Showing NP-Card for Sterenin L (NP0013065)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 22:32:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:13:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0013065 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Sterenin L | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Sterenin L is found in Stereum hirsutum. It was first documented in 2014 (PMID: 25029175). Based on a literature review very few articles have been published on Sterenin L. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0013065 (Sterenin L)Mrv1652306242119323D 67 69 0 0 0 0 999 V2000 6.8862 -0.0373 -1.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9106 -1.2003 -1.8276 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6717 -1.8182 -0.4996 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9546 -2.3699 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -1.0249 0.4960 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5291 0.2827 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8104 1.3044 0.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8545 0.4271 1.1937 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5142 -0.8552 0.3063 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8439 -0.1675 -0.7469 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4203 -0.0264 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 -0.8024 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1028 -0.8459 1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 -0.1333 0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4211 -0.1693 1.2008 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 -1.1191 0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8238 -1.9047 -0.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6886 -1.2813 1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4440 -2.2931 0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8640 -3.2164 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7541 -2.4567 0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3329 -1.6406 1.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6652 -1.8561 2.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6266 -0.6350 2.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2891 -0.4698 2.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6323 0.5575 2.7153 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9017 0.6722 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 1.4256 -0.9946 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3950 2.6193 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3936 3.8273 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 4.1328 -2.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7470 5.0382 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 0.7068 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6648 1.4784 -2.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 -1.3376 1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7043 -2.1034 2.1483 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1726 0.1969 -2.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8029 -0.2602 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4088 0.8946 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3629 -1.9808 -2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9696 -0.9303 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0539 -2.7551 -0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8777 -3.4571 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8414 -2.1444 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0998 -1.8750 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0809 -1.6329 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1763 1.1164 1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2839 0.8056 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8278 -0.8741 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 -1.4669 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0624 -3.8187 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6024 -2.6471 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6908 -3.9143 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3422 -3.2412 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3879 -1.3615 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0716 0.0119 3.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7095 0.8635 2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8100 1.7012 -2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9281 0.7235 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6614 2.5470 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5108 5.1267 -2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9798 4.1973 -2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5801 3.3716 -2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2903 5.9576 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8396 5.2002 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3682 4.8792 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 2.0582 -2.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 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 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 14 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 3 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 27 33 2 0 0 0 0 33 34 1 0 0 0 0 12 35 1 0 0 0 0 35 36 2 0 0 0 0 35 9 1 0 0 0 0 33 11 1 0 0 0 0 25 18 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 42 1 6 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 1 0 0 0 8 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 13 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 26 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 34 67 1 0 0 0 0 M END 3D MOL for NP0013065 (Sterenin L)RDKit 3D 67 69 0 0 0 0 0 0 0 0999 V2000 6.8862 -0.0373 -1.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9106 -1.2003 -1.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6717 -1.8182 -0.4996 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9546 -2.3699 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -1.0249 0.4960 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5291 0.2827 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8104 1.3044 0.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8545 0.4271 1.1937 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5142 -0.8552 0.3063 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8439 -0.1675 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4203 -0.0264 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 -0.8024 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1028 -0.8459 1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 -0.1333 0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4211 -0.1693 1.2008 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 -1.1191 0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8238 -1.9047 -0.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6886 -1.2813 1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4440 -2.2931 0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8640 -3.2164 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7541 -2.4567 0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3329 -1.6406 1.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6652 -1.8561 2.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6266 -0.6350 2.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2891 -0.4698 2.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6323 0.5575 2.7153 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9017 0.6722 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 1.4256 -0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 2.6193 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3936 3.8273 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 4.1328 -2.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7470 5.0382 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 0.7068 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6648 1.4784 -2.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 -1.3376 1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7043 -2.1034 2.1483 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1726 0.1969 -2.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8029 -0.2602 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4088 0.8946 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3629 -1.9808 -2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9696 -0.9303 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0539 -2.7551 -0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8777 -3.4571 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8414 -2.1444 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0998 -1.8750 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0809 -1.6329 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1763 1.1164 1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2839 0.8056 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8278 -0.8741 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 -1.4669 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0624 -3.8187 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6024 -2.6471 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6908 -3.9143 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3422 -3.2412 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3879 -1.3615 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0716 0.0119 3.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7095 0.8635 2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8100 1.7012 -2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9281 0.7235 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6614 2.5470 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5108 5.1267 -2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9798 4.1973 -2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5801 3.3716 -2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2903 5.9576 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8396 5.2002 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3682 4.8792 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 2.0582 -2.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 14 27 1 0 27 28 1 0 28 29 1 0 29 30 2 3 30 31 1 0 30 32 1 0 27 33 2 0 33 34 1 0 12 35 1 0 35 36 2 0 35 9 1 0 33 11 1 0 25 18 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 40 1 0 2 41 1 0 3 42 1 6 4 43 1 0 4 44 1 0 4 45 1 0 5 46 1 1 8 47 1 0 10 48 1 0 10 49 1 0 13 50 1 0 20 51 1 0 20 52 1 0 20 53 1 0 21 54 1 0 23 55 1 0 24 56 1 0 26 57 1 0 28 58 1 0 28 59 1 0 29 60 1 0 31 61 1 0 31 62 1 0 31 63 1 0 32 64 1 0 32 65 1 0 32 66 1 0 34 67 1 0 M END 3D SDF for NP0013065 (Sterenin L)Mrv1652306242119323D 67 69 0 0 0 0 999 V2000 6.8862 -0.0373 -1.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9106 -1.2003 -1.8276 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6717 -1.8182 -0.4996 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9546 -2.3699 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -1.0249 0.4960 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5291 0.2827 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8104 1.3044 0.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8545 0.4271 1.1937 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5142 -0.8552 0.3063 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8439 -0.1675 -0.7469 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4203 -0.0264 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 -0.8024 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1028 -0.8459 1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 -0.1333 0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4211 -0.1693 1.2008 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 -1.1191 0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8238 -1.9047 -0.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6886 -1.2813 1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4440 -2.2931 0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8640 -3.2164 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7541 -2.4567 0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3329 -1.6406 1.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6652 -1.8561 2.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6266 -0.6350 2.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2891 -0.4698 2.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6323 0.5575 2.7153 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9017 0.6722 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 1.4256 -0.9946 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3950 2.6193 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3936 3.8273 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 4.1328 -2.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7470 5.0382 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 0.7068 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6648 1.4784 -2.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 -1.3376 1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7043 -2.1034 2.1483 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1726 0.1969 -2.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8029 -0.2602 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4088 0.8946 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3629 -1.9808 -2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9696 -0.9303 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0539 -2.7551 -0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8777 -3.4571 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8414 -2.1444 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0998 -1.8750 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0809 -1.6329 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1763 1.1164 1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2839 0.8056 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8278 -0.8741 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 -1.4669 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0624 -3.8187 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6024 -2.6471 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6908 -3.9143 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3422 -3.2412 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3879 -1.3615 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0716 0.0119 3.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7095 0.8635 2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8100 1.7012 -2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9281 0.7235 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6614 2.5470 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5108 5.1267 -2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9798 4.1973 -2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5801 3.3716 -2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2903 5.9576 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8396 5.2002 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3682 4.8792 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 2.0582 -2.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 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 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 14 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 3 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 27 33 2 0 0 0 0 33 34 1 0 0 0 0 12 35 1 0 0 0 0 35 36 2 0 0 0 0 35 9 1 0 0 0 0 33 11 1 0 0 0 0 25 18 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 42 1 6 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 1 0 0 0 8 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 13 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 26 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 34 67 1 0 0 0 0 M END > <DATABASE_ID> NP0013065 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]([H])(N1C(=O)C2=C(C(O[H])=C(C(OC(=O)C3=C(C([H])=C(O[H])C([H])=C3O[H])C([H])([H])[H])=C2[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C27H31NO8/c1-6-14(4)23(26(33)34)28-12-19-18(25(28)32)11-21(17(24(19)31)8-7-13(2)3)36-27(35)22-15(5)9-16(29)10-20(22)30/h7,9-11,14,23,29-31H,6,8,12H2,1-5H3,(H,33,34)/t14-,23+/m1/s1 > <INCHI_KEY> JTVABVBUKOFJFR-UHFFFAOYSA-N > <FORMULA> C27H31NO8 > <MOLECULAR_WEIGHT> 497.544 > <EXACT_MASS> 497.204966962 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 67 > <JCHEM_AVERAGE_POLARIZABILITY> 53.66973167941558 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R)-2-[6-(2,4-dihydroxy-6-methylbenzoyloxy)-4-hydroxy-5-(3-methylbut-2-en-1-yl)-1-oxo-2,3-dihydro-1H-isoindol-2-yl]-3-methylpentanoic acid > <ALOGPS_LOGP> 3.55 > <JCHEM_LOGP> 6.044004816333334 > <ALOGPS_LOGS> -4.71 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.760964854036603 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.159362934209629 > <JCHEM_PKA_STRONGEST_BASIC> -1.7498158793745908 > <JCHEM_POLAR_SURFACE_AREA> 144.60000000000002 > <JCHEM_REFRACTIVITY> 134.6891 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.67e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3R)-2-[6-(2,4-dihydroxy-6-methylbenzoyloxy)-4-hydroxy-5-(3-methylbut-2-en-1-yl)-1-oxo-3H-isoindol-2-yl]-3-methylpentanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0013065 (Sterenin L)RDKit 3D 67 69 0 0 0 0 0 0 0 0999 V2000 6.8862 -0.0373 -1.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9106 -1.2003 -1.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6717 -1.8182 -0.4996 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9546 -2.3699 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -1.0249 0.4960 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5291 0.2827 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8104 1.3044 0.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8545 0.4271 1.1937 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5142 -0.8552 0.3063 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8439 -0.1675 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4203 -0.0264 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 -0.8024 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1028 -0.8459 1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 -0.1333 0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4211 -0.1693 1.2008 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 -1.1191 0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8238 -1.9047 -0.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6886 -1.2813 1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4440 -2.2931 0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8640 -3.2164 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7541 -2.4567 0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3329 -1.6406 1.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6652 -1.8561 2.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6266 -0.6350 2.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2891 -0.4698 2.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6323 0.5575 2.7153 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9017 0.6722 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 1.4256 -0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 2.6193 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3936 3.8273 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 4.1328 -2.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7470 5.0382 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 0.7068 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6648 1.4784 -2.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 -1.3376 1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7043 -2.1034 2.1483 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1726 0.1969 -2.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8029 -0.2602 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4088 0.8946 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3629 -1.9808 -2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9696 -0.9303 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0539 -2.7551 -0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8777 -3.4571 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8414 -2.1444 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0998 -1.8750 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0809 -1.6329 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1763 1.1164 1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2839 0.8056 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8278 -0.8741 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 -1.4669 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0624 -3.8187 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6024 -2.6471 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6908 -3.9143 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3422 -3.2412 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3879 -1.3615 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0716 0.0119 3.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7095 0.8635 2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8100 1.7012 -2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9281 0.7235 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6614 2.5470 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5108 5.1267 -2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9798 4.1973 -2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5801 3.3716 -2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2903 5.9576 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8396 5.2002 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3682 4.8792 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 2.0582 -2.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 14 27 1 0 27 28 1 0 28 29 1 0 29 30 2 3 30 31 1 0 30 32 1 0 27 33 2 0 33 34 1 0 12 35 1 0 35 36 2 0 35 9 1 0 33 11 1 0 25 18 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 40 1 0 2 41 1 0 3 42 1 6 4 43 1 0 4 44 1 0 4 45 1 0 5 46 1 1 8 47 1 0 10 48 1 0 10 49 1 0 13 50 1 0 20 51 1 0 20 52 1 0 20 53 1 0 21 54 1 0 23 55 1 0 24 56 1 0 26 57 1 0 28 58 1 0 28 59 1 0 29 60 1 0 31 61 1 0 31 62 1 0 31 63 1 0 32 64 1 0 32 65 1 0 32 66 1 0 34 67 1 0 M END PDB for NP0013065 (Sterenin L)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 6.886 -0.037 -1.812 0.00 0.00 C+0 HETATM 2 C UNK 0 5.911 -1.200 -1.828 0.00 0.00 C+0 HETATM 3 C UNK 0 5.672 -1.818 -0.500 0.00 0.00 C+0 HETATM 4 C UNK 0 6.955 -2.370 0.120 0.00 0.00 C+0 HETATM 5 C UNK 0 4.929 -1.025 0.496 0.00 0.00 C+0 HETATM 6 C UNK 0 5.529 0.283 0.840 0.00 0.00 C+0 HETATM 7 O UNK 0 4.810 1.304 0.813 0.00 0.00 O+0 HETATM 8 O UNK 0 6.854 0.427 1.194 0.00 0.00 O+0 HETATM 9 N UNK 0 3.514 -0.855 0.306 0.00 0.00 N+0 HETATM 10 C UNK 0 2.844 -0.168 -0.747 0.00 0.00 C+0 HETATM 11 C UNK 0 1.420 -0.026 -0.297 0.00 0.00 C+0 HETATM 12 C UNK 0 1.187 -0.802 0.802 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.103 -0.846 1.298 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.125 -0.133 0.716 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.421 -0.169 1.201 0.00 0.00 O+0 HETATM 16 C UNK 0 -3.305 -1.119 0.728 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.824 -1.905 -0.147 0.00 0.00 O+0 HETATM 18 C UNK 0 -4.689 -1.281 1.139 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.444 -2.293 0.562 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.864 -3.216 -0.476 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.754 -2.457 0.943 0.00 0.00 C+0 HETATM 22 C UNK 0 -7.333 -1.641 1.883 0.00 0.00 C+0 HETATM 23 O UNK 0 -8.665 -1.856 2.228 0.00 0.00 O+0 HETATM 24 C UNK 0 -6.627 -0.635 2.475 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.289 -0.470 2.085 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.632 0.558 2.715 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.902 0.672 -0.412 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.054 1.426 -0.995 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.395 2.619 -0.208 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.394 3.827 -0.745 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.062 4.133 -2.160 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.747 5.038 0.098 0.00 0.00 C+0 HETATM 33 C UNK 0 0.380 0.707 -0.898 0.00 0.00 C+0 HETATM 34 O UNK 0 0.665 1.478 -2.007 0.00 0.00 O+0 HETATM 35 C UNK 0 2.473 -1.338 1.195 0.00 0.00 C+0 HETATM 36 O UNK 0 2.704 -2.103 2.148 0.00 0.00 O+0 HETATM 37 H UNK 0 7.173 0.197 -2.881 0.00 0.00 H+0 HETATM 38 H UNK 0 7.803 -0.260 -1.272 0.00 0.00 H+0 HETATM 39 H UNK 0 6.409 0.895 -1.455 0.00 0.00 H+0 HETATM 40 H UNK 0 6.363 -1.981 -2.506 0.00 0.00 H+0 HETATM 41 H UNK 0 4.970 -0.930 -2.312 0.00 0.00 H+0 HETATM 42 H UNK 0 5.054 -2.755 -0.678 0.00 0.00 H+0 HETATM 43 H UNK 0 6.878 -3.457 0.349 0.00 0.00 H+0 HETATM 44 H UNK 0 7.841 -2.144 -0.497 0.00 0.00 H+0 HETATM 45 H UNK 0 7.100 -1.875 1.100 0.00 0.00 H+0 HETATM 46 H UNK 0 5.081 -1.633 1.490 0.00 0.00 H+0 HETATM 47 H UNK 0 7.176 1.116 1.891 0.00 0.00 H+0 HETATM 48 H UNK 0 3.284 0.806 -1.024 0.00 0.00 H+0 HETATM 49 H UNK 0 2.828 -0.874 -1.641 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.269 -1.467 2.166 0.00 0.00 H+0 HETATM 51 H UNK 0 -4.062 -3.819 -0.045 0.00 0.00 H+0 HETATM 52 H UNK 0 -4.602 -2.647 -1.380 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.691 -3.914 -0.794 0.00 0.00 H+0 HETATM 54 H UNK 0 -7.342 -3.241 0.495 0.00 0.00 H+0 HETATM 55 H UNK 0 -9.388 -1.361 1.693 0.00 0.00 H+0 HETATM 56 H UNK 0 -7.072 0.012 3.216 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.709 0.864 2.614 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.810 1.701 -2.019 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.928 0.724 -0.946 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.661 2.547 0.852 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.511 5.127 -2.464 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.980 4.197 -2.340 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.580 3.372 -2.815 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.290 5.958 -0.319 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.840 5.200 0.132 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.368 4.879 1.129 0.00 0.00 H+0 HETATM 67 H UNK 0 0.040 2.058 -2.490 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 1 3 40 41 CONECT 3 2 4 5 42 CONECT 4 3 43 44 45 CONECT 5 3 6 9 46 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 47 CONECT 9 5 10 35 CONECT 10 9 11 48 49 CONECT 11 10 12 33 CONECT 12 11 13 35 CONECT 13 12 14 50 CONECT 14 13 15 27 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 25 CONECT 19 18 20 21 CONECT 20 19 51 52 53 CONECT 21 19 22 54 CONECT 22 21 23 24 CONECT 23 22 55 CONECT 24 22 25 56 CONECT 25 24 26 18 CONECT 26 25 57 CONECT 27 14 28 33 CONECT 28 27 29 58 59 CONECT 29 28 30 60 CONECT 30 29 31 32 CONECT 31 30 61 62 63 CONECT 32 30 64 65 66 CONECT 33 27 34 11 CONECT 34 33 67 CONECT 35 12 36 9 CONECT 36 35 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 2 CONECT 41 2 CONECT 42 3 CONECT 43 4 CONECT 44 4 CONECT 45 4 CONECT 46 5 CONECT 47 8 CONECT 48 10 CONECT 49 10 CONECT 50 13 CONECT 51 20 CONECT 52 20 CONECT 53 20 CONECT 54 21 CONECT 55 23 CONECT 56 24 CONECT 57 26 CONECT 58 28 CONECT 59 28 CONECT 60 29 CONECT 61 31 CONECT 62 31 CONECT 63 31 CONECT 64 32 CONECT 65 32 CONECT 66 32 CONECT 67 34 MASTER 0 0 0 0 0 0 0 0 67 0 138 0 END SMILES for NP0013065 (Sterenin L)[H]OC(=O)[C@@]([H])(N1C(=O)C2=C(C(O[H])=C(C(OC(=O)C3=C(C([H])=C(O[H])C([H])=C3O[H])C([H])([H])[H])=C2[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0013065 (Sterenin L)InChI=1S/C27H31NO8/c1-6-14(4)23(26(33)34)28-12-19-18(25(28)32)11-21(17(24(19)31)8-7-13(2)3)36-27(35)22-15(5)9-16(29)10-20(22)30/h7,9-11,14,23,29-31H,6,8,12H2,1-5H3,(H,33,34)/t14-,23+/m1/s1 3D Structure for NP0013065 (Sterenin L) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C27H31NO8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 497.5440 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 497.20497 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3R)-2-[6-(2,4-dihydroxy-6-methylbenzoyloxy)-4-hydroxy-5-(3-methylbut-2-en-1-yl)-1-oxo-2,3-dihydro-1H-isoindol-2-yl]-3-methylpentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3R)-2-[6-(2,4-dihydroxy-6-methylbenzoyloxy)-4-hydroxy-5-(3-methylbut-2-en-1-yl)-1-oxo-3H-isoindol-2-yl]-3-methylpentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(C)C(N1CC2=C(O)C(CC=C(C)C)=C(OC(=O)C3=C(O)C=C(O)C=C3C)C=C2C1=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C27H31NO8/c1-6-14(4)23(26(33)34)28-12-19-18(25(28)32)11-21(17(24(19)31)8-7-13(2)3)36-27(35)22-15(5)9-16(29)10-20(22)30/h7,9-11,14,23,29-31H,6,8,12H2,1-5H3,(H,33,34) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JTVABVBUKOFJFR-UHFFFAOYSA-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 | NPA008050 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78435348 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 77461068 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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