Showing NP-Card for Mangicol D (NP0003376)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:39:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:46:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003376 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Mangicol D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Mangicol D is found in Fusarium heterosporum. It was first documented in 2000 (PMID: 10956462). Based on a literature review very few articles have been published on (2S,3S,4S)-2-methyl-5-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyltetracyclo[10.3.0.0¹,⁵.0⁶,¹⁰]Pentadec-11-en-7-yl]pentane-1,2,3,4-tetrol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003376 (Mangicol D)Mrv1652306242117473D 71 74 0 0 0 0 999 V2000 -5.5944 -1.4718 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9235 -0.9783 -0.6036 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3706 0.4020 -1.0007 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1114 1.0386 -1.5437 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0984 0.5845 -0.5133 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4305 -0.8487 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4729 -1.7049 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0649 -1.3632 -0.0639 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5903 -1.8856 1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2572 -2.0367 -1.1844 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0862 -1.3650 -0.9122 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7148 0.1019 -0.8009 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7969 0.5924 -2.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6358 0.7920 0.1207 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0801 0.8697 -0.1439 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4195 1.4684 -1.3519 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8787 -0.3036 0.2429 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4125 -0.7401 1.5076 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3508 -0.0733 0.3908 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9924 -1.4160 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8574 0.3549 -0.8295 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7283 0.8671 1.4884 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1111 0.9722 1.6253 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 0.0806 -0.2695 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6987 0.8543 -1.0456 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6101 2.3320 -0.7290 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1700 2.4317 0.6986 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2334 1.3589 0.7499 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1824 0.5577 2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4917 -2.0971 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0001 -0.5586 1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9209 -2.0498 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1501 -1.6518 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1428 0.3437 -1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7931 0.9620 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9077 0.5932 -2.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2173 2.1419 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7152 -2.7813 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1971 -1.1018 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4396 -2.3520 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 -2.7457 1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6391 -1.7097 -2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 -3.1178 -1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7512 -1.6127 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 -1.7695 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0165 0.0553 -2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 0.2019 -2.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 1.6522 -2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2358 1.8333 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5439 0.3509 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 1.6852 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9254 0.9075 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -1.1440 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 -1.6394 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0616 -1.3396 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5563 -2.2334 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0060 -1.6487 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8928 -0.4585 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3881 1.9052 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3005 0.6498 2.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5101 1.5790 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 0.5321 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7594 0.6512 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6256 2.7649 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3203 2.8769 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3752 2.3151 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5839 3.4605 0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2164 1.9116 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0036 0.8395 2.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1265 -0.5385 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 0.8652 2.5510 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 5 4 1 6 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 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 6 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 12 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 6 2 1 0 0 0 0 24 8 1 0 0 0 0 25 5 1 0 0 0 0 28 5 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 33 1 6 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 7 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 1 0 0 0 16 52 1 0 0 0 0 17 53 1 6 0 0 0 18 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 1 0 0 0 25 63 1 6 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 6 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 M END 3D MOL for NP0003376 (Mangicol D)RDKit 3D 71 74 0 0 0 0 0 0 0 0999 V2000 -5.5944 -1.4718 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9235 -0.9783 -0.6036 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3706 0.4020 -1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1114 1.0386 -1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0984 0.5845 -0.5133 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4305 -0.8487 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4729 -1.7049 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0649 -1.3632 -0.0639 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5903 -1.8856 1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2572 -2.0367 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0862 -1.3650 -0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7148 0.1019 -0.8009 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7969 0.5924 -2.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6358 0.7920 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0801 0.8697 -0.1439 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4195 1.4684 -1.3519 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8787 -0.3036 0.2429 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4125 -0.7401 1.5076 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3508 -0.0733 0.3908 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9924 -1.4160 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8574 0.3549 -0.8295 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7283 0.8671 1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1111 0.9722 1.6253 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 0.0806 -0.2695 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6987 0.8543 -1.0456 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6101 2.3320 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 2.4317 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2334 1.3589 0.7499 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1824 0.5577 2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4917 -2.0971 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0001 -0.5586 1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9209 -2.0498 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1501 -1.6518 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1428 0.3437 -1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7931 0.9620 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9077 0.5932 -2.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2173 2.1419 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7152 -2.7813 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1971 -1.1018 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4396 -2.3520 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 -2.7457 1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6391 -1.7097 -2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 -3.1178 -1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7512 -1.6127 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 -1.7695 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0165 0.0553 -2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 0.2019 -2.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 1.6522 -2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2358 1.8333 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5439 0.3509 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 1.6852 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9254 0.9075 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -1.1440 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 -1.6394 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0616 -1.3396 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5563 -2.2334 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0060 -1.6487 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8928 -0.4585 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3881 1.9052 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3005 0.6498 2.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5101 1.5790 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 0.5321 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7594 0.6512 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6256 2.7649 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3203 2.8769 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3752 2.3151 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5839 3.4605 0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2164 1.9116 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0036 0.8395 2.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1265 -0.5385 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 0.8652 2.5510 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 5 4 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 1 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 6 12 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 6 19 22 1 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 6 2 1 0 24 8 1 0 25 5 1 0 28 5 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 33 1 6 3 34 1 0 3 35 1 0 4 36 1 0 4 37 1 0 7 38 1 0 9 39 1 0 9 40 1 0 9 41 1 0 10 42 1 0 10 43 1 0 11 44 1 0 11 45 1 0 13 46 1 0 13 47 1 0 13 48 1 0 14 49 1 0 14 50 1 0 15 51 1 1 16 52 1 0 17 53 1 6 18 54 1 0 20 55 1 0 20 56 1 0 20 57 1 0 21 58 1 0 22 59 1 0 22 60 1 0 23 61 1 0 24 62 1 1 25 63 1 6 26 64 1 0 26 65 1 0 27 66 1 0 27 67 1 0 28 68 1 6 29 69 1 0 29 70 1 0 29 71 1 0 M END 3D SDF for NP0003376 (Mangicol D)Mrv1652306242117473D 71 74 0 0 0 0 999 V2000 -5.5944 -1.4718 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9235 -0.9783 -0.6036 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3706 0.4020 -1.0007 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1114 1.0386 -1.5437 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0984 0.5845 -0.5133 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4305 -0.8487 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4729 -1.7049 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0649 -1.3632 -0.0639 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5903 -1.8856 1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2572 -2.0367 -1.1844 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0862 -1.3650 -0.9122 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7148 0.1019 -0.8009 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7969 0.5924 -2.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6358 0.7920 0.1207 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0801 0.8697 -0.1439 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4195 1.4684 -1.3519 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8787 -0.3036 0.2429 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4125 -0.7401 1.5076 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3508 -0.0733 0.3908 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9924 -1.4160 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8574 0.3549 -0.8295 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7283 0.8671 1.4884 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1111 0.9722 1.6253 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 0.0806 -0.2695 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6987 0.8543 -1.0456 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6101 2.3320 -0.7290 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1700 2.4317 0.6986 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2334 1.3589 0.7499 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1824 0.5577 2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4917 -2.0971 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0001 -0.5586 1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9209 -2.0498 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1501 -1.6518 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1428 0.3437 -1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7931 0.9620 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9077 0.5932 -2.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2173 2.1419 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7152 -2.7813 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1971 -1.1018 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4396 -2.3520 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 -2.7457 1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6391 -1.7097 -2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 -3.1178 -1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7512 -1.6127 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 -1.7695 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0165 0.0553 -2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 0.2019 -2.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 1.6522 -2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2358 1.8333 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5439 0.3509 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 1.6852 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9254 0.9075 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -1.1440 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 -1.6394 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0616 -1.3396 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5563 -2.2334 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0060 -1.6487 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8928 -0.4585 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3881 1.9052 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3005 0.6498 2.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5101 1.5790 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 0.5321 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7594 0.6512 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6256 2.7649 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3203 2.8769 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3752 2.3151 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5839 3.4605 0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2164 1.9116 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0036 0.8395 2.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1265 -0.5385 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 0.8652 2.5510 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 5 4 1 6 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 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 6 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 12 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 6 2 1 0 0 0 0 24 8 1 0 0 0 0 25 5 1 0 0 0 0 28 5 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 33 1 6 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 7 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 1 0 0 0 16 52 1 0 0 0 0 17 53 1 6 0 0 0 18 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 1 0 0 0 25 63 1 6 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 6 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 M END > <DATABASE_ID> NP0003376 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])=C3[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]33[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]12[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C25H42O4/c1-15-8-9-25-16(2)6-7-17(25)20-22(3,12-18(15)25)10-11-23(20,4)13-19(27)21(28)24(5,29)14-26/h12,15-17,19-21,26-29H,6-11,13-14H2,1-5H3/t15-,16-,17-,19-,20-,21-,22+,23+,24-,25-/m0/s1 > <INCHI_KEY> PTEFDUPVJURSMS-FVSVLNFLSA-N > <FORMULA> C25H42O4 > <MOLECULAR_WEIGHT> 406.607 > <EXACT_MASS> 406.308309832 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 71 > <JCHEM_AVERAGE_POLARIZABILITY> 47.65199706313269 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S,4S)-2-methyl-5-[(1R,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyltetracyclo[10.3.0.0^{1,5}.0^{6,10}]pentadec-11-en-7-yl]pentane-1,2,3,4-tetrol > <ALOGPS_LOGP> 3.28 > <JCHEM_LOGP> 2.7981168170000004 > <ALOGPS_LOGS> -4.18 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.961697418953428 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.774506778031743 > <JCHEM_PKA_STRONGEST_BASIC> -3.1049309730120775 > <JCHEM_POLAR_SURFACE_AREA> 80.92 > <JCHEM_REFRACTIVITY> 115.72189999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.69e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S,4S)-2-methyl-5-[(1R,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyltetracyclo[10.3.0.0^{1,5}.0^{6,10}]pentadec-11-en-7-yl]pentane-1,2,3,4-tetrol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003376 (Mangicol D)RDKit 3D 71 74 0 0 0 0 0 0 0 0999 V2000 -5.5944 -1.4718 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9235 -0.9783 -0.6036 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3706 0.4020 -1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1114 1.0386 -1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0984 0.5845 -0.5133 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4305 -0.8487 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4729 -1.7049 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0649 -1.3632 -0.0639 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5903 -1.8856 1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2572 -2.0367 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0862 -1.3650 -0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7148 0.1019 -0.8009 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7969 0.5924 -2.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6358 0.7920 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0801 0.8697 -0.1439 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4195 1.4684 -1.3519 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8787 -0.3036 0.2429 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4125 -0.7401 1.5076 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3508 -0.0733 0.3908 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9924 -1.4160 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8574 0.3549 -0.8295 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7283 0.8671 1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1111 0.9722 1.6253 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 0.0806 -0.2695 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6987 0.8543 -1.0456 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6101 2.3320 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 2.4317 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2334 1.3589 0.7499 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1824 0.5577 2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4917 -2.0971 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0001 -0.5586 1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9209 -2.0498 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1501 -1.6518 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1428 0.3437 -1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7931 0.9620 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9077 0.5932 -2.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2173 2.1419 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7152 -2.7813 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1971 -1.1018 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4396 -2.3520 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 -2.7457 1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6391 -1.7097 -2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 -3.1178 -1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7512 -1.6127 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 -1.7695 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0165 0.0553 -2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 0.2019 -2.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 1.6522 -2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2358 1.8333 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5439 0.3509 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 1.6852 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9254 0.9075 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -1.1440 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 -1.6394 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0616 -1.3396 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5563 -2.2334 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0060 -1.6487 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8928 -0.4585 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3881 1.9052 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3005 0.6498 2.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5101 1.5790 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 0.5321 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7594 0.6512 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6256 2.7649 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3203 2.8769 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3752 2.3151 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5839 3.4605 0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2164 1.9116 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0036 0.8395 2.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1265 -0.5385 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 0.8652 2.5510 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 5 4 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 1 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 6 12 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 6 19 22 1 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 6 2 1 0 24 8 1 0 25 5 1 0 28 5 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 33 1 6 3 34 1 0 3 35 1 0 4 36 1 0 4 37 1 0 7 38 1 0 9 39 1 0 9 40 1 0 9 41 1 0 10 42 1 0 10 43 1 0 11 44 1 0 11 45 1 0 13 46 1 0 13 47 1 0 13 48 1 0 14 49 1 0 14 50 1 0 15 51 1 1 16 52 1 0 17 53 1 6 18 54 1 0 20 55 1 0 20 56 1 0 20 57 1 0 21 58 1 0 22 59 1 0 22 60 1 0 23 61 1 0 24 62 1 1 25 63 1 6 26 64 1 0 26 65 1 0 27 66 1 0 27 67 1 0 28 68 1 6 29 69 1 0 29 70 1 0 29 71 1 0 M END PDB for NP0003376 (Mangicol D)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 -5.594 -1.472 0.649 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.923 -0.978 -0.604 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.371 0.402 -1.001 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.111 1.039 -1.544 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.098 0.585 -0.513 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.430 -0.849 -0.420 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.473 -1.705 -0.215 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.065 -1.363 -0.064 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.590 -1.886 1.273 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.257 -2.037 -1.184 0.00 0.00 C+0 HETATM 11 C UNK 0 1.086 -1.365 -0.912 0.00 0.00 C+0 HETATM 12 C UNK 0 0.715 0.102 -0.801 0.00 0.00 C+0 HETATM 13 C UNK 0 0.797 0.592 -2.232 0.00 0.00 C+0 HETATM 14 C UNK 0 1.636 0.792 0.121 0.00 0.00 C+0 HETATM 15 C UNK 0 3.080 0.870 -0.144 0.00 0.00 C+0 HETATM 16 O UNK 0 3.420 1.468 -1.352 0.00 0.00 O+0 HETATM 17 C UNK 0 3.879 -0.304 0.243 0.00 0.00 C+0 HETATM 18 O UNK 0 3.413 -0.740 1.508 0.00 0.00 O+0 HETATM 19 C UNK 0 5.351 -0.073 0.391 0.00 0.00 C+0 HETATM 20 C UNK 0 5.992 -1.416 0.688 0.00 0.00 C+0 HETATM 21 O UNK 0 5.857 0.355 -0.830 0.00 0.00 O+0 HETATM 22 C UNK 0 5.728 0.867 1.488 0.00 0.00 C+0 HETATM 23 O UNK 0 7.111 0.972 1.625 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.701 0.081 -0.270 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.699 0.854 -1.046 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.610 2.332 -0.729 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.170 2.432 0.699 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.233 1.359 0.750 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.182 0.558 2.006 0.00 0.00 C+0 HETATM 30 H UNK 0 -6.492 -2.097 0.436 0.00 0.00 H+0 HETATM 31 H UNK 0 -6.000 -0.559 1.174 0.00 0.00 H+0 HETATM 32 H UNK 0 -4.921 -2.050 1.307 0.00 0.00 H+0 HETATM 33 H UNK 0 -5.150 -1.652 -1.456 0.00 0.00 H+0 HETATM 34 H UNK 0 -6.143 0.344 -1.820 0.00 0.00 H+0 HETATM 35 H UNK 0 -5.793 0.962 -0.131 0.00 0.00 H+0 HETATM 36 H UNK 0 -3.908 0.593 -2.530 0.00 0.00 H+0 HETATM 37 H UNK 0 -4.217 2.142 -1.573 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.715 -2.781 -0.146 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.197 -1.102 1.938 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.440 -2.352 1.856 0.00 0.00 H+0 HETATM 41 H UNK 0 0.128 -2.746 1.146 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.639 -1.710 -2.141 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.223 -3.118 -1.024 0.00 0.00 H+0 HETATM 44 H UNK 0 1.751 -1.613 -1.732 0.00 0.00 H+0 HETATM 45 H UNK 0 1.518 -1.770 0.026 0.00 0.00 H+0 HETATM 46 H UNK 0 0.017 0.055 -2.802 0.00 0.00 H+0 HETATM 47 H UNK 0 1.755 0.202 -2.635 0.00 0.00 H+0 HETATM 48 H UNK 0 0.647 1.652 -2.380 0.00 0.00 H+0 HETATM 49 H UNK 0 1.236 1.833 0.315 0.00 0.00 H+0 HETATM 50 H UNK 0 1.544 0.351 1.171 0.00 0.00 H+0 HETATM 51 H UNK 0 3.454 1.685 0.605 0.00 0.00 H+0 HETATM 52 H UNK 0 3.925 0.908 -1.970 0.00 0.00 H+0 HETATM 53 H UNK 0 3.722 -1.144 -0.456 0.00 0.00 H+0 HETATM 54 H UNK 0 3.798 -1.639 1.661 0.00 0.00 H+0 HETATM 55 H UNK 0 7.062 -1.340 0.362 0.00 0.00 H+0 HETATM 56 H UNK 0 5.556 -2.233 0.079 0.00 0.00 H+0 HETATM 57 H UNK 0 6.006 -1.649 1.771 0.00 0.00 H+0 HETATM 58 H UNK 0 5.893 -0.459 -1.418 0.00 0.00 H+0 HETATM 59 H UNK 0 5.388 1.905 1.200 0.00 0.00 H+0 HETATM 60 H UNK 0 5.301 0.650 2.459 0.00 0.00 H+0 HETATM 61 H UNK 0 7.510 1.579 0.948 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.675 0.532 0.767 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.759 0.651 -2.118 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.626 2.765 -0.704 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.320 2.877 -1.408 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.375 2.315 1.448 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.584 3.461 0.771 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.216 1.912 0.737 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.004 0.840 2.697 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.127 -0.539 1.852 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.242 0.865 2.551 0.00 0.00 H+0 CONECT 1 2 30 31 32 CONECT 2 1 3 6 33 CONECT 3 2 4 34 35 CONECT 4 3 5 36 37 CONECT 5 4 6 25 28 CONECT 6 5 7 2 CONECT 7 6 8 38 CONECT 8 7 9 10 24 CONECT 9 8 39 40 41 CONECT 10 8 11 42 43 CONECT 11 10 12 44 45 CONECT 12 11 13 14 24 CONECT 13 12 46 47 48 CONECT 14 12 15 49 50 CONECT 15 14 16 17 51 CONECT 16 15 52 CONECT 17 15 18 19 53 CONECT 18 17 54 CONECT 19 17 20 21 22 CONECT 20 19 55 56 57 CONECT 21 19 58 CONECT 22 19 23 59 60 CONECT 23 22 61 CONECT 24 12 25 8 62 CONECT 25 24 26 5 63 CONECT 26 25 27 64 65 CONECT 27 26 28 66 67 CONECT 28 27 29 5 68 CONECT 29 28 69 70 71 CONECT 30 1 CONECT 31 1 CONECT 32 1 CONECT 33 2 CONECT 34 3 CONECT 35 3 CONECT 36 4 CONECT 37 4 CONECT 38 7 CONECT 39 9 CONECT 40 9 CONECT 41 9 CONECT 42 10 CONECT 43 10 CONECT 44 11 CONECT 45 11 CONECT 46 13 CONECT 47 13 CONECT 48 13 CONECT 49 14 CONECT 50 14 CONECT 51 15 CONECT 52 16 CONECT 53 17 CONECT 54 18 CONECT 55 20 CONECT 56 20 CONECT 57 20 CONECT 58 21 CONECT 59 22 CONECT 60 22 CONECT 61 23 CONECT 62 24 CONECT 63 25 CONECT 64 26 CONECT 65 26 CONECT 66 27 CONECT 67 27 CONECT 68 28 CONECT 69 29 CONECT 70 29 CONECT 71 29 MASTER 0 0 0 0 0 0 0 0 71 0 148 0 END SMILES for NP0003376 (Mangicol D)[H]OC([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])=C3[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]33[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]12[H])C([H])([H])[H] INCHI for NP0003376 (Mangicol D)InChI=1S/C25H42O4/c1-15-8-9-25-16(2)6-7-17(25)20-22(3,12-18(15)25)10-11-23(20,4)13-19(27)21(28)24(5,29)14-26/h12,15-17,19-21,26-29H,6-11,13-14H2,1-5H3/t15-,16-,17-,19-,20-,21-,22+,23+,24-,25-/m0/s1 3D Structure for NP0003376 (Mangicol D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C25H42O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 406.6070 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 406.30831 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3S,4S)-2-methyl-5-[(1R,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyltetracyclo[10.3.0.0^{1,5}.0^{6,10}]pentadec-11-en-7-yl]pentane-1,2,3,4-tetrol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3S,4S)-2-methyl-5-[(1R,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyltetracyclo[10.3.0.0^{1,5}.0^{6,10}]pentadec-11-en-7-yl]pentane-1,2,3,4-tetrol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H]1CC[C@@]23[C@@H](C)CC[C@H]2[C@@H]2[C@@](C)(C[C@H](O)[C@H](O)[C@@](C)(O)CO)CC[C@]2(C)C=C13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C25H42O4/c1-15-8-9-25-16(2)6-7-17(25)20-22(3,12-18(15)25)10-11-23(20,4)13-19(27)21(28)24(5,29)14-26/h12,15-17,19-21,26-29H,6-11,13-14H2,1-5H3/t15-,16-,17-,19-,20-,21-,22+,23+,24-,25-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PTEFDUPVJURSMS-FVSVLNFLSA-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 | NPA003558 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8676927 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10501526 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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