Showing NP-Card for Ustilaginoidin M (NP0013906)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 23:12:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:15:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0013906 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ustilaginoidin M | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Ustilaginoidin M is found in Ustilaginoidea virens. Based on a literature review very few articles have been published on Ustilaginoidin M. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0013906 (Ustilaginoidin M)Mrv1652306242119513D 64 69 0 0 0 0 999 V2000 5.9065 2.2445 -0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 1.6988 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7098 1.7802 0.0147 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9052 1.3123 0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5343 1.4138 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 0.9206 1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 1.0340 1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2417 1.6659 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 3.0376 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 3.8356 1.3001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 3.6195 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 2.8190 -1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9036 3.4562 -2.8991 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3843 1.4463 -1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9983 0.6396 -2.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5836 1.1022 -3.7274 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0431 -0.7504 -2.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4819 -1.3045 -1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 -0.5472 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8249 0.8576 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5206 -2.7081 -1.1018 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6128 -3.4412 -1.6279 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2688 -4.9050 -1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7922 -3.0792 -3.0670 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1449 -3.6268 -3.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6724 -1.6407 -3.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1025 -1.1414 -4.4494 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5741 0.5636 2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8459 0.6816 2.4645 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0301 -0.0350 3.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3368 -0.1631 3.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8959 -0.7625 4.9626 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 0.3215 2.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5612 0.2019 3.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0046 -0.4072 4.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 0.6978 2.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7883 0.6025 2.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3629 0.0140 3.3336 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5881 1.1127 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0615 1.0037 1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6681 2.9464 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4269 1.3998 -1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3286 2.7633 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0777 1.8857 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5770 4.8154 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 4.6880 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8927 4.4346 -3.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7184 1.9556 -4.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 -0.9186 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5224 -3.1878 -1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3015 -5.0934 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0545 -5.4767 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2559 -5.3304 -2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 -3.6721 -3.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8856 -2.7899 -3.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0829 -4.1370 -4.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4795 -4.3333 -2.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 -0.4029 4.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2645 -1.1069 5.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7971 -0.6495 4.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3608 -0.0359 3.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3598 1.4698 2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3108 -0.0838 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6409 1.3751 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 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 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 18 21 1 0 0 0 0 21 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 24 26 1 0 0 0 0 26 27 2 0 0 0 0 7 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 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 1 0 0 0 0 39 2 2 0 0 0 0 36 4 1 0 0 0 0 33 6 1 0 0 0 0 20 8 1 0 0 0 0 20 14 1 0 0 0 0 26 17 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 5 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 13 47 1 0 0 0 0 16 48 1 0 0 0 0 19 49 1 0 0 0 0 22 50 1 1 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 6 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 30 58 1 0 0 0 0 32 59 1 0 0 0 0 35 60 1 0 0 0 0 38 61 1 0 0 0 0 40 62 1 0 0 0 0 40 63 1 0 0 0 0 40 64 1 0 0 0 0 M END 3D MOL for NP0013906 (Ustilaginoidin M)RDKit 3D 64 69 0 0 0 0 0 0 0 0999 V2000 5.9065 2.2445 -0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 1.6988 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7098 1.7802 0.0147 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9052 1.3123 0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5343 1.4138 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 0.9206 1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 1.0340 1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2417 1.6659 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 3.0376 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 3.8356 1.3001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 3.6195 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 2.8190 -1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9036 3.4562 -2.8991 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3843 1.4463 -1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9983 0.6396 -2.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5836 1.1022 -3.7274 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0431 -0.7504 -2.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4819 -1.3045 -1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 -0.5472 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8249 0.8576 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5206 -2.7081 -1.1018 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6128 -3.4412 -1.6279 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2688 -4.9050 -1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7922 -3.0792 -3.0670 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1449 -3.6268 -3.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6724 -1.6407 -3.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1025 -1.1414 -4.4494 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5741 0.5636 2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8459 0.6816 2.4645 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0301 -0.0350 3.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3368 -0.1631 3.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8959 -0.7625 4.9626 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 0.3215 2.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5612 0.2019 3.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0046 -0.4072 4.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 0.6978 2.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7883 0.6025 2.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3629 0.0140 3.3336 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5881 1.1127 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0615 1.0037 1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6681 2.9464 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4269 1.3998 -1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3286 2.7633 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0777 1.8857 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5770 4.8154 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 4.6880 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8927 4.4346 -3.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7184 1.9556 -4.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 -0.9186 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5224 -3.1878 -1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3015 -5.0934 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0545 -5.4767 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2559 -5.3304 -2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 -3.6721 -3.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8856 -2.7899 -3.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0829 -4.1370 -4.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4795 -4.3333 -2.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 -0.4029 4.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2645 -1.1069 5.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7971 -0.6495 4.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3608 -0.0359 3.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3598 1.4698 2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3108 -0.0838 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6409 1.3751 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 18 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 2 0 7 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 34 35 1 0 34 36 1 0 36 37 2 0 37 38 1 0 37 39 1 0 39 40 1 0 39 2 2 0 36 4 1 0 33 6 1 0 20 8 1 0 20 14 1 0 26 17 1 0 1 41 1 0 1 42 1 0 1 43 1 0 5 44 1 0 10 45 1 0 11 46 1 0 13 47 1 0 16 48 1 0 19 49 1 0 22 50 1 1 23 51 1 0 23 52 1 0 23 53 1 0 24 54 1 6 25 55 1 0 25 56 1 0 25 57 1 0 30 58 1 0 32 59 1 0 35 60 1 0 38 61 1 0 40 62 1 0 40 63 1 0 40 64 1 0 M END 3D SDF for NP0013906 (Ustilaginoidin M)Mrv1652306242119513D 64 69 0 0 0 0 999 V2000 5.9065 2.2445 -0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 1.6988 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7098 1.7802 0.0147 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9052 1.3123 0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5343 1.4138 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 0.9206 1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 1.0340 1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2417 1.6659 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 3.0376 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 3.8356 1.3001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 3.6195 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 2.8190 -1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9036 3.4562 -2.8991 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3843 1.4463 -1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9983 0.6396 -2.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5836 1.1022 -3.7274 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0431 -0.7504 -2.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4819 -1.3045 -1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 -0.5472 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8249 0.8576 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5206 -2.7081 -1.1018 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6128 -3.4412 -1.6279 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2688 -4.9050 -1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7922 -3.0792 -3.0670 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1449 -3.6268 -3.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6724 -1.6407 -3.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1025 -1.1414 -4.4494 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5741 0.5636 2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8459 0.6816 2.4645 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0301 -0.0350 3.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3368 -0.1631 3.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8959 -0.7625 4.9626 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 0.3215 2.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5612 0.2019 3.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0046 -0.4072 4.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 0.6978 2.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7883 0.6025 2.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3629 0.0140 3.3336 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5881 1.1127 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0615 1.0037 1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6681 2.9464 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4269 1.3998 -1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3286 2.7633 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0777 1.8857 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5770 4.8154 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 4.6880 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8927 4.4346 -3.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7184 1.9556 -4.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 -0.9186 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5224 -3.1878 -1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3015 -5.0934 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0545 -5.4767 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2559 -5.3304 -2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 -3.6721 -3.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8856 -2.7899 -3.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0829 -4.1370 -4.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4795 -4.3333 -2.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 -0.4029 4.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2645 -1.1069 5.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7971 -0.6495 4.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3608 -0.0359 3.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3598 1.4698 2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3108 -0.0838 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6409 1.3751 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 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 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 18 21 1 0 0 0 0 21 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 24 26 1 0 0 0 0 26 27 2 0 0 0 0 7 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 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 1 0 0 0 0 39 2 2 0 0 0 0 36 4 1 0 0 0 0 33 6 1 0 0 0 0 20 8 1 0 0 0 0 20 14 1 0 0 0 0 26 17 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 5 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 13 47 1 0 0 0 0 16 48 1 0 0 0 0 19 49 1 0 0 0 0 22 50 1 1 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 6 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 30 58 1 0 0 0 0 32 59 1 0 0 0 0 35 60 1 0 0 0 0 38 61 1 0 0 0 0 40 62 1 0 0 0 0 40 63 1 0 0 0 0 40 64 1 0 0 0 0 M END > <DATABASE_ID> NP0013906 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C(=O)C(=C2C([H])=C3OC(=C(C(O[H])=C3C(O[H])=C12)C([H])([H])[H])C([H])([H])[H])C1=C(O[H])C([H])=C(O[H])C2=C(O[H])C3=C(O[C@]([H])(C([H])([H])[H])[C@]([H])(C3=O)C([H])([H])[H])C([H])=C12 > <INCHI_IDENTIFIER> InChI=1S/C30H24O10/c1-9-11(3)39-19-5-13-21(15(31)7-17(33)23(13)29(37)25(19)27(9)35)22-14-6-20-26(28(36)10(2)12(4)40-20)30(38)24(14)18(34)8-16(22)32/h5-9,11,31,33-34,36-38H,1-4H3/t9-,11-/m1/s1 > <INCHI_KEY> BDIZPQDFMHMOFZ-MWLCHTKSSA-N > <FORMULA> C30H24O10 > <MOLECULAR_WEIGHT> 544.512 > <EXACT_MASS> 544.136946973 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 64 > <JCHEM_AVERAGE_POLARIZABILITY> 56.42929896033621 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 4,5,6-trihydroxy-2,3-dimethyl-9-[(2R,3R)-5,6,8-trihydroxy-2,3-dimethyl-4-oxo-2H,3H,4H-naphtho[2,3-b]pyran-9-yl]-8H-cyclohexa[g]chromen-8-one > <ALOGPS_LOGP> 2.76 > <JCHEM_LOGP> 3.1034746869999994 > <ALOGPS_LOGS> -4.76 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.664980232202384 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.998257458396411 > <JCHEM_PKA_STRONGEST_BASIC> 2.625929756104416 > <JCHEM_POLAR_SURFACE_AREA> 173.97999999999996 > <JCHEM_REFRACTIVITY> 150.2582 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.38e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> 4,5,6-trihydroxy-2,3-dimethyl-9-[(2R,3R)-5,6,8-trihydroxy-2,3-dimethyl-4-oxo-2H,3H-naphtho[2,3-b]pyran-9-yl]cyclohexa[g]chromen-8-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0013906 (Ustilaginoidin M)RDKit 3D 64 69 0 0 0 0 0 0 0 0999 V2000 5.9065 2.2445 -0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 1.6988 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7098 1.7802 0.0147 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9052 1.3123 0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5343 1.4138 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 0.9206 1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 1.0340 1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2417 1.6659 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 3.0376 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 3.8356 1.3001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 3.6195 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 2.8190 -1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9036 3.4562 -2.8991 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3843 1.4463 -1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9983 0.6396 -2.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5836 1.1022 -3.7274 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0431 -0.7504 -2.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4819 -1.3045 -1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 -0.5472 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8249 0.8576 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5206 -2.7081 -1.1018 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6128 -3.4412 -1.6279 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2688 -4.9050 -1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7922 -3.0792 -3.0670 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1449 -3.6268 -3.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6724 -1.6407 -3.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1025 -1.1414 -4.4494 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5741 0.5636 2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8459 0.6816 2.4645 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0301 -0.0350 3.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3368 -0.1631 3.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8959 -0.7625 4.9626 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 0.3215 2.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5612 0.2019 3.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0046 -0.4072 4.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 0.6978 2.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7883 0.6025 2.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3629 0.0140 3.3336 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5881 1.1127 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0615 1.0037 1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6681 2.9464 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4269 1.3998 -1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3286 2.7633 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0777 1.8857 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5770 4.8154 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 4.6880 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8927 4.4346 -3.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7184 1.9556 -4.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 -0.9186 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5224 -3.1878 -1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3015 -5.0934 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0545 -5.4767 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2559 -5.3304 -2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 -3.6721 -3.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8856 -2.7899 -3.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0829 -4.1370 -4.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4795 -4.3333 -2.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 -0.4029 4.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2645 -1.1069 5.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7971 -0.6495 4.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3608 -0.0359 3.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3598 1.4698 2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3108 -0.0838 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6409 1.3751 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 18 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 2 0 7 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 34 35 1 0 34 36 1 0 36 37 2 0 37 38 1 0 37 39 1 0 39 40 1 0 39 2 2 0 36 4 1 0 33 6 1 0 20 8 1 0 20 14 1 0 26 17 1 0 1 41 1 0 1 42 1 0 1 43 1 0 5 44 1 0 10 45 1 0 11 46 1 0 13 47 1 0 16 48 1 0 19 49 1 0 22 50 1 1 23 51 1 0 23 52 1 0 23 53 1 0 24 54 1 6 25 55 1 0 25 56 1 0 25 57 1 0 30 58 1 0 32 59 1 0 35 60 1 0 38 61 1 0 40 62 1 0 40 63 1 0 40 64 1 0 M END PDB for NP0013906 (Ustilaginoidin M)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 C UNK 0 5.907 2.244 -0.908 0.00 0.00 C+0 HETATM 2 C UNK 0 5.013 1.699 0.143 0.00 0.00 C+0 HETATM 3 O UNK 0 3.710 1.780 0.015 0.00 0.00 O+0 HETATM 4 C UNK 0 2.905 1.312 0.923 0.00 0.00 C+0 HETATM 5 C UNK 0 1.534 1.414 0.770 0.00 0.00 C+0 HETATM 6 C UNK 0 0.650 0.921 1.734 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.716 1.034 1.623 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.242 1.666 0.419 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.194 3.038 0.296 0.00 0.00 C+0 HETATM 10 O UNK 0 -0.581 3.836 1.300 0.00 0.00 O+0 HETATM 11 C UNK 0 -1.750 3.619 -0.815 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.349 2.819 -1.790 0.00 0.00 C+0 HETATM 13 O UNK 0 -2.904 3.456 -2.899 0.00 0.00 O+0 HETATM 14 C UNK 0 -2.384 1.446 -1.643 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.998 0.640 -2.594 0.00 0.00 C+0 HETATM 16 O UNK 0 -3.584 1.102 -3.727 0.00 0.00 O+0 HETATM 17 C UNK 0 -3.043 -0.750 -2.414 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.482 -1.305 -1.303 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.879 -0.547 -0.365 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.825 0.858 -0.526 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.521 -2.708 -1.102 0.00 0.00 O+0 HETATM 22 C UNK 0 -3.613 -3.441 -1.628 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.269 -4.905 -1.535 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.792 -3.079 -3.067 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.145 -3.627 -3.522 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.672 -1.641 -3.370 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.103 -1.141 -4.449 0.00 0.00 O+0 HETATM 28 C UNK 0 -1.574 0.564 2.596 0.00 0.00 C+0 HETATM 29 O UNK 0 -2.846 0.682 2.465 0.00 0.00 O+0 HETATM 30 C UNK 0 -1.030 -0.035 3.709 0.00 0.00 C+0 HETATM 31 C UNK 0 0.337 -0.163 3.851 0.00 0.00 C+0 HETATM 32 O UNK 0 0.896 -0.763 4.963 0.00 0.00 O+0 HETATM 33 C UNK 0 1.166 0.322 2.852 0.00 0.00 C+0 HETATM 34 C UNK 0 2.561 0.202 3.037 0.00 0.00 C+0 HETATM 35 O UNK 0 3.005 -0.407 4.172 0.00 0.00 O+0 HETATM 36 C UNK 0 3.410 0.698 2.075 0.00 0.00 C+0 HETATM 37 C UNK 0 4.788 0.603 2.227 0.00 0.00 C+0 HETATM 38 O UNK 0 5.363 0.014 3.334 0.00 0.00 O+0 HETATM 39 C UNK 0 5.588 1.113 1.244 0.00 0.00 C+0 HETATM 40 C UNK 0 7.061 1.004 1.415 0.00 0.00 C+0 HETATM 41 H UNK 0 6.668 2.946 -0.511 0.00 0.00 H+0 HETATM 42 H UNK 0 6.427 1.400 -1.389 0.00 0.00 H+0 HETATM 43 H UNK 0 5.329 2.763 -1.703 0.00 0.00 H+0 HETATM 44 H UNK 0 1.078 1.886 -0.116 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.577 4.815 1.140 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.727 4.688 -0.937 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.893 4.435 -3.027 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.718 1.956 -4.130 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.405 -0.919 0.548 0.00 0.00 H+0 HETATM 50 H UNK 0 -4.522 -3.188 -1.019 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.301 -5.093 -1.049 0.00 0.00 H+0 HETATM 52 H UNK 0 -4.054 -5.477 -0.971 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.256 -5.330 -2.542 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.024 -3.672 -3.645 0.00 0.00 H+0 HETATM 55 H UNK 0 -5.886 -2.790 -3.516 0.00 0.00 H+0 HETATM 56 H UNK 0 -5.083 -4.137 -4.492 0.00 0.00 H+0 HETATM 57 H UNK 0 -5.479 -4.333 -2.749 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.710 -0.403 4.467 0.00 0.00 H+0 HETATM 59 H UNK 0 0.265 -1.107 5.673 0.00 0.00 H+0 HETATM 60 H UNK 0 3.797 -0.650 4.620 0.00 0.00 H+0 HETATM 61 H UNK 0 6.361 -0.036 3.400 0.00 0.00 H+0 HETATM 62 H UNK 0 7.360 1.470 2.362 0.00 0.00 H+0 HETATM 63 H UNK 0 7.311 -0.084 1.512 0.00 0.00 H+0 HETATM 64 H UNK 0 7.641 1.375 0.568 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 1 3 39 CONECT 3 2 4 CONECT 4 3 5 36 CONECT 5 4 6 44 CONECT 6 5 7 33 CONECT 7 6 8 28 CONECT 8 7 9 20 CONECT 9 8 10 11 CONECT 10 9 45 CONECT 11 9 12 46 CONECT 12 11 13 14 CONECT 13 12 47 CONECT 14 12 15 20 CONECT 15 14 16 17 CONECT 16 15 48 CONECT 17 15 18 26 CONECT 18 17 19 21 CONECT 19 18 20 49 CONECT 20 19 8 14 CONECT 21 18 22 CONECT 22 21 23 24 50 CONECT 23 22 51 52 53 CONECT 24 22 25 26 54 CONECT 25 24 55 56 57 CONECT 26 24 27 17 CONECT 27 26 CONECT 28 7 29 30 CONECT 29 28 CONECT 30 28 31 58 CONECT 31 30 32 33 CONECT 32 31 59 CONECT 33 31 34 6 CONECT 34 33 35 36 CONECT 35 34 60 CONECT 36 34 37 4 CONECT 37 36 38 39 CONECT 38 37 61 CONECT 39 37 40 2 CONECT 40 39 62 63 64 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 5 CONECT 45 10 CONECT 46 11 CONECT 47 13 CONECT 48 16 CONECT 49 19 CONECT 50 22 CONECT 51 23 CONECT 52 23 CONECT 53 23 CONECT 54 24 CONECT 55 25 CONECT 56 25 CONECT 57 25 CONECT 58 30 CONECT 59 32 CONECT 60 35 CONECT 61 38 CONECT 62 40 CONECT 63 40 CONECT 64 40 MASTER 0 0 0 0 0 0 0 0 64 0 138 0 END SMILES for NP0013906 (Ustilaginoidin M)[H]OC1=C([H])C(=O)C(=C2C([H])=C3OC(=C(C(O[H])=C3C(O[H])=C12)C([H])([H])[H])C([H])([H])[H])C1=C(O[H])C([H])=C(O[H])C2=C(O[H])C3=C(O[C@]([H])(C([H])([H])[H])[C@]([H])(C3=O)C([H])([H])[H])C([H])=C12 INCHI for NP0013906 (Ustilaginoidin M)InChI=1S/C30H24O10/c1-9-11(3)39-19-5-13-21(15(31)7-17(33)23(13)29(37)25(19)27(9)35)22-14-6-20-26(28(36)10(2)12(4)40-20)30(38)24(14)18(34)8-16(22)32/h5-9,11,31,33-34,36-38H,1-4H3/t9-,11-/m1/s1 3D Structure for NP0013906 (Ustilaginoidin M) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H24O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 544.5120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 544.13695 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 4,5,6-trihydroxy-2,3-dimethyl-9-[(2R,3R)-5,6,8-trihydroxy-2,3-dimethyl-4-oxo-2H,3H,4H-naphtho[2,3-b]pyran-9-yl]-8H-cyclohexa[g]chromen-8-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 4,5,6-trihydroxy-2,3-dimethyl-9-[(2R,3R)-5,6,8-trihydroxy-2,3-dimethyl-4-oxo-2H,3H-naphtho[2,3-b]pyran-9-yl]cyclohexa[g]chromen-8-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H]1OC2=C(C(=O)[C@@H]1C)C(O)=C1C(O)=CC(O)=C(C1=C2)C1=C2C=C3OC(C)=C(C)C(O)=C3C(O)=C2C(O)=CC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H24O10/c1-9-11(3)39-19-5-13-21(15(31)7-17(33)23(13)29(37)25(19)27(9)35)22-14-6-20-26(28(36)10(2)12(4)40-20)30(38)24(14)18(34)8-16(22)32/h5-9,11,31,33-34,36-38H,1-4H3/t9-,11-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BDIZPQDFMHMOFZ-MWLCHTKSSA-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 | NPA011610 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78437649 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 135565668 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |