Showing NP-Card for Corallocin B (NP0015699)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 00:53:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:20:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0015699 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Corallocin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Corallocin B is found in Hericium coralloides. It was first documented in 2016 (PMID: 27588730). Based on a literature review very few articles have been published on Corallocin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0015699 (Corallocin B)Mrv1652306242117223D 65 67 0 0 0 0 999 V2000 -1.3040 2.2823 -3.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 2.1040 -2.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4903 1.5417 -1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 1.1465 -1.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 0.5792 -1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 0.3944 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 0.8035 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2157 0.6157 2.0874 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6721 1.3758 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9747 1.8152 0.6018 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0001 0.8185 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1363 1.1601 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3885 2.5609 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1816 0.1129 -0.5743 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4720 0.3738 0.1266 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4031 -0.7344 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8808 -1.5018 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -2.6351 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5094 -1.2757 2.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7577 -0.2285 0.7466 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6391 -0.4068 -0.3649 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9745 -0.9871 -0.3230 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0248 0.0755 -0.0761 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3590 -0.5761 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1141 -0.7282 -1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3552 -1.3332 -1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8968 -1.8117 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1580 -2.4258 0.0362 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1492 -1.6630 1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9100 -1.0586 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0104 0.0755 -1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 0.0979 -2.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2021 2.7327 -3.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3890 2.8908 -3.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0864 1.2689 -3.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7986 1.2901 -3.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5439 0.8317 2.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1690 2.8032 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7968 1.9760 1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8373 -0.2236 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1393 3.1912 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9763 2.9228 -1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5097 2.7156 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3461 0.1685 -1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8173 -0.8932 -0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3011 0.3928 1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8978 1.3276 -0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6759 -0.9019 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3701 -3.5284 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7537 -2.4176 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9575 -2.7388 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3957 -1.3408 2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0031 -2.0108 2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8338 -0.2301 2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2262 0.4145 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5189 -1.2072 1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1862 -1.4457 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -1.7901 0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0341 0.8006 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8227 0.6438 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6890 -0.3523 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9551 -1.4555 -2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2830 -3.4219 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5762 -2.0396 2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3192 -0.9405 2.0297 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 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 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 3 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 6 20 1 0 0 0 0 20 21 1 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 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 21 31 1 0 0 0 0 31 32 2 0 0 0 0 9 3 1 0 0 0 0 30 24 1 0 0 0 0 31 5 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 4 36 1 0 0 0 0 8 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 M END 3D MOL for NP0015699 (Corallocin B)RDKit 3D 65 67 0 0 0 0 0 0 0 0999 V2000 -1.3040 2.2823 -3.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 2.1040 -2.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4903 1.5417 -1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 1.1465 -1.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 0.5792 -1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 0.3944 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 0.8035 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2157 0.6157 2.0874 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6721 1.3758 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9747 1.8152 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0001 0.8185 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1363 1.1601 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3885 2.5609 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1816 0.1129 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4720 0.3738 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4031 -0.7344 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8808 -1.5018 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -2.6351 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5094 -1.2757 2.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7577 -0.2285 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6391 -0.4068 -0.3649 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9745 -0.9871 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0248 0.0755 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3590 -0.5761 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1141 -0.7282 -1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3552 -1.3332 -1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8968 -1.8117 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1580 -2.4258 0.0362 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1492 -1.6630 1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9100 -1.0586 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0104 0.0755 -1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 0.0979 -2.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2021 2.7327 -3.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3890 2.8908 -3.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0864 1.2689 -3.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7986 1.2901 -3.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5439 0.8317 2.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1690 2.8032 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7968 1.9760 1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8373 -0.2236 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1393 3.1912 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9763 2.9228 -1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5097 2.7156 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3461 0.1685 -1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8173 -0.8932 -0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3011 0.3928 1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8978 1.3276 -0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6759 -0.9019 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3701 -3.5284 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7537 -2.4176 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9575 -2.7388 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3957 -1.3408 2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0031 -2.0108 2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8338 -0.2301 2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2262 0.4145 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5189 -1.2072 1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1862 -1.4457 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -1.7901 0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0341 0.8006 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8227 0.6438 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6890 -0.3523 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9551 -1.4555 -2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2830 -3.4219 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5762 -2.0396 2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3192 -0.9405 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 3 17 18 1 0 17 19 1 0 6 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 21 31 1 0 31 32 2 0 9 3 1 0 30 24 1 0 31 5 1 0 1 33 1 0 1 34 1 0 1 35 1 0 4 36 1 0 8 37 1 0 10 38 1 0 10 39 1 0 11 40 1 0 13 41 1 0 13 42 1 0 13 43 1 0 14 44 1 0 14 45 1 0 15 46 1 0 15 47 1 0 16 48 1 0 18 49 1 0 18 50 1 0 18 51 1 0 19 52 1 0 19 53 1 0 19 54 1 0 20 55 1 0 20 56 1 0 22 57 1 0 22 58 1 0 23 59 1 0 23 60 1 0 25 61 1 0 26 62 1 0 28 63 1 0 29 64 1 0 30 65 1 0 M END 3D SDF for NP0015699 (Corallocin B)Mrv1652306242117223D 65 67 0 0 0 0 999 V2000 -1.3040 2.2823 -3.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 2.1040 -2.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4903 1.5417 -1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 1.1465 -1.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 0.5792 -1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 0.3944 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 0.8035 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2157 0.6157 2.0874 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6721 1.3758 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9747 1.8152 0.6018 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0001 0.8185 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1363 1.1601 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3885 2.5609 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1816 0.1129 -0.5743 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4720 0.3738 0.1266 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4031 -0.7344 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8808 -1.5018 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -2.6351 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5094 -1.2757 2.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7577 -0.2285 0.7466 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6391 -0.4068 -0.3649 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9745 -0.9871 -0.3230 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0248 0.0755 -0.0761 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3590 -0.5761 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1141 -0.7282 -1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3552 -1.3332 -1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8968 -1.8117 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1580 -2.4258 0.0362 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1492 -1.6630 1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9100 -1.0586 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0104 0.0755 -1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 0.0979 -2.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2021 2.7327 -3.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3890 2.8908 -3.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0864 1.2689 -3.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7986 1.2901 -3.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5439 0.8317 2.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1690 2.8032 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7968 1.9760 1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8373 -0.2236 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1393 3.1912 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9763 2.9228 -1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5097 2.7156 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3461 0.1685 -1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8173 -0.8932 -0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3011 0.3928 1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8978 1.3276 -0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6759 -0.9019 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3701 -3.5284 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7537 -2.4176 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9575 -2.7388 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3957 -1.3408 2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0031 -2.0108 2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8338 -0.2301 2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2262 0.4145 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5189 -1.2072 1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1862 -1.4457 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -1.7901 0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0341 0.8006 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8227 0.6438 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6890 -0.3523 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9551 -1.4555 -2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2830 -3.4219 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5762 -2.0396 2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3192 -0.9405 2.0297 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 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 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 3 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 6 20 1 0 0 0 0 20 21 1 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 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 21 31 1 0 0 0 0 31 32 2 0 0 0 0 9 3 1 0 0 0 0 30 24 1 0 0 0 0 31 5 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 4 36 1 0 0 0 0 8 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 M END > <DATABASE_ID> NP0015699 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])N1C(=O)C2=C(C(O[H])=C(C(OC([H])([H])[H])=C2[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C27H33NO4/c1-18(2)6-5-7-19(3)8-13-22-25(32-4)16-23-24(26(22)30)17-28(27(23)31)15-14-20-9-11-21(29)12-10-20/h6,8-12,16,29-30H,5,7,13-15,17H2,1-4H3/b19-8+ > <INCHI_KEY> FLSSXXIBSVDSKS-UFWORHAWSA-N > <FORMULA> C27H33NO4 > <MOLECULAR_WEIGHT> 435.564 > <EXACT_MASS> 435.240958547 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 65 > <JCHEM_AVERAGE_POLARIZABILITY> 51.62783289113217 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-2,3-dihydro-1H-isoindol-1-one > <ALOGPS_LOGP> 5.68 > <JCHEM_LOGP> 5.659079230666667 > <ALOGPS_LOGS> -5.18 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.530523413768735 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.26801472509009 > <JCHEM_PKA_STRONGEST_BASIC> -1.6186995958157984 > <JCHEM_POLAR_SURFACE_AREA> 70.0 > <JCHEM_REFRACTIVITY> 131.3224 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.87e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> 5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-3H-isoindol-1-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0015699 (Corallocin B)RDKit 3D 65 67 0 0 0 0 0 0 0 0999 V2000 -1.3040 2.2823 -3.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 2.1040 -2.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4903 1.5417 -1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 1.1465 -1.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 0.5792 -1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 0.3944 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 0.8035 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2157 0.6157 2.0874 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6721 1.3758 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9747 1.8152 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0001 0.8185 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1363 1.1601 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3885 2.5609 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1816 0.1129 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4720 0.3738 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4031 -0.7344 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8808 -1.5018 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8187 -2.6351 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5094 -1.2757 2.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7577 -0.2285 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6391 -0.4068 -0.3649 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9745 -0.9871 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0248 0.0755 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3590 -0.5761 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1141 -0.7282 -1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3552 -1.3332 -1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8968 -1.8117 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1580 -2.4258 0.0362 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1492 -1.6630 1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9100 -1.0586 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0104 0.0755 -1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 0.0979 -2.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2021 2.7327 -3.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3890 2.8908 -3.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0864 1.2689 -3.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7986 1.2901 -3.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5439 0.8317 2.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1690 2.8032 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7968 1.9760 1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8373 -0.2236 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1393 3.1912 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9763 2.9228 -1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5097 2.7156 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3461 0.1685 -1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8173 -0.8932 -0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3011 0.3928 1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8978 1.3276 -0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6759 -0.9019 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3701 -3.5284 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7537 -2.4176 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9575 -2.7388 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3957 -1.3408 2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0031 -2.0108 2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8338 -0.2301 2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2262 0.4145 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5189 -1.2072 1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1862 -1.4457 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -1.7901 0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0341 0.8006 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8227 0.6438 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6890 -0.3523 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9551 -1.4555 -2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2830 -3.4219 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5762 -2.0396 2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3192 -0.9405 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 3 17 18 1 0 17 19 1 0 6 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 21 31 1 0 31 32 2 0 9 3 1 0 30 24 1 0 31 5 1 0 1 33 1 0 1 34 1 0 1 35 1 0 4 36 1 0 8 37 1 0 10 38 1 0 10 39 1 0 11 40 1 0 13 41 1 0 13 42 1 0 13 43 1 0 14 44 1 0 14 45 1 0 15 46 1 0 15 47 1 0 16 48 1 0 18 49 1 0 18 50 1 0 18 51 1 0 19 52 1 0 19 53 1 0 19 54 1 0 20 55 1 0 20 56 1 0 22 57 1 0 22 58 1 0 23 59 1 0 23 60 1 0 25 61 1 0 26 62 1 0 28 63 1 0 29 64 1 0 30 65 1 0 M END PDB for NP0015699 (Corallocin B)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 -1.304 2.282 -3.544 0.00 0.00 C+0 HETATM 2 O UNK 0 -1.473 2.104 -2.153 0.00 0.00 O+0 HETATM 3 C UNK 0 -0.490 1.542 -1.367 0.00 0.00 C+0 HETATM 4 C UNK 0 0.689 1.147 -1.972 0.00 0.00 C+0 HETATM 5 C UNK 0 1.688 0.579 -1.195 0.00 0.00 C+0 HETATM 6 C UNK 0 1.550 0.394 0.156 0.00 0.00 C+0 HETATM 7 C UNK 0 0.345 0.804 0.744 0.00 0.00 C+0 HETATM 8 O UNK 0 0.216 0.616 2.087 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.672 1.376 -0.015 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.975 1.815 0.602 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.000 0.819 0.306 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.136 1.160 -0.267 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.388 2.561 -0.615 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.182 0.113 -0.574 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.472 0.374 0.127 0.00 0.00 C+0 HETATM 16 C UNK 0 -7.403 -0.734 -0.263 0.00 0.00 C+0 HETATM 17 C UNK 0 -7.881 -1.502 0.710 0.00 0.00 C+0 HETATM 18 C UNK 0 -8.819 -2.635 0.418 0.00 0.00 C+0 HETATM 19 C UNK 0 -7.509 -1.276 2.131 0.00 0.00 C+0 HETATM 20 C UNK 0 2.758 -0.229 0.747 0.00 0.00 C+0 HETATM 21 N UNK 0 3.639 -0.407 -0.365 0.00 0.00 N+0 HETATM 22 C UNK 0 4.974 -0.987 -0.323 0.00 0.00 C+0 HETATM 23 C UNK 0 6.025 0.076 -0.076 0.00 0.00 C+0 HETATM 24 C UNK 0 7.359 -0.576 -0.045 0.00 0.00 C+0 HETATM 25 C UNK 0 8.114 -0.728 -1.197 0.00 0.00 C+0 HETATM 26 C UNK 0 9.355 -1.333 -1.166 0.00 0.00 C+0 HETATM 27 C UNK 0 9.897 -1.812 0.008 0.00 0.00 C+0 HETATM 28 O UNK 0 11.158 -2.426 0.036 0.00 0.00 O+0 HETATM 29 C UNK 0 9.149 -1.663 1.158 0.00 0.00 C+0 HETATM 30 C UNK 0 7.910 -1.059 1.126 0.00 0.00 C+0 HETATM 31 C UNK 0 3.010 0.076 -1.545 0.00 0.00 C+0 HETATM 32 O UNK 0 3.460 0.098 -2.736 0.00 0.00 O+0 HETATM 33 H UNK 0 -2.202 2.733 -3.986 0.00 0.00 H+0 HETATM 34 H UNK 0 -0.389 2.891 -3.749 0.00 0.00 H+0 HETATM 35 H UNK 0 -1.086 1.269 -3.973 0.00 0.00 H+0 HETATM 36 H UNK 0 0.799 1.290 -3.031 0.00 0.00 H+0 HETATM 37 H UNK 0 -0.544 0.832 2.661 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.169 2.803 0.113 0.00 0.00 H+0 HETATM 39 H UNK 0 -1.797 1.976 1.679 0.00 0.00 H+0 HETATM 40 H UNK 0 -2.837 -0.224 0.556 0.00 0.00 H+0 HETATM 41 H UNK 0 -4.139 3.191 0.278 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.976 2.923 -1.551 0.00 0.00 H+0 HETATM 43 H UNK 0 -5.510 2.716 -0.716 0.00 0.00 H+0 HETATM 44 H UNK 0 -5.346 0.169 -1.658 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.817 -0.893 -0.309 0.00 0.00 H+0 HETATM 46 H UNK 0 -6.301 0.393 1.206 0.00 0.00 H+0 HETATM 47 H UNK 0 -6.898 1.328 -0.263 0.00 0.00 H+0 HETATM 48 H UNK 0 -7.676 -0.902 -1.301 0.00 0.00 H+0 HETATM 49 H UNK 0 -8.370 -3.528 0.902 0.00 0.00 H+0 HETATM 50 H UNK 0 -9.754 -2.418 0.976 0.00 0.00 H+0 HETATM 51 H UNK 0 -8.957 -2.739 -0.667 0.00 0.00 H+0 HETATM 52 H UNK 0 -6.396 -1.341 2.268 0.00 0.00 H+0 HETATM 53 H UNK 0 -8.003 -2.011 2.793 0.00 0.00 H+0 HETATM 54 H UNK 0 -7.834 -0.230 2.398 0.00 0.00 H+0 HETATM 55 H UNK 0 3.226 0.415 1.518 0.00 0.00 H+0 HETATM 56 H UNK 0 2.519 -1.207 1.256 0.00 0.00 H+0 HETATM 57 H UNK 0 5.186 -1.446 -1.315 0.00 0.00 H+0 HETATM 58 H UNK 0 5.001 -1.790 0.413 0.00 0.00 H+0 HETATM 59 H UNK 0 6.034 0.801 -0.912 0.00 0.00 H+0 HETATM 60 H UNK 0 5.823 0.644 0.853 0.00 0.00 H+0 HETATM 61 H UNK 0 7.689 -0.352 -2.122 0.00 0.00 H+0 HETATM 62 H UNK 0 9.955 -1.456 -2.074 0.00 0.00 H+0 HETATM 63 H UNK 0 11.283 -3.422 -0.093 0.00 0.00 H+0 HETATM 64 H UNK 0 9.576 -2.040 2.082 0.00 0.00 H+0 HETATM 65 H UNK 0 7.319 -0.941 2.030 0.00 0.00 H+0 CONECT 1 2 33 34 35 CONECT 2 1 3 CONECT 3 2 4 9 CONECT 4 3 5 36 CONECT 5 4 6 31 CONECT 6 5 7 20 CONECT 7 6 8 9 CONECT 8 7 37 CONECT 9 7 10 3 CONECT 10 9 11 38 39 CONECT 11 10 12 40 CONECT 12 11 13 14 CONECT 13 12 41 42 43 CONECT 14 12 15 44 45 CONECT 15 14 16 46 47 CONECT 16 15 17 48 CONECT 17 16 18 19 CONECT 18 17 49 50 51 CONECT 19 17 52 53 54 CONECT 20 6 21 55 56 CONECT 21 20 22 31 CONECT 22 21 23 57 58 CONECT 23 22 24 59 60 CONECT 24 23 25 30 CONECT 25 24 26 61 CONECT 26 25 27 62 CONECT 27 26 28 29 CONECT 28 27 63 CONECT 29 27 30 64 CONECT 30 29 24 65 CONECT 31 21 32 5 CONECT 32 31 CONECT 33 1 CONECT 34 1 CONECT 35 1 CONECT 36 4 CONECT 37 8 CONECT 38 10 CONECT 39 10 CONECT 40 11 CONECT 41 13 CONECT 42 13 CONECT 43 13 CONECT 44 14 CONECT 45 14 CONECT 46 15 CONECT 47 15 CONECT 48 16 CONECT 49 18 CONECT 50 18 CONECT 51 18 CONECT 52 19 CONECT 53 19 CONECT 54 19 CONECT 55 20 CONECT 56 20 CONECT 57 22 CONECT 58 22 CONECT 59 23 CONECT 60 23 CONECT 61 25 CONECT 62 26 CONECT 63 28 CONECT 64 29 CONECT 65 30 MASTER 0 0 0 0 0 0 0 0 65 0 134 0 END SMILES for NP0015699 (Corallocin B)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])N1C(=O)C2=C(C(O[H])=C(C(OC([H])([H])[H])=C2[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1([H])[H] INCHI for NP0015699 (Corallocin B)InChI=1S/C27H33NO4/c1-18(2)6-5-7-19(3)8-13-22-25(32-4)16-23-24(26(22)30)17-28(27(23)31)15-14-20-9-11-21(29)12-10-20/h6,8-12,16,29-30H,5,7,13-15,17H2,1-4H3/b19-8+ 3D Structure for NP0015699 (Corallocin B) | 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Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C27H33NO4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 435.5640 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 435.24096 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-2,3-dihydro-1H-isoindol-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-3H-isoindol-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=C(C\C=C(/C)CCC=C(C)C)C(O)=C2CN(CCC3=CC=C(O)C=C3)C(=O)C2=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C27H33NO4/c1-18(2)6-5-7-19(3)8-13-22-25(32-4)16-23-24(26(22)30)17-28(27(23)31)15-14-20-9-11-21(29)12-10-20/h6,8-12,16,29-30H,5,7,13-15,17H2,1-4H3/b19-8+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FLSSXXIBSVDSKS-UFWORHAWSA-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 | NPA022032 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 76729679 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 132524619 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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