Showing NP-Card for Altercrasin B (NP0019508)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 05:00:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:31:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0019508 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Altercrasin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Altercrasin B is found in Alternaria. It was first documented in 2019 (PMID: 30978906). Based on a literature review very few articles have been published on (2R,3S,3aS,5'R,5aS,7R,9aR,9bS)-2'-hydroxy-3-[(3R)-3-hydroxybut-1-en-1-yl]-5'-[(1R)-1-hydroxyethyl]-7,9b-dimethyl-1,3,3a,4',5',5a,6,7,8,9,9a,9b-dodecahydrospiro[cyclopenta[a]naphthalene-2,3'-pyrrole]-1,4'-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0019508 (Altercrasin B)Mrv1652306242120173D 63 66 0 0 0 0 999 V2000 -3.0039 4.9150 1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 3.4206 1.2403 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4166 3.0666 0.7855 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0944 2.6693 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8371 1.4287 0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 0.6715 0.2124 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2466 0.1097 1.1906 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0969 1.1614 1.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4104 1.2078 1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 0.1011 0.8947 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3848 0.6490 0.2994 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0404 -0.5255 -0.3973 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4368 -0.1608 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2157 -0.8017 -1.6344 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7786 -1.0437 -1.3389 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1721 -0.2116 -0.2709 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9662 -0.9017 0.3323 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3873 -2.1119 1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 -1.3064 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1974 -2.0831 -1.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 -0.5748 -0.4535 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0559 -0.3333 -1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9085 0.5493 -2.5507 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0788 -1.3185 -1.6951 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9084 -2.2434 -0.5972 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2188 -2.7195 -0.0307 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9802 -1.6552 0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9270 -3.3589 -1.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 -1.4256 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 -1.4882 1.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4734 5.4101 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9243 5.1905 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5347 5.2948 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0614 3.1540 2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4522 3.2137 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 3.1684 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4063 0.9951 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2221 1.2635 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2746 -0.3808 2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 1.9613 2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 2.0264 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 -0.7818 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0530 1.3740 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0269 1.1104 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 -1.4073 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6020 -0.0657 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7514 0.7835 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1157 -0.9657 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6330 -1.7415 -2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4021 -0.0068 -2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 -0.8291 -2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 -2.1433 -1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8231 0.7755 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 -2.4773 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4787 -1.8556 2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6645 -2.9395 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8566 -1.3944 -2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2704 -3.1041 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9622 -3.5082 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0508 -1.9957 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9388 -0.6647 0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6616 -1.5358 1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3448 -3.6100 -1.8121 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 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 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 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 21 19 1 6 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 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 26 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 2 0 0 0 0 21 6 1 0 0 0 0 17 7 1 0 0 0 0 29 21 1 0 0 0 0 16 10 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 2 34 1 1 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 6 0 0 0 7 39 1 1 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 1 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 1 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 6 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 6 0 0 0 26 59 1 1 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 M END 3D MOL for NP0019508 (Altercrasin B)RDKit 3D 63 66 0 0 0 0 0 0 0 0999 V2000 -3.0039 4.9150 1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 3.4206 1.2403 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4166 3.0666 0.7855 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0944 2.6693 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8371 1.4287 0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 0.6715 0.2124 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2466 0.1097 1.1906 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0969 1.1614 1.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4104 1.2078 1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 0.1011 0.8947 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3848 0.6490 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0404 -0.5255 -0.3973 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4368 -0.1608 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2157 -0.8017 -1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7786 -1.0437 -1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1721 -0.2116 -0.2709 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9662 -0.9017 0.3323 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3873 -2.1119 1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 -1.3064 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1974 -2.0831 -1.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 -0.5748 -0.4535 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0559 -0.3333 -1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9085 0.5493 -2.5507 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0788 -1.3185 -1.6951 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9084 -2.2434 -0.5972 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2188 -2.7195 -0.0307 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9802 -1.6552 0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9270 -3.3589 -1.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 -1.4256 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 -1.4882 1.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4734 5.4101 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9243 5.1905 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5347 5.2948 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0614 3.1540 2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4522 3.2137 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 3.1684 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4063 0.9951 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2221 1.2635 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2746 -0.3808 2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 1.9613 2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 2.0264 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 -0.7818 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0530 1.3740 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0269 1.1104 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 -1.4073 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6020 -0.0657 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7514 0.7835 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1157 -0.9657 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6330 -1.7415 -2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4021 -0.0068 -2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 -0.8291 -2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 -2.1433 -1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8231 0.7755 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 -2.4773 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4787 -1.8556 2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6645 -2.9395 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8566 -1.3944 -2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2704 -3.1041 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9622 -3.5082 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0508 -1.9957 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9388 -0.6647 0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6616 -1.5358 1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3448 -3.6100 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 17 19 1 0 19 20 2 0 21 19 1 6 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 25 29 1 0 29 30 2 0 21 6 1 0 17 7 1 0 29 21 1 0 16 10 1 0 1 31 1 0 1 32 1 0 1 33 1 0 2 34 1 1 3 35 1 0 4 36 1 0 5 37 1 0 6 38 1 6 7 39 1 1 8 40 1 0 9 41 1 0 10 42 1 1 11 43 1 0 11 44 1 0 12 45 1 1 13 46 1 0 13 47 1 0 13 48 1 0 14 49 1 0 14 50 1 0 15 51 1 0 15 52 1 0 16 53 1 6 18 54 1 0 18 55 1 0 18 56 1 0 24 57 1 0 25 58 1 6 26 59 1 1 27 60 1 0 27 61 1 0 27 62 1 0 28 63 1 0 M END 3D SDF for NP0019508 (Altercrasin B)Mrv1652306242120173D 63 66 0 0 0 0 999 V2000 -3.0039 4.9150 1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 3.4206 1.2403 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4166 3.0666 0.7855 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0944 2.6693 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8371 1.4287 0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 0.6715 0.2124 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2466 0.1097 1.1906 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0969 1.1614 1.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4104 1.2078 1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 0.1011 0.8947 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3848 0.6490 0.2994 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0404 -0.5255 -0.3973 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4368 -0.1608 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2157 -0.8017 -1.6344 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7786 -1.0437 -1.3389 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1721 -0.2116 -0.2709 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9662 -0.9017 0.3323 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3873 -2.1119 1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 -1.3064 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1974 -2.0831 -1.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 -0.5748 -0.4535 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0559 -0.3333 -1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9085 0.5493 -2.5507 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0788 -1.3185 -1.6951 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9084 -2.2434 -0.5972 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2188 -2.7195 -0.0307 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9802 -1.6552 0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9270 -3.3589 -1.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 -1.4256 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 -1.4882 1.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4734 5.4101 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9243 5.1905 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5347 5.2948 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0614 3.1540 2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4522 3.2137 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 3.1684 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4063 0.9951 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2221 1.2635 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2746 -0.3808 2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 1.9613 2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 2.0264 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 -0.7818 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0530 1.3740 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0269 1.1104 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 -1.4073 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6020 -0.0657 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7514 0.7835 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1157 -0.9657 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6330 -1.7415 -2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4021 -0.0068 -2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 -0.8291 -2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 -2.1433 -1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8231 0.7755 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 -2.4773 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4787 -1.8556 2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6645 -2.9395 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8566 -1.3944 -2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2704 -3.1041 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9622 -3.5082 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0508 -1.9957 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9388 -0.6647 0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6616 -1.5358 1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3448 -3.6100 -1.8121 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 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 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 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 21 19 1 6 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 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 26 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 2 0 0 0 0 21 6 1 0 0 0 0 17 7 1 0 0 0 0 29 21 1 0 0 0 0 16 10 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 2 34 1 1 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 6 0 0 0 7 39 1 1 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 1 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 1 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 6 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 6 0 0 0 26 59 1 1 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 M END > <DATABASE_ID> NP0019508 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]([H])(C(\[H])=C(/[H])[C@@]1([H])[C@]2([H])C([H])=C([H])[C@]3([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@@]2(C(=O)[C@]11C(=O)N([H])[C@@]([H])(C1=O)[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C24H33NO5/c1-12-5-8-16-15(11-12)7-10-17-18(9-6-13(2)26)24(21(29)23(16,17)4)20(28)19(14(3)27)25-22(24)30/h6-7,9-10,12-19,26-27H,5,8,11H2,1-4H3,(H,25,30)/b9-6+/t12-,13-,14-,15-,16-,17+,18+,19-,23+,24+/m1/s1 > <INCHI_KEY> VDRRUDLAEDBVQI-FUGWJJCZSA-N > <FORMULA> C24H33NO5 > <MOLECULAR_WEIGHT> 415.53 > <EXACT_MASS> 415.235873167 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 63 > <JCHEM_AVERAGE_POLARIZABILITY> 45.84051037890275 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2R,3S,3aS,5'R,5aS,7R,9aR,9bS)-3-[(1E,3R)-3-hydroxybut-1-en-1-yl]-5'-[(1R)-1-hydroxyethyl]-7,9b-dimethyl-1,3,3a,5a,6,7,8,9,9a,9b-decahydrospiro[cyclopenta[a]naphthalene-2,3'-pyrrolidine]-1,2',4'-trione > <ALOGPS_LOGP> 2.05 > <JCHEM_LOGP> 2.598145477 > <ALOGPS_LOGS> -3.82 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.589167538794285 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.143388515226686 > <JCHEM_PKA_STRONGEST_BASIC> -1.9947904345627165 > <JCHEM_POLAR_SURFACE_AREA> 103.69999999999999 > <JCHEM_REFRACTIVITY> 114.57039999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.23e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3S,3aS,5'R,5aS,7R,9aR,9bS)-3-[(1E,3R)-3-hydroxybut-1-en-1-yl]-5'-[(1R)-1-hydroxyethyl]-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrospiro[cyclopenta[a]naphthalene-2,3'-pyrrolidine]-1,2',4'-trione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0019508 (Altercrasin B)RDKit 3D 63 66 0 0 0 0 0 0 0 0999 V2000 -3.0039 4.9150 1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 3.4206 1.2403 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4166 3.0666 0.7855 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0944 2.6693 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8371 1.4287 0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 0.6715 0.2124 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2466 0.1097 1.1906 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0969 1.1614 1.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4104 1.2078 1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 0.1011 0.8947 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3848 0.6490 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0404 -0.5255 -0.3973 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4368 -0.1608 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2157 -0.8017 -1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7786 -1.0437 -1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1721 -0.2116 -0.2709 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9662 -0.9017 0.3323 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3873 -2.1119 1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 -1.3064 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1974 -2.0831 -1.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 -0.5748 -0.4535 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0559 -0.3333 -1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9085 0.5493 -2.5507 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0788 -1.3185 -1.6951 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9084 -2.2434 -0.5972 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2188 -2.7195 -0.0307 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9802 -1.6552 0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9270 -3.3589 -1.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 -1.4256 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 -1.4882 1.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4734 5.4101 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9243 5.1905 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5347 5.2948 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0614 3.1540 2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4522 3.2137 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 3.1684 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4063 0.9951 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2221 1.2635 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2746 -0.3808 2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 1.9613 2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 2.0264 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 -0.7818 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0530 1.3740 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0269 1.1104 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 -1.4073 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6020 -0.0657 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7514 0.7835 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1157 -0.9657 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6330 -1.7415 -2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4021 -0.0068 -2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 -0.8291 -2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 -2.1433 -1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8231 0.7755 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 -2.4773 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4787 -1.8556 2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6645 -2.9395 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8566 -1.3944 -2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2704 -3.1041 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9622 -3.5082 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0508 -1.9957 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9388 -0.6647 0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6616 -1.5358 1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3448 -3.6100 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 17 19 1 0 19 20 2 0 21 19 1 6 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 25 29 1 0 29 30 2 0 21 6 1 0 17 7 1 0 29 21 1 0 16 10 1 0 1 31 1 0 1 32 1 0 1 33 1 0 2 34 1 1 3 35 1 0 4 36 1 0 5 37 1 0 6 38 1 6 7 39 1 1 8 40 1 0 9 41 1 0 10 42 1 1 11 43 1 0 11 44 1 0 12 45 1 1 13 46 1 0 13 47 1 0 13 48 1 0 14 49 1 0 14 50 1 0 15 51 1 0 15 52 1 0 16 53 1 6 18 54 1 0 18 55 1 0 18 56 1 0 24 57 1 0 25 58 1 6 26 59 1 1 27 60 1 0 27 61 1 0 27 62 1 0 28 63 1 0 M END PDB for NP0019508 (Altercrasin 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 -3.004 4.915 1.070 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.160 3.421 1.240 0.00 0.00 C+0 HETATM 3 O UNK 0 -4.417 3.067 0.786 0.00 0.00 O+0 HETATM 4 C UNK 0 -2.094 2.669 0.531 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.837 1.429 0.900 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.790 0.672 0.212 0.00 0.00 C+0 HETATM 7 C UNK 0 0.247 0.110 1.191 0.00 0.00 C+0 HETATM 8 C UNK 0 1.097 1.161 1.752 0.00 0.00 C+0 HETATM 9 C UNK 0 2.410 1.208 1.646 0.00 0.00 C+0 HETATM 10 C UNK 0 3.085 0.101 0.895 0.00 0.00 C+0 HETATM 11 C UNK 0 4.385 0.649 0.299 0.00 0.00 C+0 HETATM 12 C UNK 0 5.040 -0.526 -0.397 0.00 0.00 C+0 HETATM 13 C UNK 0 6.437 -0.161 -0.778 0.00 0.00 C+0 HETATM 14 C UNK 0 4.216 -0.802 -1.634 0.00 0.00 C+0 HETATM 15 C UNK 0 2.779 -1.044 -1.339 0.00 0.00 C+0 HETATM 16 C UNK 0 2.172 -0.212 -0.271 0.00 0.00 C+0 HETATM 17 C UNK 0 0.966 -0.902 0.332 0.00 0.00 C+0 HETATM 18 C UNK 0 1.387 -2.112 1.147 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.009 -1.306 -0.721 0.00 0.00 C+0 HETATM 20 O UNK 0 0.197 -2.083 -1.612 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.253 -0.575 -0.454 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.056 -0.333 -1.674 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.909 0.549 -2.551 0.00 0.00 O+0 HETATM 24 N UNK 0 -3.079 -1.319 -1.695 0.00 0.00 N+0 HETATM 25 C UNK 0 -2.908 -2.243 -0.597 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.219 -2.720 -0.031 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.980 -1.655 0.683 0.00 0.00 C+0 HETATM 28 O UNK 0 -4.927 -3.359 -1.030 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.137 -1.426 0.372 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.253 -1.488 1.569 0.00 0.00 O+0 HETATM 31 H UNK 0 -3.473 5.410 1.944 0.00 0.00 H+0 HETATM 32 H UNK 0 -1.924 5.191 0.957 0.00 0.00 H+0 HETATM 33 H UNK 0 -3.535 5.295 0.172 0.00 0.00 H+0 HETATM 34 H UNK 0 -3.061 3.154 2.325 0.00 0.00 H+0 HETATM 35 H UNK 0 -4.452 3.214 -0.194 0.00 0.00 H+0 HETATM 36 H UNK 0 -1.550 3.168 -0.280 0.00 0.00 H+0 HETATM 37 H UNK 0 -2.406 0.995 1.703 0.00 0.00 H+0 HETATM 38 H UNK 0 -0.222 1.264 -0.526 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.275 -0.381 2.051 0.00 0.00 H+0 HETATM 40 H UNK 0 0.606 1.961 2.294 0.00 0.00 H+0 HETATM 41 H UNK 0 3.007 2.026 2.090 0.00 0.00 H+0 HETATM 42 H UNK 0 3.269 -0.782 1.535 0.00 0.00 H+0 HETATM 43 H UNK 0 4.053 1.374 -0.490 0.00 0.00 H+0 HETATM 44 H UNK 0 5.027 1.110 1.050 0.00 0.00 H+0 HETATM 45 H UNK 0 4.992 -1.407 0.266 0.00 0.00 H+0 HETATM 46 H UNK 0 6.602 -0.066 -1.861 0.00 0.00 H+0 HETATM 47 H UNK 0 6.751 0.784 -0.283 0.00 0.00 H+0 HETATM 48 H UNK 0 7.116 -0.966 -0.374 0.00 0.00 H+0 HETATM 49 H UNK 0 4.633 -1.742 -2.087 0.00 0.00 H+0 HETATM 50 H UNK 0 4.402 -0.007 -2.374 0.00 0.00 H+0 HETATM 51 H UNK 0 2.208 -0.829 -2.291 0.00 0.00 H+0 HETATM 52 H UNK 0 2.584 -2.143 -1.167 0.00 0.00 H+0 HETATM 53 H UNK 0 1.823 0.776 -0.669 0.00 0.00 H+0 HETATM 54 H UNK 0 2.380 -2.477 0.833 0.00 0.00 H+0 HETATM 55 H UNK 0 1.479 -1.856 2.241 0.00 0.00 H+0 HETATM 56 H UNK 0 0.665 -2.939 0.981 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.857 -1.394 -2.387 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.270 -3.104 -0.871 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.962 -3.508 0.728 0.00 0.00 H+0 HETATM 60 H UNK 0 -6.051 -1.996 0.740 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.939 -0.665 0.193 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.662 -1.536 1.740 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.345 -3.610 -1.812 0.00 0.00 H+0 CONECT 1 2 31 32 33 CONECT 2 1 3 4 34 CONECT 3 2 35 CONECT 4 2 5 36 CONECT 5 4 6 37 CONECT 6 5 7 21 38 CONECT 7 6 8 17 39 CONECT 8 7 9 40 CONECT 9 8 10 41 CONECT 10 9 11 16 42 CONECT 11 10 12 43 44 CONECT 12 11 13 14 45 CONECT 13 12 46 47 48 CONECT 14 12 15 49 50 CONECT 15 14 16 51 52 CONECT 16 15 17 10 53 CONECT 17 16 18 19 7 CONECT 18 17 54 55 56 CONECT 19 17 20 21 CONECT 20 19 CONECT 21 19 22 6 29 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 57 CONECT 25 24 26 29 58 CONECT 26 25 27 28 59 CONECT 27 26 60 61 62 CONECT 28 26 63 CONECT 29 25 30 21 CONECT 30 29 CONECT 31 1 CONECT 32 1 CONECT 33 1 CONECT 34 2 CONECT 35 3 CONECT 36 4 CONECT 37 5 CONECT 38 6 CONECT 39 7 CONECT 40 8 CONECT 41 9 CONECT 42 10 CONECT 43 11 CONECT 44 11 CONECT 45 12 CONECT 46 13 CONECT 47 13 CONECT 48 13 CONECT 49 14 CONECT 50 14 CONECT 51 15 CONECT 52 15 CONECT 53 16 CONECT 54 18 CONECT 55 18 CONECT 56 18 CONECT 57 24 CONECT 58 25 CONECT 59 26 CONECT 60 27 CONECT 61 27 CONECT 62 27 CONECT 63 28 MASTER 0 0 0 0 0 0 0 0 63 0 132 0 END SMILES for NP0019508 (Altercrasin B)[H]O[C@@]([H])(C(\[H])=C(/[H])[C@@]1([H])[C@]2([H])C([H])=C([H])[C@]3([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@@]2(C(=O)[C@]11C(=O)N([H])[C@@]([H])(C1=O)[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0019508 (Altercrasin B)InChI=1S/C24H33NO5/c1-12-5-8-16-15(11-12)7-10-17-18(9-6-13(2)26)24(21(29)23(16,17)4)20(28)19(14(3)27)25-22(24)30/h6-7,9-10,12-19,26-27H,5,8,11H2,1-4H3,(H,25,30)/b9-6+/t12-,13-,14-,15-,16-,17+,18+,19-,23+,24+/m1/s1 3D Structure for NP0019508 (Altercrasin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C24H33NO5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 415.5300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 415.23587 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3S,3aS,5'R,5aS,7R,9aR,9bS)-3-[(1E,3R)-3-hydroxybut-1-en-1-yl]-5'-[(1R)-1-hydroxyethyl]-7,9b-dimethyl-1,3,3a,5a,6,7,8,9,9a,9b-decahydrospiro[cyclopenta[a]naphthalene-2,3'-pyrrolidine]-1,2',4'-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3S,3aS,5'R,5aS,7R,9aR,9bS)-3-[(1E,3R)-3-hydroxybut-1-en-1-yl]-5'-[(1R)-1-hydroxyethyl]-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrospiro[cyclopenta[a]naphthalene-2,3'-pyrrolidine]-1,2',4'-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@@H](O)C=C[C@H]1[C@@H]2C=C[C@@H]3C[C@H](C)CC[C@H]3[C@]2(C)C(=O)[C@]11C(=O)N[C@H]([C@@H](C)O)C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C24H33NO5/c1-12-5-8-16-15(11-12)7-10-17-18(9-6-13(2)26)24(21(29)23(16,17)4)20(28)19(14(3)27)25-22(24)30/h6-7,9-10,12-19,26-27H,5,8,11H2,1-4H3,(H,25,30)/t12-,13-,14-,15-,16-,17+,18+,19-,23+,24+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VDRRUDLAEDBVQI-FUGWJJCZSA-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 | NPA026485 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 146682917 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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