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Showing NP-Card for Piericidin C7 (NP0007020)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 03:55:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:56:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0007020 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Piericidin C7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Piericidin C7 is found in Streptomyces sp. It was first documented in 2007 (PMID: 17446693). Based on a literature review very few articles have been published on 2-[(2E,5E,7E,9R,10R)-10-[(2S)-3-[(2E)-but-2-en-2-yl]-2-methyloxiran-2-yl]-10-hydroxy-3,7,9-trimethyldeca-2,5,7-trien-1-yl]-5,6-dimethoxy-3-methylpyridin-4-ol (PMID: 34380192) (PMID: 34380191) (PMID: 34380190) (PMID: 34380189). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0007020 (Piericidin C7)Mrv1652306242118373D 75 76 0 0 0 0 999 V2000 -10.2989 2.1129 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9341 1.8904 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1326 0.9262 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6570 0.0931 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7887 0.7714 0.8036 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0579 2.0649 0.7385 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6258 0.9269 -0.0202 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8132 1.0736 -1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2357 0.5410 0.3663 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3746 1.6006 0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7527 -0.7086 -0.4272 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7042 -1.7831 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3390 -0.8155 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6386 -1.7905 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2746 -3.0328 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1772 -1.6097 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6112 -2.4821 1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 -2.3542 1.3265 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5903 -1.0716 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 0.2015 1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4911 -1.0276 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0888 0.2075 -0.6295 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5635 0.1365 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1010 0.8848 0.5721 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3984 0.9250 0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9274 1.6975 1.8946 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 3.0564 1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2653 0.1571 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6268 0.1730 0.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5314 1.0753 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7615 -0.6143 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4900 -1.3280 -1.6468 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4046 -0.6304 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8629 -1.4625 -2.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5947 3.1500 0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0562 1.4303 0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3061 2.0247 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5682 2.5083 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1489 -0.8992 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6621 0.6303 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7418 -0.1607 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7193 0.3179 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1802 0.1066 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5979 1.8392 -1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8467 1.3456 -1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1719 0.2857 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9101 2.4277 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9168 -0.3987 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5954 -2.1193 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8044 -2.6051 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7618 -1.2829 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6882 0.0824 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9608 -3.4585 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6891 -3.0575 1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4532 -3.8316 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 -0.6871 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 -3.4306 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5803 -3.2107 0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3182 -2.4890 2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0053 0.6189 2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 0.0204 2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 0.9522 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8061 -1.9642 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8821 0.2998 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 1.1260 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4612 1.4780 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1109 3.4016 2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4659 3.1723 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3888 3.7373 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2141 1.3241 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5072 0.5321 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6369 2.0244 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6435 -1.4898 -3.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9560 -1.0443 -2.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6440 -2.5111 -1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 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 25 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 7 5 1 0 0 0 0 33 23 2 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 1 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 1 0 0 0 10 47 1 0 0 0 0 11 48 1 6 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 24 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 M END 3D MOL for NP0007020 (Piericidin C7)RDKit 3D 75 76 0 0 0 0 0 0 0 0999 V2000 -10.2989 2.1129 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9341 1.8904 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1326 0.9262 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6570 0.0931 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7887 0.7714 0.8036 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0579 2.0649 0.7385 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6258 0.9269 -0.0202 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8132 1.0736 -1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2357 0.5410 0.3663 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3746 1.6006 0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7527 -0.7086 -0.4272 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7042 -1.7831 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3390 -0.8155 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6386 -1.7905 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2746 -3.0328 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1772 -1.6097 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6112 -2.4821 1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 -2.3542 1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5903 -1.0716 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 0.2015 1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4911 -1.0276 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0888 0.2075 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5635 0.1365 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1010 0.8848 0.5721 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3984 0.9250 0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9274 1.6975 1.8946 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 3.0564 1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2653 0.1571 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6268 0.1730 0.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5314 1.0753 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7615 -0.6143 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4900 -1.3280 -1.6468 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4046 -0.6304 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8629 -1.4625 -2.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5947 3.1500 0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0562 1.4303 0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3061 2.0247 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5682 2.5083 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1489 -0.8992 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6621 0.6303 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7418 -0.1607 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7193 0.3179 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1802 0.1066 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5979 1.8392 -1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8467 1.3456 -1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1719 0.2857 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9101 2.4277 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9168 -0.3987 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5954 -2.1193 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8044 -2.6051 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7618 -1.2829 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6882 0.0824 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9608 -3.4585 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6891 -3.0575 1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4532 -3.8316 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 -0.6871 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 -3.4306 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5803 -3.2107 0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3182 -2.4890 2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0053 0.6189 2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 0.0204 2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 0.9522 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8061 -1.9642 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8821 0.2998 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 1.1260 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4612 1.4780 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1109 3.4016 2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4659 3.1723 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3888 3.7373 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2141 1.3241 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5072 0.5321 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6369 2.0244 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6435 -1.4898 -3.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9560 -1.0443 -2.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6440 -2.5111 -1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 6 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 25 28 2 0 28 29 1 0 29 30 1 0 28 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 7 5 1 0 33 23 2 0 1 35 1 0 1 36 1 0 1 37 1 0 2 38 1 0 4 39 1 0 4 40 1 0 4 41 1 0 5 42 1 1 8 43 1 0 8 44 1 0 8 45 1 0 9 46 1 1 10 47 1 0 11 48 1 6 12 49 1 0 12 50 1 0 12 51 1 0 13 52 1 0 15 53 1 0 15 54 1 0 15 55 1 0 16 56 1 0 17 57 1 0 18 58 1 0 18 59 1 0 20 60 1 0 20 61 1 0 20 62 1 0 21 63 1 0 22 64 1 0 22 65 1 0 24 66 1 0 27 67 1 0 27 68 1 0 27 69 1 0 30 70 1 0 30 71 1 0 30 72 1 0 34 73 1 0 34 74 1 0 34 75 1 0 M END 3D SDF for NP0007020 (Piericidin C7)Mrv1652306242118373D 75 76 0 0 0 0 999 V2000 -10.2989 2.1129 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9341 1.8904 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1326 0.9262 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6570 0.0931 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7887 0.7714 0.8036 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0579 2.0649 0.7385 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6258 0.9269 -0.0202 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8132 1.0736 -1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2357 0.5410 0.3663 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3746 1.6006 0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7527 -0.7086 -0.4272 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7042 -1.7831 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3390 -0.8155 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6386 -1.7905 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2746 -3.0328 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1772 -1.6097 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6112 -2.4821 1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 -2.3542 1.3265 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5903 -1.0716 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 0.2015 1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4911 -1.0276 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0888 0.2075 -0.6295 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5635 0.1365 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1010 0.8848 0.5721 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3984 0.9250 0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9274 1.6975 1.8946 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 3.0564 1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2653 0.1571 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6268 0.1730 0.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5314 1.0753 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7615 -0.6143 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4900 -1.3280 -1.6468 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4046 -0.6304 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8629 -1.4625 -2.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5947 3.1500 0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0562 1.4303 0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3061 2.0247 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5682 2.5083 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1489 -0.8992 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6621 0.6303 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7418 -0.1607 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7193 0.3179 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1802 0.1066 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5979 1.8392 -1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8467 1.3456 -1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1719 0.2857 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9101 2.4277 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9168 -0.3987 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5954 -2.1193 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8044 -2.6051 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7618 -1.2829 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6882 0.0824 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9608 -3.4585 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6891 -3.0575 1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4532 -3.8316 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 -0.6871 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 -3.4306 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5803 -3.2107 0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3182 -2.4890 2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0053 0.6189 2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 0.0204 2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 0.9522 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8061 -1.9642 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8821 0.2998 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 1.1260 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4612 1.4780 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1109 3.4016 2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4659 3.1723 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3888 3.7373 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2141 1.3241 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5072 0.5321 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6369 2.0244 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6435 -1.4898 -3.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9560 -1.0443 -2.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6440 -2.5111 -1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 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 25 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 7 5 1 0 0 0 0 33 23 2 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 1 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 1 0 0 0 10 47 1 0 0 0 0 11 48 1 6 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 24 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 M END > <DATABASE_ID> NP0007020 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]([H])([C@@]([H])(C(\[H])=C(\C(\[H])=C(/[H])C([H])([H])C(=C(/[H])C([H])([H])C1=C(C(=O)C(OC([H])([H])[H])=C(OC([H])([H])[H])N1[H])C([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H])[C@@]1(O[C@@]1([H])C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C28H41NO5/c1-10-19(4)26-28(7,34-26)25(31)20(5)16-18(3)13-11-12-17(2)14-15-22-21(6)23(30)24(32-8)27(29-22)33-9/h10-11,13-14,16,20,25-26,31H,12,15H2,1-9H3,(H,29,30)/b13-11+,17-14+,18-16+,19-10+/t20-,25-,26+,28+/m1/s1 > <INCHI_KEY> LRGJSNFJKBTWRV-VFZOANNOSA-N > <FORMULA> C28H41NO5 > <MOLECULAR_WEIGHT> 471.638 > <EXACT_MASS> 471.298473424 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 75 > <JCHEM_AVERAGE_POLARIZABILITY> 55.88952335820717 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(2E,5E,7E,9R,10R)-10-[(2S,3S)-3-[(2E)-but-2-en-2-yl]-2-methyloxiran-2-yl]-10-hydroxy-3,7,9-trimethyldeca-2,5,7-trien-1-yl]-5,6-dimethoxy-3-methyl-1,4-dihydropyridin-4-one > <ALOGPS_LOGP> 4.72 > <JCHEM_LOGP> 4.9971338623333335 > <ALOGPS_LOGS> -5.34 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.64937751501213 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.351553920111494 > <JCHEM_PKA_STRONGEST_BASIC> -3.389658031347591 > <JCHEM_POLAR_SURFACE_AREA> 80.32 > <JCHEM_REFRACTIVITY> 152.0285 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.18e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-[(2E,5E,7E,9R,10R)-10-[(2S,3S)-3-[(2E)-but-2-en-2-yl]-2-methyloxiran-2-yl]-10-hydroxy-3,7,9-trimethyldeca-2,5,7-trien-1-yl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0007020 (Piericidin C7)RDKit 3D 75 76 0 0 0 0 0 0 0 0999 V2000 -10.2989 2.1129 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9341 1.8904 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1326 0.9262 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6570 0.0931 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7887 0.7714 0.8036 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0579 2.0649 0.7385 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6258 0.9269 -0.0202 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8132 1.0736 -1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2357 0.5410 0.3663 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3746 1.6006 0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7527 -0.7086 -0.4272 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7042 -1.7831 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3390 -0.8155 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6386 -1.7905 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2746 -3.0328 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1772 -1.6097 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6112 -2.4821 1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 -2.3542 1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5903 -1.0716 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 0.2015 1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4911 -1.0276 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0888 0.2075 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5635 0.1365 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1010 0.8848 0.5721 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3984 0.9250 0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9274 1.6975 1.8946 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 3.0564 1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2653 0.1571 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6268 0.1730 0.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5314 1.0753 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7615 -0.6143 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4900 -1.3280 -1.6468 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4046 -0.6304 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8629 -1.4625 -2.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5947 3.1500 0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0562 1.4303 0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3061 2.0247 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5682 2.5083 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1489 -0.8992 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6621 0.6303 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7418 -0.1607 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7193 0.3179 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1802 0.1066 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5979 1.8392 -1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8467 1.3456 -1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1719 0.2857 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9101 2.4277 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9168 -0.3987 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5954 -2.1193 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8044 -2.6051 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7618 -1.2829 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6882 0.0824 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9608 -3.4585 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6891 -3.0575 1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4532 -3.8316 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 -0.6871 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 -3.4306 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5803 -3.2107 0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3182 -2.4890 2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0053 0.6189 2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 0.0204 2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 0.9522 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8061 -1.9642 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8821 0.2998 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 1.1260 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4612 1.4780 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1109 3.4016 2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4659 3.1723 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3888 3.7373 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2141 1.3241 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5072 0.5321 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6369 2.0244 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6435 -1.4898 -3.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9560 -1.0443 -2.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6440 -2.5111 -1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 6 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 25 28 2 0 28 29 1 0 29 30 1 0 28 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 7 5 1 0 33 23 2 0 1 35 1 0 1 36 1 0 1 37 1 0 2 38 1 0 4 39 1 0 4 40 1 0 4 41 1 0 5 42 1 1 8 43 1 0 8 44 1 0 8 45 1 0 9 46 1 1 10 47 1 0 11 48 1 6 12 49 1 0 12 50 1 0 12 51 1 0 13 52 1 0 15 53 1 0 15 54 1 0 15 55 1 0 16 56 1 0 17 57 1 0 18 58 1 0 18 59 1 0 20 60 1 0 20 61 1 0 20 62 1 0 21 63 1 0 22 64 1 0 22 65 1 0 24 66 1 0 27 67 1 0 27 68 1 0 27 69 1 0 30 70 1 0 30 71 1 0 30 72 1 0 34 73 1 0 34 74 1 0 34 75 1 0 M END PDB for NP0007020 (Piericidin C7)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 -10.299 2.113 0.121 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.934 1.890 0.676 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.133 0.926 0.193 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.657 0.093 -0.912 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.789 0.771 0.804 0.00 0.00 C+0 HETATM 6 O UNK 0 -6.058 2.065 0.739 0.00 0.00 O+0 HETATM 7 C UNK 0 -5.626 0.927 -0.020 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.813 1.074 -1.529 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.236 0.541 0.366 0.00 0.00 C+0 HETATM 10 O UNK 0 -3.375 1.601 0.108 0.00 0.00 O+0 HETATM 11 C UNK 0 -3.753 -0.709 -0.427 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.704 -1.783 -0.074 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.339 -0.816 -0.140 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.639 -1.791 0.405 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.275 -3.033 0.835 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.177 -1.610 0.588 0.00 0.00 C+0 HETATM 17 C UNK 0 0.611 -2.482 1.120 0.00 0.00 C+0 HETATM 18 C UNK 0 2.075 -2.354 1.327 0.00 0.00 C+0 HETATM 19 C UNK 0 2.590 -1.072 0.886 0.00 0.00 C+0 HETATM 20 C UNK 0 2.196 0.202 1.503 0.00 0.00 C+0 HETATM 21 C UNK 0 3.491 -1.028 -0.094 0.00 0.00 C+0 HETATM 22 C UNK 0 4.089 0.208 -0.630 0.00 0.00 C+0 HETATM 23 C UNK 0 5.564 0.137 -0.431 0.00 0.00 C+0 HETATM 24 N UNK 0 6.101 0.885 0.572 0.00 0.00 N+0 HETATM 25 C UNK 0 7.398 0.925 0.864 0.00 0.00 C+0 HETATM 26 O UNK 0 7.927 1.698 1.895 0.00 0.00 O+0 HETATM 27 C UNK 0 8.232 3.056 1.665 0.00 0.00 C+0 HETATM 28 C UNK 0 8.265 0.157 0.101 0.00 0.00 C+0 HETATM 29 O UNK 0 9.627 0.173 0.376 0.00 0.00 O+0 HETATM 30 C UNK 0 10.531 1.075 -0.212 0.00 0.00 C+0 HETATM 31 C UNK 0 7.761 -0.614 -0.924 0.00 0.00 C+0 HETATM 32 O UNK 0 8.490 -1.328 -1.647 0.00 0.00 O+0 HETATM 33 C UNK 0 6.405 -0.630 -1.198 0.00 0.00 C+0 HETATM 34 C UNK 0 5.863 -1.462 -2.299 0.00 0.00 C+0 HETATM 35 H UNK 0 -10.595 3.150 0.373 0.00 0.00 H+0 HETATM 36 H UNK 0 -11.056 1.430 0.574 0.00 0.00 H+0 HETATM 37 H UNK 0 -10.306 2.025 -0.981 0.00 0.00 H+0 HETATM 38 H UNK 0 -8.568 2.508 1.483 0.00 0.00 H+0 HETATM 39 H UNK 0 -8.149 -0.899 -0.986 0.00 0.00 H+0 HETATM 40 H UNK 0 -8.662 0.630 -1.893 0.00 0.00 H+0 HETATM 41 H UNK 0 -9.742 -0.161 -0.742 0.00 0.00 H+0 HETATM 42 H UNK 0 -6.719 0.318 1.819 0.00 0.00 H+0 HETATM 43 H UNK 0 -6.180 0.107 -1.917 0.00 0.00 H+0 HETATM 44 H UNK 0 -6.598 1.839 -1.748 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.847 1.346 -1.996 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.172 0.286 1.435 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.910 2.428 0.115 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.917 -0.399 -1.523 0.00 0.00 H+0 HETATM 49 H UNK 0 -4.595 -2.119 0.967 0.00 0.00 H+0 HETATM 50 H UNK 0 -4.804 -2.605 -0.816 0.00 0.00 H+0 HETATM 51 H UNK 0 -5.762 -1.283 -0.030 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.688 0.082 -0.422 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.961 -3.458 0.074 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.689 -3.058 1.839 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.453 -3.832 0.853 0.00 0.00 H+0 HETATM 56 H UNK 0 0.270 -0.687 0.240 0.00 0.00 H+0 HETATM 57 H UNK 0 0.193 -3.431 1.485 0.00 0.00 H+0 HETATM 58 H UNK 0 2.580 -3.211 0.808 0.00 0.00 H+0 HETATM 59 H UNK 0 2.318 -2.489 2.407 0.00 0.00 H+0 HETATM 60 H UNK 0 3.005 0.619 2.159 0.00 0.00 H+0 HETATM 61 H UNK 0 1.352 0.020 2.199 0.00 0.00 H+0 HETATM 62 H UNK 0 1.860 0.952 0.764 0.00 0.00 H+0 HETATM 63 H UNK 0 3.806 -1.964 -0.529 0.00 0.00 H+0 HETATM 64 H UNK 0 3.882 0.300 -1.714 0.00 0.00 H+0 HETATM 65 H UNK 0 3.665 1.126 -0.168 0.00 0.00 H+0 HETATM 66 H UNK 0 5.461 1.478 1.168 0.00 0.00 H+0 HETATM 67 H UNK 0 9.111 3.402 2.235 0.00 0.00 H+0 HETATM 68 H UNK 0 8.466 3.172 0.576 0.00 0.00 H+0 HETATM 69 H UNK 0 7.389 3.737 1.874 0.00 0.00 H+0 HETATM 70 H UNK 0 10.214 1.324 -1.257 0.00 0.00 H+0 HETATM 71 H UNK 0 11.507 0.532 -0.326 0.00 0.00 H+0 HETATM 72 H UNK 0 10.637 2.024 0.328 0.00 0.00 H+0 HETATM 73 H UNK 0 6.644 -1.490 -3.114 0.00 0.00 H+0 HETATM 74 H UNK 0 4.956 -1.044 -2.765 0.00 0.00 H+0 HETATM 75 H UNK 0 5.644 -2.511 -1.958 0.00 0.00 H+0 CONECT 1 2 35 36 37 CONECT 2 1 3 38 CONECT 3 2 4 5 CONECT 4 3 39 40 41 CONECT 5 3 6 7 42 CONECT 6 5 7 CONECT 7 6 8 9 5 CONECT 8 7 43 44 45 CONECT 9 7 10 11 46 CONECT 10 9 47 CONECT 11 9 12 13 48 CONECT 12 11 49 50 51 CONECT 13 11 14 52 CONECT 14 13 15 16 CONECT 15 14 53 54 55 CONECT 16 14 17 56 CONECT 17 16 18 57 CONECT 18 17 19 58 59 CONECT 19 18 20 21 CONECT 20 19 60 61 62 CONECT 21 19 22 63 CONECT 22 21 23 64 65 CONECT 23 22 24 33 CONECT 24 23 25 66 CONECT 25 24 26 28 CONECT 26 25 27 CONECT 27 26 67 68 69 CONECT 28 25 29 31 CONECT 29 28 30 CONECT 30 29 70 71 72 CONECT 31 28 32 33 CONECT 32 31 CONECT 33 31 34 23 CONECT 34 33 73 74 75 CONECT 35 1 CONECT 36 1 CONECT 37 1 CONECT 38 2 CONECT 39 4 CONECT 40 4 CONECT 41 4 CONECT 42 5 CONECT 43 8 CONECT 44 8 CONECT 45 8 CONECT 46 9 CONECT 47 10 CONECT 48 11 CONECT 49 12 CONECT 50 12 CONECT 51 12 CONECT 52 13 CONECT 53 15 CONECT 54 15 CONECT 55 15 CONECT 56 16 CONECT 57 17 CONECT 58 18 CONECT 59 18 CONECT 60 20 CONECT 61 20 CONECT 62 20 CONECT 63 21 CONECT 64 22 CONECT 65 22 CONECT 66 24 CONECT 67 27 CONECT 68 27 CONECT 69 27 CONECT 70 30 CONECT 71 30 CONECT 72 30 CONECT 73 34 CONECT 74 34 CONECT 75 34 MASTER 0 0 0 0 0 0 0 0 75 0 152 0 END SMILES for NP0007020 (Piericidin C7)[H]O[C@]([H])([C@@]([H])(C(\[H])=C(\C(\[H])=C(/[H])C([H])([H])C(=C(/[H])C([H])([H])C1=C(C(=O)C(OC([H])([H])[H])=C(OC([H])([H])[H])N1[H])C([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H])[C@@]1(O[C@@]1([H])C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H] INCHI for NP0007020 (Piericidin C7)InChI=1S/C28H41NO5/c1-10-19(4)26-28(7,34-26)25(31)20(5)16-18(3)13-11-12-17(2)14-15-22-21(6)23(30)24(32-8)27(29-22)33-9/h10-11,13-14,16,20,25-26,31H,12,15H2,1-9H3,(H,29,30)/b13-11+,17-14+,18-16+,19-10+/t20-,25-,26+,28+/m1/s1 3D Structure for NP0007020 (Piericidin C7) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H41NO5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 471.6380 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 471.29847 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(2E,5E,7E,9R,10R)-10-[(2S,3S)-3-[(2E)-but-2-en-2-yl]-2-methyloxiran-2-yl]-10-hydroxy-3,7,9-trimethyldeca-2,5,7-trien-1-yl]-5,6-dimethoxy-3-methyl-1,4-dihydropyridin-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-[(2E,5E,7E,9R,10R)-10-[(2S,3S)-3-[(2E)-but-2-en-2-yl]-2-methyloxiran-2-yl]-10-hydroxy-3,7,9-trimethyldeca-2,5,7-trien-1-yl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=C(OC)C(=O)C(C)=C(C\C=C(/C)C\C=C\C(\C)=C\[C@@H](C)[C@@H](O)[C@]2(C)OC2\C(C)=C\C)N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H41NO5/c1-10-19(4)26-28(7,34-26)25(31)20(5)16-18(3)13-11-12-17(2)14-15-22-21(6)23(30)24(32-8)27(29-22)33-9/h10-11,13-14,16,20,25-26,31H,12,15H2,1-9H3,(H,29,30)/b13-11+,17-14+,18-16+,19-10+/t20-,25-,26?,28+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | LRGJSNFJKBTWRV-VFZOANNOSA-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 | NPA017084 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78438315 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139587852 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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