Showing NP-Card for Mangicol F (NP0003377)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:39:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:46:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003377 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Mangicol F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Mangicol F 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)-2,4-dihydroxy-4-methyl-1-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyltetracyclo[10.3.0.0¹,⁵.0⁶,¹⁰]Pentadec-11-en-7-yl]pentan-3-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003377 (Mangicol F)Mrv1652306242117473D 68 71 0 0 0 0 999 V2000 -5.0512 1.7941 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0707 1.0411 1.5872 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4895 -0.3122 2.0806 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3427 -1.2256 1.8136 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5895 -0.6305 0.5863 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7472 0.7929 0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 1.6237 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 1.2672 0.0196 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5474 1.7657 -1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6327 2.1023 0.6840 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4979 1.1281 1.4132 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1436 -0.2560 1.0656 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7751 -0.9697 2.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 -1.1592 0.4777 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8057 -0.9213 -0.8085 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6981 -2.0559 -0.9639 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6861 0.2481 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1977 1.3429 -1.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1766 0.2157 -0.7996 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6211 1.0500 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8318 0.7304 -2.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5655 -1.0959 -0.5596 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 -0.1608 0.1816 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1820 -1.0978 0.5462 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1841 -2.2165 -0.5231 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1420 -1.6015 -1.5593 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2090 -1.2032 -0.5675 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3897 -0.5955 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9249 1.2161 0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5784 2.2393 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5023 2.6835 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9509 1.6660 2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4644 -0.6135 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6394 -0.3350 3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6219 -1.1605 2.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6231 -2.2610 1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8771 2.6802 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0816 1.1501 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5998 1.6188 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3517 2.8471 -1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1499 2.8599 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1619 2.7547 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2308 1.3069 2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5519 1.4168 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6646 -0.7090 3.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8129 -2.0516 2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 -0.5163 2.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6474 -2.1888 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0037 -1.3800 1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 -1.0238 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9308 -2.1410 -1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4952 0.4427 1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6947 1.2837 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9958 1.9553 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8997 0.9460 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8010 -0.0832 -2.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2900 1.6180 -2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5409 -1.1803 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 -0.4401 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9978 -1.6558 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2226 -2.3245 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 -3.1638 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 -2.3996 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 -0.7593 -2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6228 -2.2319 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 0.3995 -1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2978 -0.8247 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5331 -1.2416 -2.1613 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 1 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 6 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 1 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 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 1 0 0 0 12 23 1 0 0 0 0 23 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 6 2 1 0 0 0 0 23 8 1 0 0 0 0 24 5 1 0 0 0 0 27 5 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 1 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 7 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 6 0 0 0 16 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 6 0 0 0 24 60 1 1 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 1 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 M END 3D MOL for NP0003377 (Mangicol F)RDKit 3D 68 71 0 0 0 0 0 0 0 0999 V2000 -5.0512 1.7941 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0707 1.0411 1.5872 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4895 -0.3122 2.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3427 -1.2256 1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 -0.6305 0.5863 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7472 0.7929 0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 1.6237 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 1.2672 0.0196 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5474 1.7657 -1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6327 2.1023 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 1.1281 1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 -0.2560 1.0656 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7751 -0.9697 2.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 -1.1592 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8057 -0.9213 -0.8085 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6981 -2.0559 -0.9639 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6861 0.2481 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1977 1.3429 -1.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1766 0.2157 -0.7996 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6211 1.0500 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8318 0.7304 -2.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5655 -1.0959 -0.5596 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 -0.1608 0.1816 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1820 -1.0978 0.5462 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1841 -2.2165 -0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 -1.6015 -1.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2090 -1.2032 -0.5675 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3897 -0.5955 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9249 1.2161 0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5784 2.2393 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5023 2.6835 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9509 1.6660 2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4644 -0.6135 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6394 -0.3350 3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6219 -1.1605 2.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6231 -2.2610 1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8771 2.6802 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0816 1.1501 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5998 1.6188 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3517 2.8471 -1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1499 2.8599 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1619 2.7547 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2308 1.3069 2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5519 1.4168 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6646 -0.7090 3.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8129 -2.0516 2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 -0.5163 2.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6474 -2.1888 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0037 -1.3800 1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 -1.0238 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9308 -2.1410 -1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4952 0.4427 1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6947 1.2837 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9958 1.9553 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8997 0.9460 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8010 -0.0832 -2.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2900 1.6180 -2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5409 -1.1803 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 -0.4401 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9978 -1.6558 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2226 -2.3245 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 -3.1638 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 -2.3996 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 -0.7593 -2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6228 -2.2319 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 0.3995 -1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2978 -0.8247 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5331 -1.2416 -2.1613 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 1 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 12 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 21 1 0 19 22 1 1 12 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 6 2 1 0 23 8 1 0 24 5 1 0 27 5 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 32 1 1 3 33 1 0 3 34 1 0 4 35 1 0 4 36 1 0 7 37 1 0 9 38 1 0 9 39 1 0 9 40 1 0 10 41 1 0 10 42 1 0 11 43 1 0 11 44 1 0 13 45 1 0 13 46 1 0 13 47 1 0 14 48 1 0 14 49 1 0 15 50 1 6 16 51 1 0 20 52 1 0 20 53 1 0 20 54 1 0 21 55 1 0 21 56 1 0 21 57 1 0 22 58 1 0 23 59 1 6 24 60 1 1 25 61 1 0 25 62 1 0 26 63 1 0 26 64 1 0 27 65 1 1 28 66 1 0 28 67 1 0 28 68 1 0 M END 3D SDF for NP0003377 (Mangicol F)Mrv1652306242117473D 68 71 0 0 0 0 999 V2000 -5.0512 1.7941 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0707 1.0411 1.5872 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4895 -0.3122 2.0806 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3427 -1.2256 1.8136 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5895 -0.6305 0.5863 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7472 0.7929 0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 1.6237 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 1.2672 0.0196 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5474 1.7657 -1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6327 2.1023 0.6840 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4979 1.1281 1.4132 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1436 -0.2560 1.0656 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7751 -0.9697 2.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 -1.1592 0.4777 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8057 -0.9213 -0.8085 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6981 -2.0559 -0.9639 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6861 0.2481 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1977 1.3429 -1.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1766 0.2157 -0.7996 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6211 1.0500 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8318 0.7304 -2.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5655 -1.0959 -0.5596 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 -0.1608 0.1816 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1820 -1.0978 0.5462 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1841 -2.2165 -0.5231 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1420 -1.6015 -1.5593 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2090 -1.2032 -0.5675 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3897 -0.5955 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9249 1.2161 0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5784 2.2393 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5023 2.6835 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9509 1.6660 2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4644 -0.6135 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6394 -0.3350 3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6219 -1.1605 2.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6231 -2.2610 1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8771 2.6802 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0816 1.1501 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5998 1.6188 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3517 2.8471 -1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1499 2.8599 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1619 2.7547 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2308 1.3069 2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5519 1.4168 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6646 -0.7090 3.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8129 -2.0516 2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 -0.5163 2.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6474 -2.1888 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0037 -1.3800 1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 -1.0238 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9308 -2.1410 -1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4952 0.4427 1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6947 1.2837 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9958 1.9553 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8997 0.9460 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8010 -0.0832 -2.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2900 1.6180 -2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5409 -1.1803 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 -0.4401 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9978 -1.6558 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2226 -2.3245 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 -3.1638 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 -2.3996 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 -0.7593 -2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6228 -2.2319 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 0.3995 -1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2978 -0.8247 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5331 -1.2416 -2.1613 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 1 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 6 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 1 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 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 1 0 0 0 12 23 1 0 0 0 0 23 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 6 2 1 0 0 0 0 23 8 1 0 0 0 0 24 5 1 0 0 0 0 27 5 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 1 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 7 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 6 0 0 0 16 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 6 0 0 0 24 60 1 1 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 1 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 M END > <DATABASE_ID> NP0003377 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]([H])(C(=O)C(O[H])(C([H])([H])[H])C([H])([H])[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/C25H40O3/c1-15-9-10-25-16(2)7-8-17(25)20-23(5,13-18(15)25)11-12-24(20,6)14-19(26)21(27)22(3,4)28/h13,15-17,19-20,26,28H,7-12,14H2,1-6H3/t15-,16-,17-,19-,20-,23+,24+,25-/m0/s1 > <INCHI_KEY> OWRYVHDLTBKQPH-BDARXFGFSA-N > <FORMULA> C25H40O3 > <MOLECULAR_WEIGHT> 388.592 > <EXACT_MASS> 388.297745148 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 68 > <JCHEM_AVERAGE_POLARIZABILITY> 46.09685996049516 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2S)-2,4-dihydroxy-4-methyl-1-[(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]pentan-3-one > <ALOGPS_LOGP> 4.38 > <JCHEM_LOGP> 4.612392175666666 > <ALOGPS_LOGS> -4.95 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.790541308274062 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.075616352670298 > <JCHEM_PKA_STRONGEST_BASIC> -3.470163932871526 > <JCHEM_POLAR_SURFACE_AREA> 57.53 > <JCHEM_REFRACTIVITY> 113.48659999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.38e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2,4-dihydroxy-4-methyl-1-[(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]pentan-3-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003377 (Mangicol F)RDKit 3D 68 71 0 0 0 0 0 0 0 0999 V2000 -5.0512 1.7941 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0707 1.0411 1.5872 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4895 -0.3122 2.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3427 -1.2256 1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 -0.6305 0.5863 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7472 0.7929 0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 1.6237 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 1.2672 0.0196 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5474 1.7657 -1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6327 2.1023 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 1.1281 1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 -0.2560 1.0656 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7751 -0.9697 2.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 -1.1592 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8057 -0.9213 -0.8085 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6981 -2.0559 -0.9639 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6861 0.2481 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1977 1.3429 -1.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1766 0.2157 -0.7996 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6211 1.0500 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8318 0.7304 -2.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5655 -1.0959 -0.5596 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 -0.1608 0.1816 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1820 -1.0978 0.5462 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1841 -2.2165 -0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 -1.6015 -1.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2090 -1.2032 -0.5675 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3897 -0.5955 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9249 1.2161 0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5784 2.2393 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5023 2.6835 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9509 1.6660 2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4644 -0.6135 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6394 -0.3350 3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6219 -1.1605 2.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6231 -2.2610 1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8771 2.6802 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0816 1.1501 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5998 1.6188 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3517 2.8471 -1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1499 2.8599 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1619 2.7547 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2308 1.3069 2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5519 1.4168 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6646 -0.7090 3.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8129 -2.0516 2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 -0.5163 2.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6474 -2.1888 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0037 -1.3800 1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 -1.0238 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9308 -2.1410 -1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4952 0.4427 1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6947 1.2837 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9958 1.9553 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8997 0.9460 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8010 -0.0832 -2.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2900 1.6180 -2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5409 -1.1803 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 -0.4401 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9978 -1.6558 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2226 -2.3245 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 -3.1638 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 -2.3996 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 -0.7593 -2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6228 -2.2319 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 0.3995 -1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2978 -0.8247 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5331 -1.2416 -2.1613 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 1 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 12 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 21 1 0 19 22 1 1 12 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 6 2 1 0 23 8 1 0 24 5 1 0 27 5 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 32 1 1 3 33 1 0 3 34 1 0 4 35 1 0 4 36 1 0 7 37 1 0 9 38 1 0 9 39 1 0 9 40 1 0 10 41 1 0 10 42 1 0 11 43 1 0 11 44 1 0 13 45 1 0 13 46 1 0 13 47 1 0 14 48 1 0 14 49 1 0 15 50 1 6 16 51 1 0 20 52 1 0 20 53 1 0 20 54 1 0 21 55 1 0 21 56 1 0 21 57 1 0 22 58 1 0 23 59 1 6 24 60 1 1 25 61 1 0 25 62 1 0 26 63 1 0 26 64 1 0 27 65 1 1 28 66 1 0 28 67 1 0 28 68 1 0 M END PDB for NP0003377 (Mangicol F)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 -5.051 1.794 0.777 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.071 1.041 1.587 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.489 -0.312 2.081 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.343 -1.226 1.814 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.590 -0.631 0.586 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.747 0.793 0.941 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.759 1.624 0.671 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.468 1.267 0.020 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.547 1.766 -1.405 0.00 0.00 C+0 HETATM 10 C UNK 0 0.633 2.102 0.684 0.00 0.00 C+0 HETATM 11 C UNK 0 1.498 1.128 1.413 0.00 0.00 C+0 HETATM 12 C UNK 0 1.144 -0.256 1.066 0.00 0.00 C+0 HETATM 13 C UNK 0 0.775 -0.970 2.395 0.00 0.00 C+0 HETATM 14 C UNK 0 2.155 -1.159 0.478 0.00 0.00 C+0 HETATM 15 C UNK 0 2.806 -0.921 -0.809 0.00 0.00 C+0 HETATM 16 O UNK 0 3.698 -2.056 -0.964 0.00 0.00 O+0 HETATM 17 C UNK 0 3.686 0.248 -0.918 0.00 0.00 C+0 HETATM 18 O UNK 0 3.198 1.343 -1.120 0.00 0.00 O+0 HETATM 19 C UNK 0 5.177 0.216 -0.800 0.00 0.00 C+0 HETATM 20 C UNK 0 5.621 1.050 0.366 0.00 0.00 C+0 HETATM 21 C UNK 0 5.832 0.730 -2.068 0.00 0.00 C+0 HETATM 22 O UNK 0 5.566 -1.096 -0.560 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.109 -0.161 0.182 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.182 -1.098 0.546 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.184 -2.216 -0.523 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.142 -1.601 -1.559 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.209 -1.203 -0.568 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.390 -0.596 -1.231 0.00 0.00 C+0 HETATM 29 H UNK 0 -5.925 1.216 0.416 0.00 0.00 H+0 HETATM 30 H UNK 0 -4.578 2.239 -0.148 0.00 0.00 H+0 HETATM 31 H UNK 0 -5.502 2.684 1.291 0.00 0.00 H+0 HETATM 32 H UNK 0 -3.951 1.666 2.532 0.00 0.00 H+0 HETATM 33 H UNK 0 -5.464 -0.614 1.693 0.00 0.00 H+0 HETATM 34 H UNK 0 -4.639 -0.335 3.209 0.00 0.00 H+0 HETATM 35 H UNK 0 -2.622 -1.161 2.634 0.00 0.00 H+0 HETATM 36 H UNK 0 -3.623 -2.261 1.616 0.00 0.00 H+0 HETATM 37 H UNK 0 -1.877 2.680 0.944 0.00 0.00 H+0 HETATM 38 H UNK 0 0.082 1.150 -2.051 0.00 0.00 H+0 HETATM 39 H UNK 0 -1.600 1.619 -1.733 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.352 2.847 -1.464 0.00 0.00 H+0 HETATM 41 H UNK 0 0.150 2.860 1.379 0.00 0.00 H+0 HETATM 42 H UNK 0 1.162 2.755 -0.041 0.00 0.00 H+0 HETATM 43 H UNK 0 1.231 1.307 2.525 0.00 0.00 H+0 HETATM 44 H UNK 0 2.552 1.417 1.397 0.00 0.00 H+0 HETATM 45 H UNK 0 1.665 -0.709 3.053 0.00 0.00 H+0 HETATM 46 H UNK 0 0.813 -2.052 2.305 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.074 -0.516 2.887 0.00 0.00 H+0 HETATM 48 H UNK 0 1.647 -2.189 0.473 0.00 0.00 H+0 HETATM 49 H UNK 0 3.004 -1.380 1.219 0.00 0.00 H+0 HETATM 50 H UNK 0 2.156 -1.024 -1.704 0.00 0.00 H+0 HETATM 51 H UNK 0 3.931 -2.141 -1.923 0.00 0.00 H+0 HETATM 52 H UNK 0 5.495 0.443 1.291 0.00 0.00 H+0 HETATM 53 H UNK 0 6.695 1.284 0.240 0.00 0.00 H+0 HETATM 54 H UNK 0 4.996 1.955 0.514 0.00 0.00 H+0 HETATM 55 H UNK 0 6.900 0.946 -1.861 0.00 0.00 H+0 HETATM 56 H UNK 0 5.801 -0.083 -2.819 0.00 0.00 H+0 HETATM 57 H UNK 0 5.290 1.618 -2.471 0.00 0.00 H+0 HETATM 58 H UNK 0 6.541 -1.180 -0.473 0.00 0.00 H+0 HETATM 59 H UNK 0 0.294 -0.440 -0.831 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.998 -1.656 1.496 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.223 -2.325 -1.018 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.541 -3.164 -0.139 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.506 -2.400 -2.245 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.692 -0.759 -2.071 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.623 -2.232 -0.256 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.288 0.400 -1.632 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.298 -0.825 -0.649 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.533 -1.242 -2.161 0.00 0.00 H+0 CONECT 1 2 29 30 31 CONECT 2 1 3 6 32 CONECT 3 2 4 33 34 CONECT 4 3 5 35 36 CONECT 5 4 6 24 27 CONECT 6 5 7 2 CONECT 7 6 8 37 CONECT 8 7 9 10 23 CONECT 9 8 38 39 40 CONECT 10 8 11 41 42 CONECT 11 10 12 43 44 CONECT 12 11 13 14 23 CONECT 13 12 45 46 47 CONECT 14 12 15 48 49 CONECT 15 14 16 17 50 CONECT 16 15 51 CONECT 17 15 18 19 CONECT 18 17 CONECT 19 17 20 21 22 CONECT 20 19 52 53 54 CONECT 21 19 55 56 57 CONECT 22 19 58 CONECT 23 12 24 8 59 CONECT 24 23 25 5 60 CONECT 25 24 26 61 62 CONECT 26 25 27 63 64 CONECT 27 26 28 5 65 CONECT 28 27 66 67 68 CONECT 29 1 CONECT 30 1 CONECT 31 1 CONECT 32 2 CONECT 33 3 CONECT 34 3 CONECT 35 4 CONECT 36 4 CONECT 37 7 CONECT 38 9 CONECT 39 9 CONECT 40 9 CONECT 41 10 CONECT 42 10 CONECT 43 11 CONECT 44 11 CONECT 45 13 CONECT 46 13 CONECT 47 13 CONECT 48 14 CONECT 49 14 CONECT 50 15 CONECT 51 16 CONECT 52 20 CONECT 53 20 CONECT 54 20 CONECT 55 21 CONECT 56 21 CONECT 57 21 CONECT 58 22 CONECT 59 23 CONECT 60 24 CONECT 61 25 CONECT 62 25 CONECT 63 26 CONECT 64 26 CONECT 65 27 CONECT 66 28 CONECT 67 28 CONECT 68 28 MASTER 0 0 0 0 0 0 0 0 68 0 142 0 END SMILES for NP0003377 (Mangicol F)[H]O[C@]([H])(C(=O)C(O[H])(C([H])([H])[H])C([H])([H])[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 NP0003377 (Mangicol F)InChI=1S/C25H40O3/c1-15-9-10-25-16(2)7-8-17(25)20-23(5,13-18(15)25)11-12-24(20,6)14-19(26)21(27)22(3,4)28/h13,15-17,19-20,26,28H,7-12,14H2,1-6H3/t15-,16-,17-,19-,20-,23+,24+,25-/m0/s1 3D Structure for NP0003377 (Mangicol F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C25H40O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 388.5920 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 388.29775 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2,4-dihydroxy-4-methyl-1-[(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]pentan-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2,4-dihydroxy-4-methyl-1-[(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]pentan-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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(=O)C(C)(C)O)CC[C@]2(C)C=C13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C25H40O3/c1-15-9-10-25-16(2)7-8-17(25)20-23(5,13-18(15)25)11-12-24(20,6)14-19(26)21(27)22(3,4)28/h13,15-17,19-20,26,28H,7-12,14H2,1-6H3/t15-,16-,17-,19-,20-,23+,24+,25-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OWRYVHDLTBKQPH-BDARXFGFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA019263 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 10478284 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 15459569 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|