Showing NP-Card for Applanatumin A (NP0013849)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 23:09:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:15:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0013849 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Applanatumin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Applanatumin A is found in Ganoderma applanatum. It was first documented in 2015 (PMID: 25706347). Based on a literature review very few articles have been published on 5'-{7-carboxy-7-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-formyl-8-hydroxybicyclo[3.3.1]Non-3-en-1-yl}-5-hydroxy-3-oxo-3H-spiro[1-benzofuran-2,1'-cyclopentane]-2'-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0013849 (Applanatumin A)Mrv1652306242119503D 74 79 0 0 0 0 999 V2000 -1.1408 -1.4743 -5.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 -2.2967 -4.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1591 -1.8683 -3.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 -2.7307 -2.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3494 -2.4778 -1.1696 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5690 -1.8089 -0.6787 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6531 -0.3177 -0.8502 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5377 0.2134 0.3009 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9131 -0.3487 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2973 -1.1079 -0.6773 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 -0.0259 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5043 0.7993 2.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 1.1224 3.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0507 1.9489 4.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6858 0.6169 3.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0554 -0.2119 2.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1396 -0.5240 1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5945 -1.3714 0.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 0.0741 -2.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8097 -0.7980 -2.8271 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 1.3973 -2.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2986 0.2616 -0.6712 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0686 -0.0894 0.6542 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8012 -0.3354 -1.5136 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0091 0.4979 -1.4372 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7930 1.9336 -1.9114 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2489 2.4243 -1.8491 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9153 1.6158 -0.7714 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9980 0.8347 -1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1859 0.8215 -2.6592 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8741 0.0691 -0.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7887 0.6944 -0.2295 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2161 1.4463 0.8077 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8032 1.0259 1.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7651 1.5270 3.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4344 0.9388 4.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1886 -0.1943 4.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8514 -0.7596 5.1941 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2542 -0.7216 2.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5625 -0.1034 1.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4593 -0.4494 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8610 -1.4895 -0.1715 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 -0.4818 -2.9829 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9562 -1.7450 -0.9583 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3328 -3.3044 -5.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0123 -3.5682 -2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 -3.4422 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4369 -2.3350 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 -1.9970 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 -0.0633 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 1.3185 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5065 1.2282 2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1402 2.9389 4.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4110 0.8639 4.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0626 -0.6040 2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5190 -1.7415 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 1.6759 -3.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 1.3698 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2218 0.5511 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7664 0.1280 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2495 2.5552 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4752 1.9906 -2.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2962 3.5008 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7268 2.2855 -2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3173 2.2498 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8792 0.1999 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1668 2.4237 3.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3402 1.4049 5.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7997 -0.4772 5.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8442 -1.6168 2.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 0.2515 -3.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3969 -0.2144 -3.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6999 -2.3264 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1638 -1.7778 0.1150 H 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 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 7 19 1 6 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 7 22 1 0 0 0 0 22 23 1 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 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 24 43 1 6 0 0 0 24 44 1 0 0 0 0 43 3 1 0 0 0 0 44 5 1 0 0 0 0 17 11 1 0 0 0 0 32 25 1 0 0 0 0 40 34 1 0 0 0 0 41 32 1 0 0 0 0 2 45 1 0 0 0 0 4 46 1 0 0 0 0 5 47 1 1 0 0 0 6 48 1 0 0 0 0 6 49 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 12 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 18 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 1 0 0 0 23 59 1 0 0 0 0 25 60 1 6 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 1 0 0 0 31 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 43 71 1 0 0 0 0 43 72 1 0 0 0 0 44 73 1 0 0 0 0 44 74 1 0 0 0 0 M END 3D MOL for NP0013849 (Applanatumin A)RDKit 3D 74 79 0 0 0 0 0 0 0 0999 V2000 -1.1408 -1.4743 -5.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 -2.2967 -4.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1591 -1.8683 -3.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 -2.7307 -2.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3494 -2.4778 -1.1696 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5690 -1.8089 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6531 -0.3177 -0.8502 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5377 0.2134 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9131 -0.3487 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2973 -1.1079 -0.6773 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 -0.0259 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5043 0.7993 2.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 1.1224 3.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0507 1.9489 4.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6858 0.6169 3.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0554 -0.2119 2.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1396 -0.5240 1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5945 -1.3714 0.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 0.0741 -2.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8097 -0.7980 -2.8271 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 1.3973 -2.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2986 0.2616 -0.6712 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0686 -0.0894 0.6542 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8012 -0.3354 -1.5136 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0091 0.4979 -1.4372 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7930 1.9336 -1.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2489 2.4243 -1.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9153 1.6158 -0.7714 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9980 0.8347 -1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1859 0.8215 -2.6592 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8741 0.0691 -0.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7887 0.6944 -0.2295 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2161 1.4463 0.8077 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8032 1.0259 1.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7651 1.5270 3.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4344 0.9388 4.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1886 -0.1943 4.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8514 -0.7596 5.1941 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2542 -0.7216 2.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5625 -0.1034 1.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4593 -0.4494 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8610 -1.4895 -0.1715 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 -0.4818 -2.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9562 -1.7450 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 -3.3044 -5.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0123 -3.5682 -2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 -3.4422 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4369 -2.3350 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 -1.9970 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 -0.0633 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 1.3185 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5065 1.2282 2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1402 2.9389 4.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4110 0.8639 4.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0626 -0.6040 2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5190 -1.7415 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 1.6759 -3.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 1.3698 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2218 0.5511 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7664 0.1280 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2495 2.5552 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4752 1.9906 -2.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2962 3.5008 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7268 2.2855 -2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3173 2.2498 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8792 0.1999 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1668 2.4237 3.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3402 1.4049 5.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7997 -0.4772 5.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8442 -1.6168 2.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 0.2515 -3.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3969 -0.2144 -3.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6999 -2.3264 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1638 -1.7778 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 7 19 1 6 19 20 2 0 19 21 1 0 7 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 28 32 1 0 32 33 1 1 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 37 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 24 43 1 6 24 44 1 0 43 3 1 0 44 5 1 0 17 11 1 0 32 25 1 0 40 34 1 0 41 32 1 0 2 45 1 0 4 46 1 0 5 47 1 1 6 48 1 0 6 49 1 0 8 50 1 0 8 51 1 0 12 52 1 0 14 53 1 0 15 54 1 0 16 55 1 0 18 56 1 0 21 57 1 0 22 58 1 1 23 59 1 0 25 60 1 6 26 61 1 0 26 62 1 0 27 63 1 0 27 64 1 0 28 65 1 1 31 66 1 0 35 67 1 0 36 68 1 0 38 69 1 0 39 70 1 0 43 71 1 0 43 72 1 0 44 73 1 0 44 74 1 0 M END 3D SDF for NP0013849 (Applanatumin A)Mrv1652306242119503D 74 79 0 0 0 0 999 V2000 -1.1408 -1.4743 -5.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 -2.2967 -4.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1591 -1.8683 -3.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 -2.7307 -2.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3494 -2.4778 -1.1696 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5690 -1.8089 -0.6787 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6531 -0.3177 -0.8502 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5377 0.2134 0.3009 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9131 -0.3487 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2973 -1.1079 -0.6773 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 -0.0259 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5043 0.7993 2.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 1.1224 3.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0507 1.9489 4.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6858 0.6169 3.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0554 -0.2119 2.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1396 -0.5240 1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5945 -1.3714 0.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 0.0741 -2.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8097 -0.7980 -2.8271 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 1.3973 -2.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2986 0.2616 -0.6712 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0686 -0.0894 0.6542 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8012 -0.3354 -1.5136 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0091 0.4979 -1.4372 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7930 1.9336 -1.9114 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2489 2.4243 -1.8491 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9153 1.6158 -0.7714 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9980 0.8347 -1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1859 0.8215 -2.6592 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8741 0.0691 -0.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7887 0.6944 -0.2295 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2161 1.4463 0.8077 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8032 1.0259 1.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7651 1.5270 3.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4344 0.9388 4.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1886 -0.1943 4.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8514 -0.7596 5.1941 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2542 -0.7216 2.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5625 -0.1034 1.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4593 -0.4494 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8610 -1.4895 -0.1715 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 -0.4818 -2.9829 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9562 -1.7450 -0.9583 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3328 -3.3044 -5.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0123 -3.5682 -2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 -3.4422 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4369 -2.3350 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 -1.9970 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 -0.0633 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 1.3185 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5065 1.2282 2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1402 2.9389 4.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4110 0.8639 4.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0626 -0.6040 2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5190 -1.7415 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 1.6759 -3.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 1.3698 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2218 0.5511 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7664 0.1280 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2495 2.5552 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4752 1.9906 -2.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2962 3.5008 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7268 2.2855 -2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3173 2.2498 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8792 0.1999 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1668 2.4237 3.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3402 1.4049 5.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7997 -0.4772 5.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8442 -1.6168 2.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 0.2515 -3.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3969 -0.2144 -3.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6999 -2.3264 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1638 -1.7778 0.1150 H 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 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 7 19 1 6 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 7 22 1 0 0 0 0 22 23 1 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 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 24 43 1 6 0 0 0 24 44 1 0 0 0 0 43 3 1 0 0 0 0 44 5 1 0 0 0 0 17 11 1 0 0 0 0 32 25 1 0 0 0 0 40 34 1 0 0 0 0 41 32 1 0 0 0 0 2 45 1 0 0 0 0 4 46 1 0 0 0 0 5 47 1 1 0 0 0 6 48 1 0 0 0 0 6 49 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 12 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 18 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 1 0 0 0 23 59 1 0 0 0 0 25 60 1 6 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 1 0 0 0 31 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 43 71 1 0 0 0 0 43 72 1 0 0 0 0 44 73 1 0 0 0 0 44 74 1 0 0 0 0 M END > <DATABASE_ID> NP0013849 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@@]11OC2=C([H])C([H])=C(O[H])C([H])=C2C1=O)[C@@]12C([H])([H])C(C([H])=O)=C([H])[C@@]([H])(C([H])([H])[C@](C(=O)O[H])(C([H])([H])C(=O)C3=C([H])C(O[H])=C([H])C([H])=C3O[H])[C@]1([H])O[H])C2([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C32H30O12/c33-14-16-7-15-10-30(12-16,28(41)31(11-15,29(42)43)13-23(37)19-8-17(34)1-4-22(19)36)25-6-3-21(27(39)40)32(25)26(38)20-9-18(35)2-5-24(20)44-32/h1-2,4-5,7-9,14-15,21,25,28,34-36,41H,3,6,10-13H2,(H,39,40)(H,42,43)/t15-,21+,25+,28-,30-,31+,32+/m1/s1 > <INCHI_KEY> FJKXTYHCAANBDR-UHFFFAOYSA-N > <FORMULA> C32H30O12 > <MOLECULAR_WEIGHT> 606.58 > <EXACT_MASS> 606.173726406 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 74 > <JCHEM_AVERAGE_POLARIZABILITY> 59.76945248344902 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,2'R,5'S)-5'-[(1R,5R,7S,8R)-7-carboxy-7-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-formyl-8-hydroxybicyclo[3.3.1]non-3-en-1-yl]-5-hydroxy-3-oxo-3H-spiro[1-benzofuran-2,1'-cyclopentane]-2'-carboxylic acid > <ALOGPS_LOGP> 2.25 > <JCHEM_LOGP> 2.8067428933333334 > <ALOGPS_LOGS> -3.35 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 3.879606867768877 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.2243785149047812 > <JCHEM_PKA_STRONGEST_BASIC> -3.231194610002678 > <JCHEM_POLAR_SURFACE_AREA> 215.95999999999998 > <JCHEM_REFRACTIVITY> 150.66729999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.69e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,2'R,5'S)-5'-[(1R,5R,7S,8R)-7-carboxy-7-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-formyl-8-hydroxybicyclo[3.3.1]non-3-en-1-yl]-5-hydroxy-3-oxospiro[1-benzofuran-2,1'-cyclopentane]-2'-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0013849 (Applanatumin A)RDKit 3D 74 79 0 0 0 0 0 0 0 0999 V2000 -1.1408 -1.4743 -5.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 -2.2967 -4.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1591 -1.8683 -3.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 -2.7307 -2.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3494 -2.4778 -1.1696 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5690 -1.8089 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6531 -0.3177 -0.8502 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5377 0.2134 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9131 -0.3487 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2973 -1.1079 -0.6773 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 -0.0259 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5043 0.7993 2.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 1.1224 3.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0507 1.9489 4.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6858 0.6169 3.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0554 -0.2119 2.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1396 -0.5240 1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5945 -1.3714 0.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 0.0741 -2.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8097 -0.7980 -2.8271 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 1.3973 -2.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2986 0.2616 -0.6712 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0686 -0.0894 0.6542 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8012 -0.3354 -1.5136 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0091 0.4979 -1.4372 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7930 1.9336 -1.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2489 2.4243 -1.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9153 1.6158 -0.7714 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9980 0.8347 -1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1859 0.8215 -2.6592 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8741 0.0691 -0.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7887 0.6944 -0.2295 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2161 1.4463 0.8077 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8032 1.0259 1.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7651 1.5270 3.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4344 0.9388 4.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1886 -0.1943 4.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8514 -0.7596 5.1941 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2542 -0.7216 2.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5625 -0.1034 1.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4593 -0.4494 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8610 -1.4895 -0.1715 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 -0.4818 -2.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9562 -1.7450 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 -3.3044 -5.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0123 -3.5682 -2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 -3.4422 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4369 -2.3350 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 -1.9970 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 -0.0633 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 1.3185 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5065 1.2282 2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1402 2.9389 4.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4110 0.8639 4.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0626 -0.6040 2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5190 -1.7415 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 1.6759 -3.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 1.3698 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2218 0.5511 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7664 0.1280 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2495 2.5552 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4752 1.9906 -2.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2962 3.5008 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7268 2.2855 -2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3173 2.2498 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8792 0.1999 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1668 2.4237 3.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3402 1.4049 5.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7997 -0.4772 5.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8442 -1.6168 2.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 0.2515 -3.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3969 -0.2144 -3.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6999 -2.3264 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1638 -1.7778 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 7 19 1 6 19 20 2 0 19 21 1 0 7 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 28 32 1 0 32 33 1 1 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 37 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 24 43 1 6 24 44 1 0 43 3 1 0 44 5 1 0 17 11 1 0 32 25 1 0 40 34 1 0 41 32 1 0 2 45 1 0 4 46 1 0 5 47 1 1 6 48 1 0 6 49 1 0 8 50 1 0 8 51 1 0 12 52 1 0 14 53 1 0 15 54 1 0 16 55 1 0 18 56 1 0 21 57 1 0 22 58 1 1 23 59 1 0 25 60 1 6 26 61 1 0 26 62 1 0 27 63 1 0 27 64 1 0 28 65 1 1 31 66 1 0 35 67 1 0 36 68 1 0 38 69 1 0 39 70 1 0 43 71 1 0 43 72 1 0 44 73 1 0 44 74 1 0 M END PDB for NP0013849 (Applanatumin A)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 O UNK 0 -1.141 -1.474 -5.482 0.00 0.00 O+0 HETATM 2 C UNK 0 -0.553 -2.297 -4.739 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.159 -1.868 -3.408 0.00 0.00 C+0 HETATM 4 C UNK 0 0.459 -2.731 -2.622 0.00 0.00 C+0 HETATM 5 C UNK 0 0.349 -2.478 -1.170 0.00 0.00 C+0 HETATM 6 C UNK 0 1.569 -1.809 -0.679 0.00 0.00 C+0 HETATM 7 C UNK 0 1.653 -0.318 -0.850 0.00 0.00 C+0 HETATM 8 C UNK 0 2.538 0.213 0.301 0.00 0.00 C+0 HETATM 9 C UNK 0 3.913 -0.349 0.243 0.00 0.00 C+0 HETATM 10 O UNK 0 4.297 -1.108 -0.677 0.00 0.00 O+0 HETATM 11 C UNK 0 4.863 -0.026 1.273 0.00 0.00 C+0 HETATM 12 C UNK 0 4.504 0.799 2.315 0.00 0.00 C+0 HETATM 13 C UNK 0 5.408 1.122 3.325 0.00 0.00 C+0 HETATM 14 O UNK 0 5.051 1.949 4.369 0.00 0.00 O+0 HETATM 15 C UNK 0 6.686 0.617 3.296 0.00 0.00 C+0 HETATM 16 C UNK 0 7.055 -0.212 2.256 0.00 0.00 C+0 HETATM 17 C UNK 0 6.140 -0.524 1.256 0.00 0.00 C+0 HETATM 18 O UNK 0 6.595 -1.371 0.236 0.00 0.00 O+0 HETATM 19 C UNK 0 2.357 0.074 -2.070 0.00 0.00 C+0 HETATM 20 O UNK 0 2.810 -0.798 -2.827 0.00 0.00 O+0 HETATM 21 O UNK 0 2.529 1.397 -2.393 0.00 0.00 O+0 HETATM 22 C UNK 0 0.299 0.262 -0.671 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.069 -0.089 0.654 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.801 -0.335 -1.514 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.009 0.498 -1.437 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.793 1.934 -1.911 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.249 2.424 -1.849 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.915 1.616 -0.771 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.998 0.835 -1.399 0.00 0.00 C+0 HETATM 30 O UNK 0 -5.186 0.822 -2.659 0.00 0.00 O+0 HETATM 31 O UNK 0 -5.874 0.069 -0.650 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.789 0.694 -0.230 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.216 1.446 0.808 0.00 0.00 O+0 HETATM 34 C UNK 0 -2.803 1.026 1.991 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.765 1.527 3.299 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.434 0.939 4.332 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.189 -0.194 4.121 0.00 0.00 C+0 HETATM 38 O UNK 0 -4.851 -0.760 5.194 0.00 0.00 O+0 HETATM 39 C UNK 0 -4.254 -0.722 2.850 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.563 -0.103 1.812 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.459 -0.449 0.377 0.00 0.00 C+0 HETATM 42 O UNK 0 -3.861 -1.490 -0.172 0.00 0.00 O+0 HETATM 43 C UNK 0 -0.457 -0.482 -2.983 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.956 -1.745 -0.958 0.00 0.00 C+0 HETATM 45 H UNK 0 -0.333 -3.304 -5.059 0.00 0.00 H+0 HETATM 46 H UNK 0 1.012 -3.568 -2.983 0.00 0.00 H+0 HETATM 47 H UNK 0 0.242 -3.442 -0.617 0.00 0.00 H+0 HETATM 48 H UNK 0 2.437 -2.335 -1.142 0.00 0.00 H+0 HETATM 49 H UNK 0 1.612 -1.997 0.439 0.00 0.00 H+0 HETATM 50 H UNK 0 2.059 -0.063 1.289 0.00 0.00 H+0 HETATM 51 H UNK 0 2.586 1.319 0.300 0.00 0.00 H+0 HETATM 52 H UNK 0 3.506 1.228 2.388 0.00 0.00 H+0 HETATM 53 H UNK 0 5.140 2.939 4.395 0.00 0.00 H+0 HETATM 54 H UNK 0 7.411 0.864 4.089 0.00 0.00 H+0 HETATM 55 H UNK 0 8.063 -0.604 2.243 0.00 0.00 H+0 HETATM 56 H UNK 0 7.519 -1.742 0.210 0.00 0.00 H+0 HETATM 57 H UNK 0 2.320 1.676 -3.347 0.00 0.00 H+0 HETATM 58 H UNK 0 0.329 1.370 -0.730 0.00 0.00 H+0 HETATM 59 H UNK 0 0.222 0.551 1.323 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.766 0.128 -2.220 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.250 2.555 -1.204 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.475 1.991 -2.956 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.296 3.501 -1.607 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.727 2.285 -2.837 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.317 2.250 0.045 0.00 0.00 H+0 HETATM 66 H UNK 0 -6.879 0.200 -0.682 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.167 2.424 3.461 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.340 1.405 5.307 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.800 -0.477 5.430 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.844 -1.617 2.660 0.00 0.00 H+0 HETATM 71 H UNK 0 0.267 0.252 -3.355 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.397 -0.214 -3.563 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.700 -2.326 -1.580 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.164 -1.778 0.115 0.00 0.00 H+0 CONECT 1 2 CONECT 2 1 3 45 CONECT 3 2 4 43 CONECT 4 3 5 46 CONECT 5 4 6 44 47 CONECT 6 5 7 48 49 CONECT 7 6 8 19 22 CONECT 8 7 9 50 51 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 17 CONECT 12 11 13 52 CONECT 13 12 14 15 CONECT 14 13 53 CONECT 15 13 16 54 CONECT 16 15 17 55 CONECT 17 16 18 11 CONECT 18 17 56 CONECT 19 7 20 21 CONECT 20 19 CONECT 21 19 57 CONECT 22 7 23 24 58 CONECT 23 22 59 CONECT 24 22 25 43 44 CONECT 25 24 26 32 60 CONECT 26 25 27 61 62 CONECT 27 26 28 63 64 CONECT 28 27 29 32 65 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 66 CONECT 32 28 33 25 41 CONECT 33 32 34 CONECT 34 33 35 40 CONECT 35 34 36 67 CONECT 36 35 37 68 CONECT 37 36 38 39 CONECT 38 37 69 CONECT 39 37 40 70 CONECT 40 39 41 34 CONECT 41 40 42 32 CONECT 42 41 CONECT 43 24 3 71 72 CONECT 44 24 5 73 74 CONECT 45 2 CONECT 46 4 CONECT 47 5 CONECT 48 6 CONECT 49 6 CONECT 50 8 CONECT 51 8 CONECT 52 12 CONECT 53 14 CONECT 54 15 CONECT 55 16 CONECT 56 18 CONECT 57 21 CONECT 58 22 CONECT 59 23 CONECT 60 25 CONECT 61 26 CONECT 62 26 CONECT 63 27 CONECT 64 27 CONECT 65 28 CONECT 66 31 CONECT 67 35 CONECT 68 36 CONECT 69 38 CONECT 70 39 CONECT 71 43 CONECT 72 43 CONECT 73 44 CONECT 74 44 MASTER 0 0 0 0 0 0 0 0 74 0 158 0 END SMILES for NP0013849 (Applanatumin A)[H]OC(=O)[C@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@@]11OC2=C([H])C([H])=C(O[H])C([H])=C2C1=O)[C@@]12C([H])([H])C(C([H])=O)=C([H])[C@@]([H])(C([H])([H])[C@](C(=O)O[H])(C([H])([H])C(=O)C3=C([H])C(O[H])=C([H])C([H])=C3O[H])[C@]1([H])O[H])C2([H])[H] INCHI for NP0013849 (Applanatumin A)InChI=1S/C32H30O12/c33-14-16-7-15-10-30(12-16,28(41)31(11-15,29(42)43)13-23(37)19-8-17(34)1-4-22(19)36)25-6-3-21(27(39)40)32(25)26(38)20-9-18(35)2-5-24(20)44-32/h1-2,4-5,7-9,14-15,21,25,28,34-36,41H,3,6,10-13H2,(H,39,40)(H,42,43)/t15-,21+,25+,28-,30-,31+,32+/m1/s1 3D Structure for NP0013849 (Applanatumin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C32H30O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 606.5800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 606.17373 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,2'R,5'S)-5'-[(1R,5R,7S,8R)-7-carboxy-7-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-formyl-8-hydroxybicyclo[3.3.1]non-3-en-1-yl]-5-hydroxy-3-oxo-3H-spiro[1-benzofuran-2,1'-cyclopentane]-2'-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,2'R,5'S)-5'-[(1R,5R,7S,8R)-7-carboxy-7-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-formyl-8-hydroxybicyclo[3.3.1]non-3-en-1-yl]-5-hydroxy-3-oxospiro[1-benzofuran-2,1'-cyclopentane]-2'-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | OC1C(CC(=O)C2=C(O)C=CC(O)=C2)(CC2CC1(CC(C=O)=C2)C1CCC(C(O)=O)C11OC2=C(C=C(O)C=C2)C1=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H30O12/c33-14-16-7-15-10-30(12-16,28(41)31(11-15,29(42)43)13-23(37)19-8-17(34)1-4-22(19)36)25-6-3-21(27(39)40)32(25)26(38)20-9-18(35)2-5-24(20)44-32/h1-2,4-5,7-9,14-15,21,25,28,34-36,41H,3,6,10-13H2,(H,39,40)(H,42,43) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FJKXTYHCAANBDR-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | NPA012019 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444670 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139586449 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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