5491 0.5851 1.0045 N 0 0 0 0 0 0 0 0 0 0 0 0
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102191 1 0
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104193 1 0
105194 1 0
108195 1 0
M END
3D SDF for NP0017642 (Theonellamide H)
Mrv1652307042107273D
195200 0 0 0 0 999 V2000
9.9276 -2.2353 1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7302 -3.1006 1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8676 -4.5131 1.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0421 -5.0920 1.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2879 -6.4779 2.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2646 -7.3650 2.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5075 -8.6991 2.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8185 -9.1635 2.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8364 -8.2946 2.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5756 -6.9545 2.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5168 -2.5707 1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3423 -1.1076 0.9681 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9798 -0.4378 2.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8685 -0.8147 1.0766 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0117 -1.7165 0.2555 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0895 -1.0578 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8652 0.1904 -0.4606 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4459 -1.6061 -1.7699 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5999 -2.7653 -1.8977 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7065 -3.7943 -0.8280 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0015 -4.3673 -0.7742 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2145 -2.4654 -2.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9107 -3.0756 -3.4439 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2343 -1.6620 -1.7500 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4638 -1.7395 -0.5080 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3738 -1.3181 0.6784 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1128 -0.0316 1.2069 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9216 -0.0015 2.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1912 1.2618 2.6013 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5548 2.0398 1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1125 1.2213 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6741 3.5424 1.7128 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5277 4.1146 0.6015 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7053 3.2627 0.4838 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9827 3.5558 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7990 2.6036 1.2715 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4939 4.9154 1.3216 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2789 5.4608 0.1275 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.3916 6.3912 0.5688 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.3621 6.4489 1.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7193 6.8299 3.1639 O 0 0 0 0 0 0 0 0 0 0 0 0
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-9.2373 4.1643 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9011 3.9245 -1.2510 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2472 3.1501 0.8687 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2636 2.0117 0.5898 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8028 1.0827 -0.3723 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2840 -0.1907 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1124 -0.4094 -1.9541 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9334 -1.2616 0.2630 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0047 -1.5347 1.2827 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2884 -1.9649 0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2817 -1.0681 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5170 -1.5011 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7707 -2.8323 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4208 -3.5173 -0.9055 Br 0 0 0 0 0 0 0 0 0 0 0 0
-11.7762 -3.7460 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5621 -3.2965 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6664 -1.0359 0.9344 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7637 -2.0907 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7058 -1.8366 1.8649 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9818 -3.4848 0.8387 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5506 -4.4791 1.9247 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0984 -3.9173 3.1136 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1624 -5.7851 1.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8244 -6.6641 0.6145 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0773 -6.1813 2.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5373 -3.8480 -0.4825 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7127 -3.2307 -1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3275 -2.7533 -2.4493 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2599 -2.9960 -1.4573 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6713 -3.6783 -2.7013 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9168 -5.1327 -2.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4321 -6.0029 -3.6956 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5503 -5.6686 -1.7348 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4833 -3.3644 -0.3424 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1220 -3.0171 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3108 -3.9201 0.2712 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8150 4.2414 -0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6208 4.1630 -1.7087 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5352 4.4228 -0.9571 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4421 5.5025 -0.7250 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8454 6.8038 -0.3000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9127 7.9085 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1622 6.7937 0.8840 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5466 5.1772 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4688 5.6513 1.3833 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6854 4.3878 -0.0640 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4731 4.4506 -1.2759 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6966 5.3045 -1.0651 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4748 5.3723 -2.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7329 3.1217 -1.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6525 2.6045 -2.3683 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8709 2.3704 -1.9858 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6973 1.6588 -1.0436 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1687 1.9971 -1.1367 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7718 1.6993 -2.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2931 0.4578 -2.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8842 0.0969 -3.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9277 1.0729 -4.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4219 2.3190 -4.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8278 2.6511 -3.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2305 1.6195 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5119 2.6936 1.0168 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5491 0.5851 1.0045 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6032 -2.8249 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4943 -2.0386 2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6915 -1.3099 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9925 -5.1190 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9201 -4.4503 1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2258 -7.0764 2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7187 -9.4064 2.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9892 -10.2060 2.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8539 -8.6263 2.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4512 -6.3227 2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6827 -3.2331 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8002 -0.9824 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6938 -0.9101 2.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6611 -1.0948 2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4103 -2.3417 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7398 -2.3913 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5679 -1.0835 -2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1331 -3.3165 -2.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0480 -4.6537 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3695 -3.5102 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9727 -5.2608 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0467 -0.8243 -2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3203 -0.9865 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2403 -2.1503 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4649 -1.3787 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2875 -0.8709 2.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7322 1.5456 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2810 4.0793 1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2424 3.8579 2.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9056 5.1362 0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5896 2.3710 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6998 5.6118 1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1824 4.8538 2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7214 4.6083 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9113 6.6796 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6606 7.0071 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0129 7.0830 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3445 4.6356 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2735 6.6556 4.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6110 6.1168 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2489 2.6746 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0305 3.5980 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3362 2.5059 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1225 1.5185 1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6853 1.4166 -0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7488 -2.1878 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1887 -0.5641 1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6208 -2.2022 2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1806 0.0011 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2984 -0.7860 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9355 -4.8124 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8191 -4.0196 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3666 -0.0584 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1233 -3.6020 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4605 -4.4985 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4738 -3.9580 3.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5499 -7.0136 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8237 -6.9274 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9782 -4.7993 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0774 -1.8979 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2042 -3.2491 -3.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6089 -3.4772 -2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5806 -5.7813 -4.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9221 -6.8797 -3.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8612 -3.9450 0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0060 3.5878 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9925 5.7664 -1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1521 7.1158 -1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8003 8.5191 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9125 7.4223 -0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9324 8.4874 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3896 7.6030 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0074 3.6767 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8341 5.0746 -1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2550 5.1094 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3322 6.3697 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4324 5.4121 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2596 2.2519 -3.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6906 0.5446 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2293 3.1156 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6739 1.5209 -0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2666 -0.3355 -1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2819 -0.8893 -4.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4030 0.7616 -5.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4813 3.0546 -5.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4388 3.6499 -3.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6676 0.8801 1.5406 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 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
2 11 2 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
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
19 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 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 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
41 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 2 0 0 0 0
53 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 2 0 0 0 0
65 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 2 0 0 0 0
74 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
33 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
85 89 1 0 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
92 95 1 0 0 0 0
95 96 2 0 0 0 0
95 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 2 0 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
103104 1 0 0 0 0
104105 2 0 0 0 0
98106 1 0 0 0 0
106107 2 0 0 0 0
106108 1 0 0 0 0
10 5 1 0 0 0 0
108 14 1 0 0 0 0
80 25 1 0 0 0 0
105100 1 0 0 0 0
31 27 1 0 0 0 0
61 55 1 0 0 0 0
1109 1 0 0 0 0
1110 1 0 0 0 0
1111 1 0 0 0 0
3112 1 0 0 0 0
4113 1 0 0 0 0
6114 1 0 0 0 0
7115 1 0 0 0 0
8116 1 0 0 0 0
9117 1 0 0 0 0
10118 1 0 0 0 0
11119 1 0 0 0 0
12120 1 6 0 0 0
13121 1 0 0 0 0
14122 1 1 0 0 0
15123 1 0 0 0 0
15124 1 0 0 0 0
18125 1 0 0 0 0
19126 1 6 0 0 0
20127 1 0 0 0 0
20128 1 0 0 0 0
21129 1 0 0 0 0
24130 1 0 0 0 0
25131 1 6 0 0 0
26132 1 0 0 0 0
26133 1 0 0 0 0
28134 1 0 0 0 0
31135 1 0 0 0 0
32136 1 0 0 0 0
32137 1 0 0 0 0
33138 1 1 0 0 0
34139 1 0 0 0 0
37140 1 0 0 0 0
37141 1 0 0 0 0
38142 1 6 0 0 0
39143 1 0 0 0 0
40144 1 0 0 0 0
40145 1 0 0 0 0
41146 1 1 0 0 0
44147 1 0 0 0 0
45148 1 0 0 0 0
48149 1 0 0 0 0
48150 1 0 0 0 0
49151 1 0 0 0 0
49152 1 0 0 0 0
50153 1 0 0 0 0
53154 1 6 0 0 0
54155 1 0 0 0 0
54156 1 0 0 0 0
56157 1 0 0 0 0
57158 1 0 0 0 0
60159 1 0 0 0 0
61160 1 0 0 0 0
62161 1 0 0 0 0
65162 1 6 0 0 0
66163 1 1 0 0 0
67164 1 0 0 0 0
69165 1 0 0 0 0
69166 1 0 0 0 0
71167 1 0 0 0 0
74168 1 6 0 0 0
75169 1 0 0 0 0
75170 1 0 0 0 0
77171 1 0 0 0 0
77172 1 0 0 0 0
79173 1 0 0 0 0
84174 1 0 0 0 0
85175 1 6 0 0 0
86176 1 6 0 0 0
87177 1 0 0 0 0
87178 1 0 0 0 0
87179 1 0 0 0 0
88180 1 0 0 0 0
91181 1 0 0 0 0
92182 1 6 0 0 0
93183 1 0 0 0 0
93184 1 0 0 0 0
94185 1 0 0 0 0
97186 1 0 0 0 0
98187 1 6 0 0 0
99188 1 0 0 0 0
99189 1 0 0 0 0
101190 1 0 0 0 0
102191 1 0 0 0 0
103192 1 0 0 0 0
104193 1 0 0 0 0
105194 1 0 0 0 0
108195 1 0 0 0 0
M END
> <DATABASE_ID>
NP0017642
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C1([H])[H])C([H])([H])C1=C([H])N(C([H])=N1)C2([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(O[H])C(\[H])=C(\C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])/C([H])([H])[H])C([H])([H])O[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(O[H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C(Br)C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C69H87BrN16O22/c1-34(13-14-36-9-5-3-6-10-36)21-51(91)42-28-55(95)77-49(31-87)65(103)82-48-30-86-29-40(74-33-86)24-45(62(100)84-56(35(2)89)67(105)83-50(32-88)66(104)79-44(61(99)78-42)22-37-11-7-4-8-12-37)75-54(94)26-41(90)25-47(69(107)108)76-53(93)19-20-73-60(98)43(23-38-15-17-39(70)18-16-38)81-68(106)57(58(96)59(72)97)85-63(101)46(27-52(71)92)80-64(48)102/h3-18,21,29,33,35,41-51,56-58,87-91,96H,19-20,22-28,30-32H2,1-2H3,(H2,71,92)(H2,72,97)(H,73,98)(H,75,94)(H,76,93)(H,77,95)(H,78,99)(H,79,104)(H,80,102)(H,81,106)(H,82,103)(H,83,105)(H,84,100)(H,85,101)(H,107,108)/b14-13+,34-21+/t35-,41+,42-,43-,44-,45-,46-,47-,48+,49-,50-,51-,56-,57-,58+/m0/s1
> <INCHI_KEY>
RVEBMOYUBNIIPI-NOSUCVEKSA-N
> <FORMULA>
C69H87BrN16O22
> <MOLECULAR_WEIGHT>
1572.449
> <EXACT_MASS>
1570.536422
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
195
> <JCHEM_AVERAGE_POLARIZABILITY>
156.5339110005972
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-33-benzyl-14-[(4-bromophenyl)methyl]-17-[(R)-carbamoyl(hydroxy)methyl]-20-(carbamoylmethyl)-5-hydroxy-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dien-1-yl]-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,44,46-tetradecaazatricyclo[21.18.6.1^{43,46}]octatetraconta-43(48),44-diene-7-carboxylic acid
> <ALOGPS_LOGP>
-0.51
> <JCHEM_LOGP>
-10.05991361897126
> <ALOGPS_LOGS>
-4.42
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.88347920995885
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.410166281266357
> <JCHEM_PKA_STRONGEST_BASIC>
6.3411634680536695
> <JCHEM_POLAR_SURFACE_AREA>
611.8799999999999
> <JCHEM_REFRACTIVITY>
378.1468000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.94e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-33-benzyl-14-[(4-bromophenyl)methyl]-17-[(R)-carbamoyl(hydroxy)methyl]-20-(carbamoylmethyl)-5-hydroxy-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dien-1-yl]-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,44,46-tetradecaazatricyclo[21.18.6.1^{43,46}]octatetraconta-43(48),44-diene-7-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017642 (Theonellamide H)
RDKit 3D
195200 0 0 0 0 0 0 0 0999 V2000
9.9276 -2.2353 1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0017642 (Theonellamide H)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 9.928 -2.235 1.179 0.00 0.00 C+0 HETATM 2 C UNK 0 8.730 -3.101 1.406 0.00 0.00 C+0 HETATM 3 C UNK 0 8.868 -4.513 1.731 0.00 0.00 C+0 HETATM 4 C UNK 0 10.042 -5.092 1.839 0.00 0.00 C+0 HETATM 5 C UNK 0 10.288 -6.478 2.156 0.00 0.00 C+0 HETATM 6 C UNK 0 9.265 -7.365 2.389 0.00 0.00 C+0 HETATM 7 C UNK 0 9.508 -8.699 2.684 0.00 0.00 C+0 HETATM 8 C UNK 0 10.819 -9.164 2.749 0.00 0.00 C+0 HETATM 9 C UNK 0 11.836 -8.295 2.521 0.00 0.00 C+0 HETATM 10 C UNK 0 11.576 -6.955 2.224 0.00 0.00 C+0 HETATM 11 C UNK 0 7.517 -2.571 1.307 0.00 0.00 C+0 HETATM 12 C UNK 0 7.342 -1.108 0.968 0.00 0.00 C+0 HETATM 13 O UNK 0 7.980 -0.438 2.026 0.00 0.00 O+0 HETATM 14 C UNK 0 5.869 -0.815 1.077 0.00 0.00 C+0 HETATM 15 C UNK 0 5.012 -1.716 0.256 0.00 0.00 C+0 HETATM 16 C UNK 0 4.090 -1.058 -0.687 0.00 0.00 C+0 HETATM 17 O UNK 0 3.865 0.190 -0.461 0.00 0.00 O+0 HETATM 18 N UNK 0 3.446 -1.606 -1.770 0.00 0.00 N+0 HETATM 19 C UNK 0 2.600 -2.765 -1.898 0.00 0.00 C+0 HETATM 20 C UNK 0 2.707 -3.794 -0.828 0.00 0.00 C+0 HETATM 21 O UNK 0 4.002 -4.367 -0.774 0.00 0.00 O+0 HETATM 22 C UNK 0 1.214 -2.465 -2.330 0.00 0.00 C+0 HETATM 23 O UNK 0 0.911 -3.076 -3.444 0.00 0.00 O+0 HETATM 24 N UNK 0 0.234 -1.662 -1.750 0.00 0.00 N+0 HETATM 25 C UNK 0 -0.464 -1.740 -0.508 0.00 0.00 C+0 HETATM 26 C UNK 0 0.374 -1.318 0.678 0.00 0.00 C+0 HETATM 27 N UNK 0 -0.113 -0.032 1.207 0.00 0.00 N+0 HETATM 28 C UNK 0 -0.922 -0.002 2.332 0.00 0.00 C+0 HETATM 29 N UNK 0 -1.191 1.262 2.601 0.00 0.00 N+0 HETATM 30 C UNK 0 -0.555 2.040 1.647 0.00 0.00 C+0 HETATM 31 C UNK 0 0.113 1.221 0.784 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.674 3.542 1.713 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.528 4.115 0.602 0.00 0.00 C+0 HETATM 34 N UNK 0 -2.705 3.263 0.484 0.00 0.00 N+0 HETATM 35 C UNK 0 -3.983 3.556 1.016 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.799 2.604 1.272 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.494 4.915 1.322 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.279 5.461 0.128 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.396 6.108 -0.729 0.00 0.00 O+0 HETATM 40 C UNK 0 -6.392 6.391 0.569 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.621 5.639 0.997 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.362 6.449 1.982 0.00 0.00 C+0 HETATM 43 O UNK 0 -9.549 6.785 1.754 0.00 0.00 O+0 HETATM 44 O UNK 0 -7.719 6.830 3.164 0.00 0.00 O+0 HETATM 45 N UNK 0 -8.519 5.379 -0.131 0.00 0.00 N+0 HETATM 46 C UNK 0 -9.237 4.164 -0.215 0.00 0.00 C+0 HETATM 47 O UNK 0 -9.901 3.925 -1.251 0.00 0.00 O+0 HETATM 48 C UNK 0 -9.247 3.150 0.869 0.00 0.00 C+0 HETATM 49 C UNK 0 -8.264 2.012 0.590 0.00 0.00 C+0 HETATM 50 N UNK 0 -8.803 1.083 -0.372 0.00 0.00 N+0 HETATM 51 C UNK 0 -8.284 -0.191 -0.698 0.00 0.00 C+0 HETATM 52 O UNK 0 -8.112 -0.409 -1.954 0.00 0.00 O+0 HETATM 53 C UNK 0 -7.933 -1.262 0.263 0.00 0.00 C+0 HETATM 54 C UNK 0 -9.005 -1.535 1.283 0.00 0.00 C+0 HETATM 55 C UNK 0 -10.288 -1.965 0.760 0.00 0.00 C+0 HETATM 56 C UNK 0 -11.282 -1.068 0.446 0.00 0.00 C+0 HETATM 57 C UNK 0 -12.517 -1.501 -0.050 0.00 0.00 C+0 HETATM 58 C UNK 0 -12.771 -2.832 -0.236 0.00 0.00 C+0 HETATM 59 Br UNK 0 -14.421 -3.517 -0.906 0.00 0.00 Br+0 HETATM 60 C UNK 0 -11.776 -3.746 0.077 0.00 0.00 C+0 HETATM 61 C UNK 0 -10.562 -3.297 0.566 0.00 0.00 C+0 HETATM 62 N UNK 0 -6.666 -1.036 0.934 0.00 0.00 N+0 HETATM 63 C UNK 0 -5.764 -2.091 1.230 0.00 0.00 C+0 HETATM 64 O UNK 0 -4.706 -1.837 1.865 0.00 0.00 O+0 HETATM 65 C UNK 0 -5.982 -3.485 0.839 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.551 -4.479 1.925 0.00 0.00 C+0 HETATM 67 O UNK 0 -6.098 -3.917 3.114 0.00 0.00 O+0 HETATM 68 C UNK 0 -6.162 -5.785 1.678 0.00 0.00 C+0 HETATM 69 N UNK 0 -5.824 -6.664 0.615 0.00 0.00 N+0 HETATM 70 O UNK 0 -7.077 -6.181 2.476 0.00 0.00 O+0 HETATM 71 N UNK 0 -5.537 -3.848 -0.483 0.00 0.00 N+0 HETATM 72 C UNK 0 -4.713 -3.231 -1.402 0.00 0.00 C+0 HETATM 73 O UNK 0 -5.327 -2.753 -2.449 0.00 0.00 O+0 HETATM 74 C UNK 0 -3.260 -2.996 -1.457 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.671 -3.678 -2.701 0.00 0.00 C+0 HETATM 76 C UNK 0 -2.917 -5.133 -2.662 0.00 0.00 C+0 HETATM 77 N UNK 0 -2.432 -6.003 -3.696 0.00 0.00 N+0 HETATM 78 O UNK 0 -3.550 -5.669 -1.735 0.00 0.00 O+0 HETATM 79 N UNK 0 -2.483 -3.364 -0.342 0.00 0.00 N+0 HETATM 80 C UNK 0 -1.122 -3.017 -0.197 0.00 0.00 C+0 HETATM 81 O UNK 0 -0.311 -3.920 0.271 0.00 0.00 O+0 HETATM 82 C UNK 0 -0.815 4.241 -0.686 0.00 0.00 C+0 HETATM 83 O UNK 0 -1.621 4.163 -1.709 0.00 0.00 O+0 HETATM 84 N UNK 0 0.535 4.423 -0.957 0.00 0.00 N+0 HETATM 85 C UNK 0 1.442 5.503 -0.725 0.00 0.00 C+0 HETATM 86 C UNK 0 0.845 6.804 -0.300 0.00 0.00 C+0 HETATM 87 C UNK 0 1.913 7.909 -0.250 0.00 0.00 C+0 HETATM 88 O UNK 0 0.162 6.794 0.884 0.00 0.00 O+0 HETATM 89 C UNK 0 2.547 5.177 0.213 0.00 0.00 C+0 HETATM 90 O UNK 0 2.469 5.651 1.383 0.00 0.00 O+0 HETATM 91 N UNK 0 3.685 4.388 -0.064 0.00 0.00 N+0 HETATM 92 C UNK 0 4.473 4.451 -1.276 0.00 0.00 C+0 HETATM 93 C UNK 0 5.697 5.305 -1.065 0.00 0.00 C+0 HETATM 94 O UNK 0 6.475 5.372 -2.220 0.00 0.00 O+0 HETATM 95 C UNK 0 4.733 3.122 -1.871 0.00 0.00 C+0 HETATM 96 O UNK 0 3.652 2.604 -2.368 0.00 0.00 O+0 HETATM 97 N UNK 0 5.871 2.370 -1.986 0.00 0.00 N+0 HETATM 98 C UNK 0 6.697 1.659 -1.044 0.00 0.00 C+0 HETATM 99 C UNK 0 8.169 1.997 -1.137 0.00 0.00 C+0 HETATM 100 C UNK 0 8.772 1.699 -2.440 0.00 0.00 C+0 HETATM 101 C UNK 0 9.293 0.458 -2.675 0.00 0.00 C+0 HETATM 102 C UNK 0 9.884 0.097 -3.867 0.00 0.00 C+0 HETATM 103 C UNK 0 9.928 1.073 -4.844 0.00 0.00 C+0 HETATM 104 C UNK 0 9.422 2.319 -4.653 0.00 0.00 C+0 HETATM 105 C UNK 0 8.828 2.651 -3.427 0.00 0.00 C+0 HETATM 106 C UNK 0 6.231 1.619 0.355 0.00 0.00 C+0 HETATM 107 O UNK 0 6.512 2.694 1.017 0.00 0.00 O+0 HETATM 108 N UNK 0 5.549 0.585 1.004 0.00 0.00 N+0 HETATM 109 H UNK 0 10.603 -2.825 0.494 0.00 0.00 H+0 HETATM 110 H UNK 0 10.494 -2.039 2.109 0.00 0.00 H+0 HETATM 111 H UNK 0 9.691 -1.310 0.624 0.00 0.00 H+0 HETATM 112 H UNK 0 7.992 -5.119 1.892 0.00 0.00 H+0 HETATM 113 H UNK 0 10.920 -4.450 1.671 0.00 0.00 H+0 HETATM 114 H UNK 0 8.226 -7.076 2.357 0.00 0.00 H+0 HETATM 115 H UNK 0 8.719 -9.406 2.869 0.00 0.00 H+0 HETATM 116 H UNK 0 10.989 -10.206 2.981 0.00 0.00 H+0 HETATM 117 H UNK 0 12.854 -8.626 2.567 0.00 0.00 H+0 HETATM 118 H UNK 0 12.451 -6.323 2.050 0.00 0.00 H+0 HETATM 119 H UNK 0 6.683 -3.233 1.475 0.00 0.00 H+0 HETATM 120 H UNK 0 7.800 -0.982 0.004 0.00 0.00 H+0 HETATM 121 H UNK 0 7.694 -0.910 2.849 0.00 0.00 H+0 HETATM 122 H UNK 0 5.661 -1.095 2.164 0.00 0.00 H+0 HETATM 123 H UNK 0 4.410 -2.342 0.983 0.00 0.00 H+0 HETATM 124 H UNK 0 5.740 -2.391 -0.298 0.00 0.00 H+0 HETATM 125 H UNK 0 3.568 -1.083 -2.717 0.00 0.00 H+0 HETATM 126 H UNK 0 3.133 -3.317 -2.796 0.00 0.00 H+0 HETATM 127 H UNK 0 2.048 -4.654 -1.141 0.00 0.00 H+0 HETATM 128 H UNK 0 2.369 -3.510 0.168 0.00 0.00 H+0 HETATM 129 H UNK 0 3.973 -5.261 -0.341 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.047 -0.824 -2.377 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.320 -0.987 -0.526 0.00 0.00 H+0 HETATM 132 H UNK 0 0.240 -2.150 1.436 0.00 0.00 H+0 HETATM 133 H UNK 0 1.465 -1.379 0.510 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.288 -0.871 2.910 0.00 0.00 H+0 HETATM 135 H UNK 0 0.732 1.546 -0.135 0.00 0.00 H+0 HETATM 136 H UNK 0 0.281 4.079 1.858 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.242 3.858 2.645 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.906 5.136 0.860 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.590 2.371 -0.034 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.700 5.612 1.628 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.182 4.854 2.197 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.721 4.608 -0.391 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.911 6.680 -1.368 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.661 7.007 -0.307 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.013 7.083 1.353 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.345 4.636 1.393 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.274 6.656 4.015 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.611 6.117 -0.866 0.00 0.00 H+0 HETATM 149 H UNK 0 -10.249 2.675 0.957 0.00 0.00 H+0 HETATM 150 H UNK 0 -9.030 3.598 1.860 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.336 2.506 0.230 0.00 0.00 H+0 HETATM 152 H UNK 0 -8.123 1.519 1.571 0.00 0.00 H+0 HETATM 153 H UNK 0 -9.685 1.417 -0.878 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.749 -2.188 -0.348 0.00 0.00 H+0 HETATM 155 H UNK 0 -9.189 -0.564 1.824 0.00 0.00 H+0 HETATM 156 H UNK 0 -8.621 -2.202 2.111 0.00 0.00 H+0 HETATM 157 H UNK 0 -11.181 0.001 0.559 0.00 0.00 H+0 HETATM 158 H UNK 0 -13.298 -0.786 -0.299 0.00 0.00 H+0 HETATM 159 H UNK 0 -11.935 -4.812 -0.056 0.00 0.00 H+0 HETATM 160 H UNK 0 -9.819 -4.020 0.798 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.367 -0.058 1.230 0.00 0.00 H+0 HETATM 162 H UNK 0 -7.123 -3.602 0.904 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.460 -4.498 2.078 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.474 -3.958 3.860 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.550 -7.014 -0.043 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.824 -6.927 0.537 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.978 -4.799 -0.787 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.077 -1.898 -1.652 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.204 -3.249 -3.570 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.609 -3.477 -2.729 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.581 -5.781 -4.698 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.922 -6.880 -3.458 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.861 -3.945 0.470 0.00 0.00 H+0 HETATM 174 H UNK 0 1.006 3.588 -1.472 0.00 0.00 H+0 HETATM 175 H UNK 0 1.992 5.766 -1.699 0.00 0.00 H+0 HETATM 176 H UNK 0 0.152 7.116 -1.134 0.00 0.00 H+0 HETATM 177 H UNK 0 1.800 8.519 0.660 0.00 0.00 H+0 HETATM 178 H UNK 0 2.913 7.422 -0.181 0.00 0.00 H+0 HETATM 179 H UNK 0 1.932 8.487 -1.196 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.390 7.603 0.985 0.00 0.00 H+0 HETATM 181 H UNK 0 4.007 3.677 0.672 0.00 0.00 H+0 HETATM 182 H UNK 0 3.834 5.075 -1.993 0.00 0.00 H+0 HETATM 183 H UNK 0 6.255 5.109 -0.146 0.00 0.00 H+0 HETATM 184 H UNK 0 5.332 6.370 -0.936 0.00 0.00 H+0 HETATM 185 H UNK 0 7.432 5.412 -2.010 0.00 0.00 H+0 HETATM 186 H UNK 0 6.260 2.252 -3.002 0.00 0.00 H+0 HETATM 187 H UNK 0 6.691 0.545 -1.323 0.00 0.00 H+0 HETATM 188 H UNK 0 8.229 3.116 -1.000 0.00 0.00 H+0 HETATM 189 H UNK 0 8.674 1.521 -0.278 0.00 0.00 H+0 HETATM 190 H UNK 0 9.267 -0.336 -1.910 0.00 0.00 H+0 HETATM 191 H UNK 0 10.282 -0.889 -4.012 0.00 0.00 H+0 HETATM 192 H UNK 0 10.403 0.762 -5.787 0.00 0.00 H+0 HETATM 193 H UNK 0 9.481 3.055 -5.447 0.00 0.00 H+0 HETATM 194 H UNK 0 8.439 3.650 -3.314 0.00 0.00 H+0 HETATM 195 H UNK 0 4.668 0.880 1.541 0.00 0.00 H+0 CONECT 1 2 109 110 111 CONECT 2 1 3 11 CONECT 3 2 4 112 CONECT 4 3 5 113 CONECT 5 4 6 10 CONECT 6 5 7 114 CONECT 7 6 8 115 CONECT 8 7 9 116 CONECT 9 8 10 117 CONECT 10 9 5 118 CONECT 11 2 12 119 CONECT 12 11 13 14 120 CONECT 13 12 121 CONECT 14 12 15 108 122 CONECT 15 14 16 123 124 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 125 CONECT 19 18 20 22 126 CONECT 20 19 21 127 128 CONECT 21 20 129 CONECT 22 19 23 24 CONECT 23 22 CONECT 24 22 25 130 CONECT 25 24 26 80 131 CONECT 26 25 27 132 133 CONECT 27 26 28 31 CONECT 28 27 29 134 CONECT 29 28 30 CONECT 30 29 31 32 CONECT 31 30 27 135 CONECT 32 30 33 136 137 CONECT 33 32 34 82 138 CONECT 34 33 35 139 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 140 141 CONECT 38 37 39 40 142 CONECT 39 38 143 CONECT 40 38 41 144 145 CONECT 41 40 42 45 146 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 147 CONECT 45 41 46 148 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 149 150 CONECT 49 48 50 151 152 CONECT 50 49 51 153 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 62 154 CONECT 54 53 55 155 156 CONECT 55 54 56 61 CONECT 56 55 57 157 CONECT 57 56 58 158 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 159 CONECT 61 60 55 160 CONECT 62 53 63 161 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 71 162 CONECT 66 65 67 68 163 CONECT 67 66 164 CONECT 68 66 69 70 CONECT 69 68 165 166 CONECT 70 68 CONECT 71 65 72 167 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 79 168 CONECT 75 74 76 169 170 CONECT 76 75 77 78 CONECT 77 76 171 172 CONECT 78 76 CONECT 79 74 80 173 CONECT 80 79 81 25 CONECT 81 80 CONECT 82 33 83 84 CONECT 83 82 CONECT 84 82 85 174 CONECT 85 84 86 89 175 CONECT 86 85 87 88 176 CONECT 87 86 177 178 179 CONECT 88 86 180 CONECT 89 85 90 91 CONECT 90 89 CONECT 91 89 92 181 CONECT 92 91 93 95 182 CONECT 93 92 94 183 184 CONECT 94 93 185 CONECT 95 92 96 97 CONECT 96 95 CONECT 97 95 98 186 CONECT 98 97 99 106 187 CONECT 99 98 100 188 189 CONECT 100 99 101 105 CONECT 101 100 102 190 CONECT 102 101 103 191 CONECT 103 102 104 192 CONECT 104 103 105 193 CONECT 105 104 100 194 CONECT 106 98 107 108 CONECT 107 106 CONECT 108 106 14 195 CONECT 109 1 CONECT 110 1 CONECT 111 1 CONECT 112 3 CONECT 113 4 CONECT 114 6 CONECT 115 7 CONECT 116 8 CONECT 117 9 CONECT 118 10 CONECT 119 11 CONECT 120 12 CONECT 121 13 CONECT 122 14 CONECT 123 15 CONECT 124 15 CONECT 125 18 CONECT 126 19 CONECT 127 20 CONECT 128 20 CONECT 129 21 CONECT 130 24 CONECT 131 25 CONECT 132 26 CONECT 133 26 CONECT 134 28 CONECT 135 31 CONECT 136 32 CONECT 137 32 CONECT 138 33 CONECT 139 34 CONECT 140 37 CONECT 141 37 CONECT 142 38 CONECT 143 39 CONECT 144 40 CONECT 145 40 CONECT 146 41 CONECT 147 44 CONECT 148 45 CONECT 149 48 CONECT 150 48 CONECT 151 49 CONECT 152 49 CONECT 153 50 CONECT 154 53 CONECT 155 54 CONECT 156 54 CONECT 157 56 CONECT 158 57 CONECT 159 60 CONECT 160 61 CONECT 161 62 CONECT 162 65 CONECT 163 66 CONECT 164 67 CONECT 165 69 CONECT 166 69 CONECT 167 71 CONECT 168 74 CONECT 169 75 CONECT 170 75 CONECT 171 77 CONECT 172 77 CONECT 173 79 CONECT 174 84 CONECT 175 85 CONECT 176 86 CONECT 177 87 CONECT 178 87 CONECT 179 87 CONECT 180 88 CONECT 181 91 CONECT 182 92 CONECT 183 93 CONECT 184 93 CONECT 185 94 CONECT 186 97 CONECT 187 98 CONECT 188 99 CONECT 189 99 CONECT 190 101 CONECT 191 102 CONECT 192 103 CONECT 193 104 CONECT 194 105 CONECT 195 108 MASTER 0 0 0 0 0 0 0 0 195 0 400 0 END SMILES for NP0017642 (Theonellamide H)[H]OC(=O)[C@@]1([H])N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C1([H])[H])C([H])([H])C1=C([H])N(C([H])=N1)C2([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(O[H])C(\[H])=C(\C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])/C([H])([H])[H])C([H])([H])O[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(O[H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C(Br)C([H])=C1[H] INCHI for NP0017642 (Theonellamide H)InChI=1S/C69H87BrN16O22/c1-34(13-14-36-9-5-3-6-10-36)21-51(91)42-28-55(95)77-49(31-87)65(103)82-48-30-86-29-40(74-33-86)24-45(62(100)84-56(35(2)89)67(105)83-50(32-88)66(104)79-44(61(99)78-42)22-37-11-7-4-8-12-37)75-54(94)26-41(90)25-47(69(107)108)76-53(93)19-20-73-60(98)43(23-38-15-17-39(70)18-16-38)81-68(106)57(58(96)59(72)97)85-63(101)46(27-52(71)92)80-64(48)102/h3-18,21,29,33,35,41-51,56-58,87-91,96H,19-20,22-28,30-32H2,1-2H3,(H2,71,92)(H2,72,97)(H,73,98)(H,75,94)(H,76,93)(H,77,95)(H,78,99)(H,79,104)(H,80,102)(H,81,106)(H,82,103)(H,83,105)(H,84,100)(H,85,101)(H,107,108)/b14-13+,34-21+/t35-,41+,42-,43-,44-,45-,46-,47-,48+,49-,50-,51-,56-,57-,58+/m0/s1 3D Structure for NP0017642 (Theonellamide H) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C69H87BrN16O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1572.4490 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1570.53642 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-33-benzyl-14-[(4-bromophenyl)methyl]-17-[(R)-carbamoyl(hydroxy)methyl]-20-(carbamoylmethyl)-5-hydroxy-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dien-1-yl]-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,44,46-tetradecaazatricyclo[21.18.6.1^{43,46}]octatetraconta-43(48),44-diene-7-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-33-benzyl-14-[(4-bromophenyl)methyl]-17-[(R)-carbamoyl(hydroxy)methyl]-20-(carbamoylmethyl)-5-hydroxy-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dien-1-yl]-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,44,46-tetradecaazatricyclo[21.18.6.1^{43,46}]octatetraconta-43(48),44-diene-7-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H](O)[C@@H]1NC(=O)[C@@H]2CC3=CN(C[C@@H](NC(=O)[C@H](CO)NC(=O)C[C@H](NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CO)NC1=O)[C@@H](O)\C=C(/C)\C=C\C1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](O)C(N)=O)C(=O)N[C@@H](CC1=CC=C(Br)C=C1)C(=O)NCCC(=O)N[C@@H](C[C@@H](O)CC(=O)N2)C(O)=O)C=N3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C69H87BrN16O22/c1-34(13-14-36-9-5-3-6-10-36)21-51(91)42-28-55(95)77-49(31-87)65(103)82-48-30-86-29-40(74-33-86)24-45(62(100)84-56(35(2)89)67(105)83-50(32-88)66(104)79-44(61(99)78-42)22-37-11-7-4-8-12-37)75-54(94)26-41(90)25-47(69(107)108)76-53(93)19-20-73-60(98)43(23-38-15-17-39(70)18-16-38)81-68(106)57(58(96)59(72)97)85-63(101)46(27-52(71)92)80-64(48)102/h3-18,21,29,33,35,41-51,56-58,87-91,96H,19-20,22-28,30-32H2,1-2H3,(H2,71,92)(H2,72,97)(H,73,98)(H,75,94)(H,76,93)(H,77,95)(H,78,99)(H,79,104)(H,80,102)(H,81,106)(H,82,103)(H,83,105)(H,84,100)(H,85,101)(H,107,108)/b14-13+,34-21+/t35-,41+,42-,43-,44-,45-,46-,47-,48+,49-,50-,51-,56-,57-,58+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RVEBMOYUBNIIPI-NOSUCVEKSA-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 | NPA028521 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146684626 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
