Showing NP-Card for Decafuhalol A hexacosaacetate (NP0082559)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 03:37:07 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 03:37:08 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0082559 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Decafuhalol A hexacosaacetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Decafuhalol A hexacosaacetate belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). Decafuhalol A hexacosaacetate is found in Carpophyllum angustifolium and Sargassum spinuligerum. It was first documented in 1996 (PMID: 8962486). Based on a literature review very few articles have been published on Decafuhalol A hexacosaacetate. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0082559 (Decafuhalol A hexacosaacetate)
Mrv1652304292205372D
173182 0 0 0 0 999 V2000
4.1048 0.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8193 0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8193 -0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1048 -1.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3903 -0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3903 0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6759 -1.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9614 -0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2469 -1.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5324 -0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5324 0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2469 0.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9614 0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6759 0.4742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5169 0.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9614 1.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9614 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3640 3.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0401 2.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1683 2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9924 1.9681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4370 2.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0574 3.3956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2611 2.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6127 3.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0558 4.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5621 4.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0052 4.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2539 5.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7476 5.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3045 5.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1101 5.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3588 6.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8019 6.8633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1643 6.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9963 6.6854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4394 7.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6338 7.1161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6881 8.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3851 6.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1086 5.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3573 5.2060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6655 6.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0015 3.5389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1959 3.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0528 2.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8583 2.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4152 3.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1665 3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3610 3.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1996 4.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7892 5.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 5.0281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5794 5.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2208 2.8271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7777 3.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5833 3.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1402 3.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8915 4.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0859 4.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5290 4.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7234 4.4004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4747 5.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0316 5.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7829 6.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9774 6.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4205 6.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6692 5.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1123 4.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6933 4.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9420 5.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2502 4.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7287 7.5468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2855 8.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0911 7.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6480 8.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3993 9.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5937 9.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0369 8.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2313 9.1201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0174 9.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5395 10.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8230 10.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9562 9.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7075 10.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2644 11.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9019 10.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3398 7.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1454 7.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7023 7.6217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0822 6.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8372 5.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2352 6.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0547 6.6334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7431 7.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4484 5.2619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1997 6.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7566 6.6572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3941 6.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9458 3.6886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5027 4.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3082 4.1194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2540 5.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8320 2.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6376 2.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1945 2.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8863 1.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5571 2.0696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3097 2.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6503 2.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7901 1.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2469 1.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3735 1.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0651 0.8412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0455 2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1820 0.4742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1820 1.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8965 1.7117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5324 1.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1820 -1.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8965 -0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6110 -1.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8965 0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2469 -2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5324 -2.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1820 -2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5324 -3.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5337 -1.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5337 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3012 -2.3093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8193 -2.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5337 0.4742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5337 1.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8193 1.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8193 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5337 2.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2482 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2482 1.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0552 1.5402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3101 0.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1171 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3720 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8200 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0130 -0.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7581 0.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4610 -1.2553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7159 -2.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1639 -2.6530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5229 -2.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0749 -1.5983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8819 -1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1368 -2.5545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4339 -1.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1790 -0.3721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7310 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5380 0.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4761 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9627 2.9492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9627 3.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2482 4.1867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6772 4.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5337 3.7742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8193 4.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1048 3.7742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8193 5.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1048 2.9492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0785 2.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9054 1.8693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6759 2.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1048 1.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3903 1.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6759 1.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3903 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
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4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
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7 8 1 0 0 0 0
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12 13 2 0 0 0 0
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18 25 1 0 0 0 0
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27 44 1 0 0 0 0
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109110 2 0 0 0 0
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171173 1 0 0 0 0
M END
3D MOL for NP0082559 (Decafuhalol A hexacosaacetate)
RDKit 3D
267276 0 0 0 0 0 0 0 0999 V2000
10.0649 9.0800 2.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4320 7.7483 2.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8083 6.9153 1.1460 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3562 7.3581 2.8020 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7420 6.1343 2.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8183 5.8473 1.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1965 4.5983 1.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2614 4.4783 0.4962 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7765 4.7900 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9974 4.7416 -2.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9796 5.1283 -0.8763 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5261 3.6160 2.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9115 2.3613 2.3226 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7757 2.0053 3.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4870 2.2193 2.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3852 1.8865 3.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0934 2.0775 2.9894 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0761 1.1896 2.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2956 1.5248 2.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2692 -0.0022 3.3585 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5309 1.2820 4.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4679 1.0012 5.3784 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6689 0.9705 6.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1552 -0.3515 6.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7046 -0.5566 7.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1840 -1.8587 8.0177 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2415 -2.3514 7.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8576 -3.6750 7.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7020 -1.5636 6.3479 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1033 0.5030 8.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9757 0.2621 9.5431 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3543 0.4249 9.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2349 0.1317 10.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8152 0.8168 8.3517 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6310 1.7825 8.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0516 2.8459 9.0182 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4060 3.0761 10.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7526 4.1619 11.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5240 2.2846 10.5456 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2404 1.9905 7.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6148 3.3627 7.0338 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0231 4.0725 6.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7238 4.3231 4.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0082559 (Decafuhalol A hexacosaacetate)
Mrv1652304292205372D
173182 0 0 0 0 999 V2000
4.1048 0.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8193 0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8193 -0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1048 -1.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3903 -0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3903 0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6759 -1.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9614 -0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2469 -1.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5324 -0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5324 0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2469 0.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9614 0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6759 0.4742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5169 0.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9614 1.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9614 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3640 3.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0401 2.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1683 2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9924 1.9681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4370 2.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0574 3.3956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2611 2.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6127 3.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0558 4.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5621 4.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0052 4.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2539 5.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7476 5.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3045 5.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1101 5.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3588 6.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8019 6.8633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1643 6.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9963 6.6854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4394 7.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6338 7.1161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6881 8.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3851 6.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1086 5.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3573 5.2060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6655 6.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0015 3.5389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6692 5.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1123 4.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.9420 5.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2502 4.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7287 7.5468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2855 8.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6480 8.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3993 9.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5937 9.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2313 9.1201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0174 9.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5395 10.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8230 10.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9562 9.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7075 10.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3097 2.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6503 2.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7901 1.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2469 1.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3735 1.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2469 -2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.5324 -3.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.5337 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3012 -2.3093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8193 -2.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5337 0.4742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5337 1.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8193 1.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8193 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5337 2.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2482 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2482 1.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0552 1.5402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3101 0.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1171 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3720 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8200 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0130 -0.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7581 0.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4610 -1.2553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7159 -2.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.0749 -1.5983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.1368 -2.5545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4339 -1.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1790 -0.3721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7310 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5380 0.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4761 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9627 2.9492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9627 3.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2482 4.1867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6772 4.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5337 3.7742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8193 4.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1048 3.7742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8193 5.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1048 2.9492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0785 2.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9054 1.8693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6759 2.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1048 1.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3903 1.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6759 1.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3903 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
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105107 1 0 0 0 0
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108109 1 0 0 0 0
109110 2 0 0 0 0
109111 1 0 0 0 0
16112 1 0 0 0 0
112113 1 0 0 0 0
113114 2 0 0 0 0
113115 1 0 0 0 0
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116117 1 0 0 0 0
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117119 1 0 0 0 0
10120 1 0 0 0 0
120121 1 0 0 0 0
121122 2 0 0 0 0
121123 1 0 0 0 0
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124125 1 0 0 0 0
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125127 1 0 0 0 0
3128 1 0 0 0 0
128129 1 0 0 0 0
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2132 1 0 0 0 0
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135166 1 0 0 0 0
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167169 1 0 0 0 0
1170 1 0 0 0 0
170171 1 0 0 0 0
171172 2 0 0 0 0
171173 1 0 0 0 0
M END
> <DATABASE_ID>
NP0082559
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(=O)OC1=CC(OC(C)=O)=C(OC2=CC(OC(C)=O)=C(OC3=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C3OC3=CC(OC(C)=O)=C(OC4=C(OC5=CC(OC(C)=O)=C(OC6=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C6OC6=CC(OC(C)=O)=C(OC7=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C7OC7=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C7)C(OC(C)=O)=C6)C(OC(C)=O)=C5)C(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C4)C(OC(C)=O)=C3)C(OC(C)=O)=C2)C(OC(C)=O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C112H94O61/c1-43(113)139-69-27-77(142-46(4)116)96(78(28-69)143-47(5)117)165-70-29-79(144-48(6)118)97(80(30-70)145-49(7)119)170-92-40-88(153-57(15)127)102(158-62(20)132)110(162-66(24)136)106(92)167-72-33-83(148-52(10)122)99(84(34-72)149-53(11)123)172-94-42-90(155-59(17)129)104(160-64(22)134)112(164-68(26)138)108(94)169-74-37-85(150-54(12)124)100(86(38-74)151-55(13)125)173-93-41-89(154-58(16)128)103(159-63(21)133)111(163-67(25)137)107(93)168-73-35-81(146-50(8)120)98(82(36-73)147-51(9)121)171-91-39-87(152-56(14)126)101(157-61(19)131)109(161-65(23)135)105(91)166-71-31-75(140-44(2)114)95(156-60(18)130)76(32-71)141-45(3)115/h27-42H,1-26H3
> <INCHI_KEY>
YTHPOIRWEJIJGY-UHFFFAOYSA-N
> <FORMULA>
C112H94O61
> <MOLECULAR_WEIGHT>
2415.923
> <EXACT_MASS>
2414.425344847
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
267
> <JCHEM_AVERAGE_POLARIZABILITY>
228.00372862463632
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(acetyloxy)-2-[3,4,5-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]-5-[2,3,4-tris(acetyloxy)-6-[2,6-bis(acetyloxy)-4-[2,3,4-tris(acetyloxy)-6-[2,6-bis(acetyloxy)-4-[2,3,4-tris(acetyloxy)-6-[2,6-bis(acetyloxy)-4-[2,4,6-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate
> <ALOGPS_LOGP>
5.15
> <JCHEM_LOGP>
5.264615795666666
> <ALOGPS_LOGS>
-6.04
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-2.903010439880059
> <JCHEM_POLAR_SURFACE_AREA>
766.8700000000007
> <JCHEM_REFRACTIVITY>
551.6675999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
70
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.19e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-2-[3,4,5-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]-5-[2,3,4-tris(acetyloxy)-6-[2,6-bis(acetyloxy)-4-[2,3,4-tris(acetyloxy)-6-[2,6-bis(acetyloxy)-4-[2,3,4-tris(acetyloxy)-6-[2,6-bis(acetyloxy)-4-[2,4,6-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0082559 (Decafuhalol A hexacosaacetate)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 C UNK 0 7.662 0.885 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 8.996 0.115 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 8.996 -1.425 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 7.662 -2.195 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 6.329 -1.425 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 6.329 0.115 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 4.995 -2.195 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 3.661 -1.425 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 2.328 -2.195 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 0.994 -1.425 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 0.994 0.115 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 2.328 0.885 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 3.661 0.115 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 4.995 0.885 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 4.698 1.843 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 3.661 3.195 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 3.661 4.735 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 4.413 5.802 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 6.228 5.250 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 4.895 3.429 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 6.313 4.029 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 7.542 3.101 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 9.059 3.895 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 7.353 1.573 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 4.064 7.302 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 2.591 7.750 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 1.466 6.698 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.007 7.146 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.356 8.646 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 0.769 9.698 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 2.242 9.250 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 3.367 10.302 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 3.018 11.802 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 1.545 12.250 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 4.143 12.854 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 0.420 11.198 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.053 11.646 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.178 10.594 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.402 13.146 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.829 9.094 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -2.657 8.624 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -4.427 8.490 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -3.382 6.938 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 1.815 5.198 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 0.690 4.146 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 1.233 2.547 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 0.211 2.176 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.559 2.042 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.102 3.641 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.783 4.594 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -0.938 5.995 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -2.411 6.443 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -3.631 5.684 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -2.954 8.042 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -2.575 0.884 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -4.085 1.185 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.101 0.027 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.611 0.327 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -7.106 1.786 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -6.091 2.944 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.580 2.643 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -3.565 3.801 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -4.060 5.259 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -5.570 5.560 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -6.065 7.018 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.050 8.176 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.539 7.875 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.044 6.417 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -1.534 6.116 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 -0.519 7.274 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -1.014 8.733 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 0.992 6.974 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -5.545 9.634 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -7.055 9.934 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -8.071 8.777 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -9.581 9.077 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -10.076 10.535 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -9.061 11.693 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -7.550 11.393 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 -6.535 12.551 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 -7.030 14.009 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 -8.540 14.309 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 -6.014 15.167 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -11.586 10.836 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 -12.081 12.294 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 -13.592 12.595 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 -11.066 13.452 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 -7.576 7.318 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 -8.591 6.161 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 -10.101 6.461 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 -8.678 4.999 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 -6.586 4.402 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 -7.514 4.406 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 -8.289 3.075 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 -8.278 5.743 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 -8.617 2.086 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 -9.112 3.544 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 -10.622 3.845 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 -8.096 4.702 0.000 0.00 0.00 C+0 HETATM 100 O UNK 0 -7.627 -0.830 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 -9.137 -0.530 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 -10.152 -1.688 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 -9.632 0.928 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 -4.606 -1.431 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 -5.621 -2.589 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 -5.126 -4.047 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 -7.132 -2.289 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 2.411 1.556 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 2.143 0.040 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 3.321 -0.951 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 0.695 -0.486 0.000 0.00 0.00 C+0 HETATM 112 O UNK 0 2.328 2.425 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 0.697 2.613 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 -0.121 1.570 0.000 0.00 0.00 O+0 HETATM 115 C UNK 0 0.085 4.026 0.000 0.00 0.00 C+0 HETATM 116 O UNK 0 -0.340 0.885 0.000 0.00 0.00 O+0 HETATM 117 C UNK 0 -0.340 2.425 0.000 0.00 0.00 C+0 HETATM 118 O UNK 0 -1.673 3.195 0.000 0.00 0.00 O+0 HETATM 119 C UNK 0 0.994 3.195 0.000 0.00 0.00 C+0 HETATM 120 O UNK 0 -0.340 -2.195 0.000 0.00 0.00 O+0 HETATM 121 C UNK 0 -1.673 -1.425 0.000 0.00 0.00 C+0 HETATM 122 O UNK 0 -3.007 -2.195 0.000 0.00 0.00 O+0 HETATM 123 C UNK 0 -1.673 0.115 0.000 0.00 0.00 C+0 HETATM 124 O UNK 0 2.328 -3.735 0.000 0.00 0.00 O+0 HETATM 125 C UNK 0 0.994 -4.505 0.000 0.00 0.00 C+0 HETATM 126 O UNK 0 -0.340 -3.735 0.000 0.00 0.00 O+0 HETATM 127 C UNK 0 0.994 -6.045 0.000 0.00 0.00 C+0 HETATM 128 O UNK 0 10.330 -2.195 0.000 0.00 0.00 O+0 HETATM 129 C UNK 0 10.330 -3.735 0.000 0.00 0.00 C+0 HETATM 130 O UNK 0 11.762 -4.311 0.000 0.00 0.00 O+0 HETATM 131 C UNK 0 8.996 -4.505 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 10.330 0.885 0.000 0.00 0.00 O+0 HETATM 133 C UNK 0 10.330 2.425 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 8.996 3.195 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 8.996 4.735 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 10.330 5.505 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 11.663 4.735 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 11.663 3.195 0.000 0.00 0.00 C+0 HETATM 139 O UNK 0 13.170 2.875 0.000 0.00 0.00 O+0 HETATM 140 C UNK 0 13.646 1.410 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 15.152 1.090 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 15.628 -0.374 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 14.597 -1.519 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 13.091 -1.199 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 12.615 0.266 0.000 0.00 0.00 C+0 HETATM 146 O UNK 0 12.061 -2.343 0.000 0.00 0.00 O+0 HETATM 147 C UNK 0 12.536 -3.808 0.000 0.00 0.00 C+0 HETATM 148 O UNK 0 11.506 -4.952 0.000 0.00 0.00 O+0 HETATM 149 C UNK 0 14.043 -4.128 0.000 0.00 0.00 C+0 HETATM 150 O UNK 0 15.073 -2.984 0.000 0.00 0.00 O+0 HETATM 151 C UNK 0 16.580 -3.304 0.000 0.00 0.00 C+0 HETATM 152 O UNK 0 17.055 -4.768 0.000 0.00 0.00 O+0 HETATM 153 C UNK 0 17.610 -2.159 0.000 0.00 0.00 C+0 HETATM 154 O UNK 0 17.134 -0.695 0.000 0.00 0.00 O+0 HETATM 155 C UNK 0 18.165 0.450 0.000 0.00 0.00 C+0 HETATM 156 O UNK 0 19.671 0.130 0.000 0.00 0.00 O+0 HETATM 157 C UNK 0 17.689 1.914 0.000 0.00 0.00 C+0 HETATM 158 O UNK 0 12.997 5.505 0.000 0.00 0.00 O+0 HETATM 159 C UNK 0 12.997 7.045 0.000 0.00 0.00 C+0 HETATM 160 O UNK 0 11.663 7.815 0.000 0.00 0.00 O+0 HETATM 161 C UNK 0 14.331 7.815 0.000 0.00 0.00 C+0 HETATM 162 O UNK 0 10.330 7.045 0.000 0.00 0.00 O+0 HETATM 163 C UNK 0 8.996 7.815 0.000 0.00 0.00 C+0 HETATM 164 O UNK 0 7.662 7.045 0.000 0.00 0.00 O+0 HETATM 165 C UNK 0 8.996 9.355 0.000 0.00 0.00 C+0 HETATM 166 O UNK 0 7.662 5.505 0.000 0.00 0.00 O+0 HETATM 167 C UNK 0 5.746 5.032 0.000 0.00 0.00 C+0 HETATM 168 O UNK 0 5.423 3.489 0.000 0.00 0.00 O+0 HETATM 169 C UNK 0 4.995 5.505 0.000 0.00 0.00 C+0 HETATM 170 O UNK 0 7.662 2.425 0.000 0.00 0.00 O+0 HETATM 171 C UNK 0 6.329 3.195 0.000 0.00 0.00 C+0 HETATM 172 O UNK 0 4.995 2.425 0.000 0.00 0.00 O+0 HETATM 173 C UNK 0 6.329 4.735 0.000 0.00 0.00 C+0 CONECT 1 2 6 170 CONECT 2 1 3 132 CONECT 3 2 4 128 CONECT 4 3 5 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 13 CONECT 9 8 10 124 CONECT 10 9 11 120 CONECT 11 10 12 116 CONECT 12 11 13 CONECT 13 12 8 14 CONECT 14 13 15 CONECT 15 14 16 20 CONECT 16 15 17 112 CONECT 17 16 18 CONECT 18 17 19 25 CONECT 19 18 20 CONECT 20 19 15 21 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 CONECT 25 18 26 CONECT 26 25 27 31 CONECT 27 26 28 44 CONECT 28 27 29 CONECT 29 28 30 40 CONECT 30 29 31 36 CONECT 31 30 26 32 CONECT 32 31 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 CONECT 36 30 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 CONECT 40 29 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 CONECT 44 27 45 CONECT 45 44 46 50 CONECT 46 45 47 108 CONECT 47 46 48 CONECT 48 47 49 55 CONECT 49 48 50 CONECT 50 49 45 51 CONECT 51 50 52 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 CONECT 55 48 56 CONECT 56 55 57 61 CONECT 57 56 58 104 CONECT 58 57 59 100 CONECT 59 58 60 96 CONECT 60 59 61 CONECT 61 60 56 62 CONECT 62 61 63 CONECT 63 62 64 68 CONECT 64 63 65 92 CONECT 65 64 66 CONECT 66 65 67 73 CONECT 67 66 68 CONECT 68 67 63 69 CONECT 69 68 70 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 CONECT 73 66 74 CONECT 74 73 75 79 CONECT 75 74 76 88 CONECT 76 75 77 CONECT 77 76 78 84 CONECT 78 77 79 CONECT 79 78 74 80 CONECT 80 79 81 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 CONECT 84 77 85 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 CONECT 88 75 89 CONECT 89 88 90 91 CONECT 90 89 CONECT 91 89 CONECT 92 64 93 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 CONECT 96 59 97 CONECT 97 96 98 99 CONECT 98 97 CONECT 99 97 CONECT 100 58 101 CONECT 101 100 102 103 CONECT 102 101 CONECT 103 101 CONECT 104 57 105 CONECT 105 104 106 107 CONECT 106 105 CONECT 107 105 CONECT 108 46 109 CONECT 109 108 110 111 CONECT 110 109 CONECT 111 109 CONECT 112 16 113 CONECT 113 112 114 115 CONECT 114 113 CONECT 115 113 CONECT 116 11 117 CONECT 117 116 118 119 CONECT 118 117 CONECT 119 117 CONECT 120 10 121 CONECT 121 120 122 123 CONECT 122 121 CONECT 123 121 CONECT 124 9 125 CONECT 125 124 126 127 CONECT 126 125 CONECT 127 125 CONECT 128 3 129 CONECT 129 128 130 131 CONECT 130 129 CONECT 131 129 CONECT 132 2 133 CONECT 133 132 134 138 CONECT 134 133 135 CONECT 135 134 136 166 CONECT 136 135 137 162 CONECT 137 136 138 158 CONECT 138 137 133 139 CONECT 139 138 140 CONECT 140 139 141 145 CONECT 141 140 142 CONECT 142 141 143 154 CONECT 143 142 144 150 CONECT 144 143 145 146 CONECT 145 144 140 CONECT 146 144 147 CONECT 147 146 148 149 CONECT 148 147 CONECT 149 147 CONECT 150 143 151 CONECT 151 150 152 153 CONECT 152 151 CONECT 153 151 CONECT 154 142 155 CONECT 155 154 156 157 CONECT 156 155 CONECT 157 155 CONECT 158 137 159 CONECT 159 158 160 161 CONECT 160 159 CONECT 161 159 CONECT 162 136 163 CONECT 163 162 164 165 CONECT 164 163 CONECT 165 163 CONECT 166 135 167 CONECT 167 166 168 169 CONECT 168 167 CONECT 169 167 CONECT 170 1 171 CONECT 171 170 172 173 CONECT 172 171 CONECT 173 171 MASTER 0 0 0 0 0 0 0 0 173 0 364 0 END SMILES for NP0082559 (Decafuhalol A hexacosaacetate)CC(=O)OC1=CC(OC(C)=O)=C(OC2=CC(OC(C)=O)=C(OC3=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C3OC3=CC(OC(C)=O)=C(OC4=C(OC5=CC(OC(C)=O)=C(OC6=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C6OC6=CC(OC(C)=O)=C(OC7=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C7OC7=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C7)C(OC(C)=O)=C6)C(OC(C)=O)=C5)C(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C4)C(OC(C)=O)=C3)C(OC(C)=O)=C2)C(OC(C)=O)=C1 INCHI for NP0082559 (Decafuhalol A hexacosaacetate)InChI=1S/C112H94O61/c1-43(113)139-69-27-77(142-46(4)116)96(78(28-69)143-47(5)117)165-70-29-79(144-48(6)118)97(80(30-70)145-49(7)119)170-92-40-88(153-57(15)127)102(158-62(20)132)110(162-66(24)136)106(92)167-72-33-83(148-52(10)122)99(84(34-72)149-53(11)123)172-94-42-90(155-59(17)129)104(160-64(22)134)112(164-68(26)138)108(94)169-74-37-85(150-54(12)124)100(86(38-74)151-55(13)125)173-93-41-89(154-58(16)128)103(159-63(21)133)111(163-67(25)137)107(93)168-73-35-81(146-50(8)120)98(82(36-73)147-51(9)121)171-91-39-87(152-56(14)126)101(157-61(19)131)109(161-65(23)135)105(91)166-71-31-75(140-44(2)114)95(156-60(18)130)76(32-71)141-45(3)115/h27-42H,1-26H3 3D Structure for NP0082559 (Decafuhalol A hexacosaacetate) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C112H94O61 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2415.9230 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2414.42534 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-(acetyloxy)-2-[3,4,5-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]-5-[2,3,4-tris(acetyloxy)-6-[2,6-bis(acetyloxy)-4-[2,3,4-tris(acetyloxy)-6-[2,6-bis(acetyloxy)-4-[2,3,4-tris(acetyloxy)-6-[2,6-bis(acetyloxy)-4-[2,4,6-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-(acetyloxy)-2-[3,4,5-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]-5-[2,3,4-tris(acetyloxy)-6-[2,6-bis(acetyloxy)-4-[2,3,4-tris(acetyloxy)-6-[2,6-bis(acetyloxy)-4-[2,3,4-tris(acetyloxy)-6-[2,6-bis(acetyloxy)-4-[2,4,6-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(=O)OC1=CC(OC(C)=O)=C(OC2=CC(OC(C)=O)=C(OC3=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C3OC3=CC(OC(C)=O)=C(OC4=C(OC5=CC(OC(C)=O)=C(OC6=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C6OC6=CC(OC(C)=O)=C(OC7=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C7OC7=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C7)C(OC(C)=O)=C6)C(OC(C)=O)=C5)C(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C4)C(OC(C)=O)=C3)C(OC(C)=O)=C2)C(OC(C)=O)=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C112H94O61/c1-43(113)139-69-27-77(142-46(4)116)96(78(28-69)143-47(5)117)165-70-29-79(144-48(6)118)97(80(30-70)145-49(7)119)170-92-40-88(153-57(15)127)102(158-62(20)132)110(162-66(24)136)106(92)167-72-33-83(148-52(10)122)99(84(34-72)149-53(11)123)172-94-42-90(155-59(17)129)104(160-64(22)134)112(164-68(26)138)108(94)169-74-37-85(150-54(12)124)100(86(38-74)151-55(13)125)173-93-41-89(154-58(16)128)103(159-63(21)133)111(163-67(25)137)107(93)168-73-35-81(146-50(8)120)98(82(36-73)147-51(9)121)171-91-39-87(152-56(14)126)101(157-61(19)131)109(161-65(23)135)105(91)166-71-31-75(140-44(2)114)95(156-60(18)130)76(32-71)141-45(3)115/h27-42H,1-26H3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YTHPOIRWEJIJGY-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aromatic homomonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00049439 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 101919838 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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