Showing NP-Card for Melleolide N (NP0014228)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 23:27:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:16:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0014228 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Melleolide N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Melleolide N is found in Armillaria mellea. It was first documented in 2015 (PMID: 26035099). Based on a literature review very few articles have been published on [(2R,2aS,4aS,7aS,7bR)-2,2a-dihydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-3-yl]methyl 3-chloro-4,6-dihydroxy-2-methylbenzoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0014228 (Melleolide N)Mrv1652306242119543D 59 62 0 0 0 0 999 V2000 4.2456 -1.8334 1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7956 -0.9197 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1411 -0.5982 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1615 -1.2409 1.7121 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6714 0.2508 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0276 0.5496 -0.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9217 0.7800 -1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5582 0.4475 -1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8525 1.0046 -2.5801 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 -0.4018 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 -0.7704 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 -1.5572 0.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7389 -0.3074 -1.6283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4044 -0.5892 -1.7625 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5537 -0.1433 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2258 -1.1502 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2331 -0.9418 0.9355 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4469 -1.8591 0.7222 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2199 -1.2168 -0.3951 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1586 -2.1161 -1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6478 -0.9094 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5498 0.1359 -0.6692 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8707 0.4044 0.6527 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8775 1.4878 0.6022 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3887 2.8783 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 1.3265 1.5681 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0951 2.0008 0.4232 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4304 1.8143 0.4124 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 1.2661 -0.5003 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1652 1.9972 -1.6587 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8529 -2.7793 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0623 -2.1531 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4531 -1.3778 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4506 1.1602 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3327 1.4385 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9357 0.9733 -2.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3103 -1.6871 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 -0.1197 -2.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0364 -2.1827 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8612 -1.0508 1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0537 -1.7991 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1200 -2.8886 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1872 -1.5697 -2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0930 -2.7496 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3194 -2.8427 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7182 0.1259 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0487 -1.5895 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2438 -0.8637 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3198 0.8985 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8777 -0.0232 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6424 0.6182 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2186 3.4740 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 3.4627 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4927 2.8354 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 0.2779 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7524 1.9304 2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 3.1023 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 2.7071 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7324 2.8830 -1.6450 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 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 6 0 0 0 10 2 1 0 0 0 0 29 15 1 0 0 0 0 23 17 1 0 0 0 0 29 24 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 9 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 1 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 1 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 1 0 0 0 28 58 1 0 0 0 0 30 59 1 0 0 0 0 M END 3D MOL for NP0014228 (Melleolide N)RDKit 3D 59 62 0 0 0 0 0 0 0 0999 V2000 4.2456 -1.8334 1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7956 -0.9197 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1411 -0.5982 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1615 -1.2409 1.7121 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6714 0.2508 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0276 0.5496 -0.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9217 0.7800 -1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5582 0.4475 -1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8525 1.0046 -2.5801 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 -0.4018 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 -0.7704 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 -1.5572 0.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7389 -0.3074 -1.6283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4044 -0.5892 -1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5537 -0.1433 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2258 -1.1502 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2331 -0.9418 0.9355 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4469 -1.8591 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2199 -1.2168 -0.3951 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1586 -2.1161 -1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6478 -0.9094 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5498 0.1359 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8707 0.4044 0.6527 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8775 1.4878 0.6022 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3887 2.8783 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 1.3265 1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0951 2.0008 0.4232 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4304 1.8143 0.4124 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 1.2661 -0.5003 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1652 1.9972 -1.6587 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8529 -2.7793 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0623 -2.1531 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4531 -1.3778 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4506 1.1602 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3327 1.4385 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9357 0.9733 -2.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3103 -1.6871 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 -0.1197 -2.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0364 -2.1827 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8612 -1.0508 1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0537 -1.7991 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1200 -2.8886 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1872 -1.5697 -2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0930 -2.7496 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3194 -2.8427 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7182 0.1259 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0487 -1.5895 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2438 -0.8637 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3198 0.8985 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8777 -0.0232 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6424 0.6182 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2186 3.4740 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 3.4627 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4927 2.8354 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 0.2779 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7524 1.9304 2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 3.1023 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 2.7071 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7324 2.8830 -1.6450 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 5 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 6 19 21 1 0 19 22 1 0 22 23 1 0 23 24 1 0 24 25 1 6 24 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 6 10 2 1 0 29 15 1 0 23 17 1 0 29 24 1 0 1 31 1 0 1 32 1 0 1 33 1 0 6 34 1 0 7 35 1 0 9 36 1 0 14 37 1 0 14 38 1 0 16 39 1 0 17 40 1 1 18 41 1 0 18 42 1 0 20 43 1 0 20 44 1 0 20 45 1 0 21 46 1 0 21 47 1 0 21 48 1 0 22 49 1 0 22 50 1 0 23 51 1 1 25 52 1 0 25 53 1 0 25 54 1 0 26 55 1 0 26 56 1 0 27 57 1 1 28 58 1 0 30 59 1 0 M END 3D SDF for NP0014228 (Melleolide N)Mrv1652306242119543D 59 62 0 0 0 0 999 V2000 4.2456 -1.8334 1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7956 -0.9197 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1411 -0.5982 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1615 -1.2409 1.7121 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6714 0.2508 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0276 0.5496 -0.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9217 0.7800 -1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5582 0.4475 -1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8525 1.0046 -2.5801 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 -0.4018 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 -0.7704 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 -1.5572 0.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7389 -0.3074 -1.6283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4044 -0.5892 -1.7625 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5537 -0.1433 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2258 -1.1502 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2331 -0.9418 0.9355 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4469 -1.8591 0.7222 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2199 -1.2168 -0.3951 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1586 -2.1161 -1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6478 -0.9094 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5498 0.1359 -0.6692 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8707 0.4044 0.6527 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8775 1.4878 0.6022 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3887 2.8783 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 1.3265 1.5681 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0951 2.0008 0.4232 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4304 1.8143 0.4124 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 1.2661 -0.5003 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1652 1.9972 -1.6587 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8529 -2.7793 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0623 -2.1531 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4531 -1.3778 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4506 1.1602 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3327 1.4385 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9357 0.9733 -2.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3103 -1.6871 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 -0.1197 -2.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0364 -2.1827 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8612 -1.0508 1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0537 -1.7991 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1200 -2.8886 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1872 -1.5697 -2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0930 -2.7496 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3194 -2.8427 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7182 0.1259 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0487 -1.5895 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2438 -0.8637 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3198 0.8985 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8777 -0.0232 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6424 0.6182 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2186 3.4740 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 3.4627 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4927 2.8354 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 0.2779 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7524 1.9304 2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 3.1023 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 2.7071 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7324 2.8830 -1.6450 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 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 6 0 0 0 10 2 1 0 0 0 0 29 15 1 0 0 0 0 23 17 1 0 0 0 0 29 24 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 9 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 1 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 1 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 1 0 0 0 28 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > <DATABASE_ID> NP0014228 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C(O[H])=C(C(=O)OC([H])([H])C2=C([H])[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]3([H])[C@@]3(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]23O[H])C(=C1Cl)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C23H29ClO6/c1-11-18(15(25)6-16(26)19(11)24)20(28)30-10-13-5-12-7-21(2,3)8-14(12)22(4)9-17(27)23(13,22)29/h5-6,12,14,17,25-27,29H,7-10H2,1-4H3/t12-,14+,17-,22-,23+/m1/s1 > <INCHI_KEY> LRJNLSGTPANDCI-PPUVGZBRSA-N > <FORMULA> C23H29ClO6 > <MOLECULAR_WEIGHT> 436.93 > <EXACT_MASS> 436.1652664 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 59 > <JCHEM_AVERAGE_POLARIZABILITY> 45.89969959740487 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> [(2R,2aS,4aS,7aS,7bR)-2,2a-dihydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-3-yl]methyl 3-chloro-4,6-dihydroxy-2-methylbenzoate > <ALOGPS_LOGP> 3.45 > <JCHEM_LOGP> 4.397726388666666 > <ALOGPS_LOGS> -4.62 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 10.026795603615277 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.210445974255 > <JCHEM_PKA_STRONGEST_BASIC> -3.2222147534429872 > <JCHEM_POLAR_SURFACE_AREA> 107.22000000000001 > <JCHEM_REFRACTIVITY> 113.83449999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.05e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> [(2R,2aS,4aS,7aS,7bR)-2,2a-dihydroxy-6,6,7b-trimethyl-1H,2H,4aH,5H,7H,7aH-cyclobuta[e]inden-3-yl]methyl 3-chloro-4,6-dihydroxy-2-methylbenzoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0014228 (Melleolide N)RDKit 3D 59 62 0 0 0 0 0 0 0 0999 V2000 4.2456 -1.8334 1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7956 -0.9197 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1411 -0.5982 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1615 -1.2409 1.7121 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6714 0.2508 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0276 0.5496 -0.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9217 0.7800 -1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5582 0.4475 -1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8525 1.0046 -2.5801 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 -0.4018 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 -0.7704 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 -1.5572 0.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7389 -0.3074 -1.6283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4044 -0.5892 -1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5537 -0.1433 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2258 -1.1502 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2331 -0.9418 0.9355 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4469 -1.8591 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2199 -1.2168 -0.3951 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1586 -2.1161 -1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6478 -0.9094 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5498 0.1359 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8707 0.4044 0.6527 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8775 1.4878 0.6022 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3887 2.8783 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 1.3265 1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0951 2.0008 0.4232 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4304 1.8143 0.4124 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 1.2661 -0.5003 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1652 1.9972 -1.6587 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8529 -2.7793 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0623 -2.1531 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4531 -1.3778 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4506 1.1602 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3327 1.4385 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9357 0.9733 -2.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3103 -1.6871 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 -0.1197 -2.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0364 -2.1827 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8612 -1.0508 1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0537 -1.7991 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1200 -2.8886 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1872 -1.5697 -2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0930 -2.7496 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3194 -2.8427 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7182 0.1259 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0487 -1.5895 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2438 -0.8637 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3198 0.8985 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8777 -0.0232 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6424 0.6182 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2186 3.4740 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 3.4627 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4927 2.8354 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 0.2779 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7524 1.9304 2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 3.1023 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 2.7071 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7324 2.8830 -1.6450 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 5 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 6 19 21 1 0 19 22 1 0 22 23 1 0 23 24 1 0 24 25 1 6 24 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 6 10 2 1 0 29 15 1 0 23 17 1 0 29 24 1 0 1 31 1 0 1 32 1 0 1 33 1 0 6 34 1 0 7 35 1 0 9 36 1 0 14 37 1 0 14 38 1 0 16 39 1 0 17 40 1 1 18 41 1 0 18 42 1 0 20 43 1 0 20 44 1 0 20 45 1 0 21 46 1 0 21 47 1 0 21 48 1 0 22 49 1 0 22 50 1 0 23 51 1 1 25 52 1 0 25 53 1 0 25 54 1 0 26 55 1 0 26 56 1 0 27 57 1 1 28 58 1 0 30 59 1 0 M END PDB for NP0014228 (Melleolide N)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 4.246 -1.833 1.387 0.00 0.00 C+0 HETATM 2 C UNK 0 4.796 -0.920 0.370 0.00 0.00 C+0 HETATM 3 C UNK 0 6.141 -0.598 0.456 0.00 0.00 C+0 HETATM 4 Cl UNK 0 7.162 -1.241 1.712 0.00 0.00 Cl+0 HETATM 5 C UNK 0 6.671 0.251 -0.482 0.00 0.00 C+0 HETATM 6 O UNK 0 8.028 0.550 -0.363 0.00 0.00 O+0 HETATM 7 C UNK 0 5.922 0.780 -1.482 0.00 0.00 C+0 HETATM 8 C UNK 0 4.558 0.448 -1.560 0.00 0.00 C+0 HETATM 9 O UNK 0 3.853 1.005 -2.580 0.00 0.00 O+0 HETATM 10 C UNK 0 3.992 -0.402 -0.635 0.00 0.00 C+0 HETATM 11 C UNK 0 2.602 -0.770 -0.674 0.00 0.00 C+0 HETATM 12 O UNK 0 2.084 -1.557 0.185 0.00 0.00 O+0 HETATM 13 O UNK 0 1.739 -0.307 -1.628 0.00 0.00 O+0 HETATM 14 C UNK 0 0.404 -0.589 -1.763 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.554 -0.143 -0.737 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.226 -1.150 -0.119 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.233 -0.942 0.936 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.447 -1.859 0.722 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.220 -1.217 -0.395 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.159 -2.116 -1.597 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.648 -0.909 -0.001 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.550 0.136 -0.669 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.871 0.404 0.653 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.878 1.488 0.602 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.389 2.878 0.650 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.687 1.327 1.568 0.00 0.00 C+0 HETATM 27 C UNK 0 0.095 2.001 0.423 0.00 0.00 C+0 HETATM 28 O UNK 0 1.430 1.814 0.412 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.815 1.266 -0.500 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.165 1.997 -1.659 0.00 0.00 O+0 HETATM 31 H UNK 0 3.853 -2.779 0.964 0.00 0.00 H+0 HETATM 32 H UNK 0 5.062 -2.153 2.112 0.00 0.00 H+0 HETATM 33 H UNK 0 3.453 -1.378 2.008 0.00 0.00 H+0 HETATM 34 H UNK 0 8.451 1.160 -1.021 0.00 0.00 H+0 HETATM 35 H UNK 0 6.333 1.438 -2.210 0.00 0.00 H+0 HETATM 36 H UNK 0 2.936 0.973 -2.891 0.00 0.00 H+0 HETATM 37 H UNK 0 0.310 -1.687 -1.989 0.00 0.00 H+0 HETATM 38 H UNK 0 0.072 -0.120 -2.745 0.00 0.00 H+0 HETATM 39 H UNK 0 -1.036 -2.183 -0.391 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.861 -1.051 1.969 0.00 0.00 H+0 HETATM 41 H UNK 0 -4.054 -1.799 1.649 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.120 -2.889 0.482 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.187 -1.570 -2.553 0.00 0.00 H+0 HETATM 44 H UNK 0 -5.093 -2.750 -1.577 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.319 -2.843 -1.540 0.00 0.00 H+0 HETATM 46 H UNK 0 -5.718 0.126 0.444 0.00 0.00 H+0 HETATM 47 H UNK 0 -6.049 -1.589 0.749 0.00 0.00 H+0 HETATM 48 H UNK 0 -6.244 -0.864 -0.938 0.00 0.00 H+0 HETATM 49 H UNK 0 -4.320 0.899 -0.907 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.878 -0.023 -1.511 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.642 0.618 1.401 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.219 3.474 -0.262 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.960 3.463 1.501 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.493 2.835 0.851 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.352 0.278 1.675 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.752 1.930 2.471 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.214 3.102 0.393 0.00 0.00 H+0 HETATM 58 H UNK 0 1.892 2.707 0.341 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.732 2.883 -1.645 0.00 0.00 H+0 CONECT 1 2 31 32 33 CONECT 2 1 3 10 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 7 CONECT 6 5 34 CONECT 7 5 8 35 CONECT 8 7 9 10 CONECT 9 8 36 CONECT 10 8 11 2 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 CONECT 14 13 15 37 38 CONECT 15 14 16 29 CONECT 16 15 17 39 CONECT 17 16 18 23 40 CONECT 18 17 19 41 42 CONECT 19 18 20 21 22 CONECT 20 19 43 44 45 CONECT 21 19 46 47 48 CONECT 22 19 23 49 50 CONECT 23 22 24 17 51 CONECT 24 23 25 26 29 CONECT 25 24 52 53 54 CONECT 26 24 27 55 56 CONECT 27 26 28 29 57 CONECT 28 27 58 CONECT 29 27 30 15 24 CONECT 30 29 59 CONECT 31 1 CONECT 32 1 CONECT 33 1 CONECT 34 6 CONECT 35 7 CONECT 36 9 CONECT 37 14 CONECT 38 14 CONECT 39 16 CONECT 40 17 CONECT 41 18 CONECT 42 18 CONECT 43 20 CONECT 44 20 CONECT 45 20 CONECT 46 21 CONECT 47 21 CONECT 48 21 CONECT 49 22 CONECT 50 22 CONECT 51 23 CONECT 52 25 CONECT 53 25 CONECT 54 25 CONECT 55 26 CONECT 56 26 CONECT 57 27 CONECT 58 28 CONECT 59 30 MASTER 0 0 0 0 0 0 0 0 59 0 124 0 END SMILES for NP0014228 (Melleolide N)[H]OC1=C([H])C(O[H])=C(C(=O)OC([H])([H])C2=C([H])[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]3([H])[C@@]3(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]23O[H])C(=C1Cl)C([H])([H])[H] INCHI for NP0014228 (Melleolide N)InChI=1S/C23H29ClO6/c1-11-18(15(25)6-16(26)19(11)24)20(28)30-10-13-5-12-7-21(2,3)8-14(12)22(4)9-17(27)23(13,22)29/h5-6,12,14,17,25-27,29H,7-10H2,1-4H3/t12-,14+,17-,22-,23+/m1/s1 3D Structure for NP0014228 (Melleolide N) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C23H29ClO6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 436.9300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 436.16527 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [(2R,2aS,4aS,7aS,7bR)-2,2a-dihydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-3-yl]methyl 3-chloro-4,6-dihydroxy-2-methylbenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(2R,2aS,4aS,7aS,7bR)-2,2a-dihydroxy-6,6,7b-trimethyl-1H,2H,4aH,5H,7H,7aH-cyclobuta[e]inden-3-yl]methyl 3-chloro-4,6-dihydroxy-2-methylbenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1=C(C(=O)OCC2=C[C@@H]3CC(C)(C)C[C@@H]3[C@@]3(C)C[C@@H](O)[C@@]23O)C(O)=CC(O)=C1Cl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C23H29ClO6/c1-11-18(15(25)6-16(26)19(11)24)20(28)30-10-13-5-12-7-21(2,3)8-14(12)22(4)9-17(27)23(13,22)29/h5-6,12,14,17,25-27,29H,7-10H2,1-4H3/t12-,14+,17-,22-,23+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | LRJNLSGTPANDCI-PPUVGZBRSA-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 | NPA009603 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78441089 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 53493216 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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