Showing NP-Card for lupulone E (NP0027947)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 19:57:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:54:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0027947 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | lupulone E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | lupulone E is found in Humulus lupulus. It was first documented in 2005 (Zhao, F., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0027947 (lupulone E)Mrv1652306192121573D 66 67 0 0 0 0 999 V2000 3.5101 -3.4725 2.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3401 -2.1914 2.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6371 -1.5498 3.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1610 -1.6216 3.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 -2.1156 3.0107 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0170 -1.1425 2.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1984 -1.3423 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4553 -2.3439 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3999 -1.9527 -1.2604 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7537 -2.2609 -1.9438 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9491 -1.5700 -1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7118 -1.9226 -3.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9813 -3.6773 -1.8431 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0443 -0.4916 -1.2831 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9429 -0.3928 -0.0566 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3916 -0.8263 -0.3869 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3320 -0.8734 0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3959 -0.0839 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8608 1.0515 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2455 -0.3082 2.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9312 1.0100 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9088 2.0117 -0.1653 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 1.1285 2.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5201 2.3391 2.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3302 2.4461 3.9675 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2961 3.4102 1.9894 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4978 3.8681 2.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3763 4.5882 1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 0.0638 2.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 0.0229 4.1439 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -3.8577 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1977 -3.3207 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9309 -4.2464 2.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4806 -0.6271 3.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2115 -2.2357 4.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2387 -1.2991 2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 -0.6965 3.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7839 -3.1027 2.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2453 -2.2863 3.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 -2.5872 -1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9948 -1.7951 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8906 -1.9335 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 -0.4836 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6319 -2.2478 -3.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5885 -0.8490 -3.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8897 -2.4514 -3.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 -3.9054 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 0.1894 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5529 -0.2355 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3945 -1.8323 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7871 -0.1724 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1159 -1.6764 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0314 1.9471 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1418 1.3281 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8034 0.7867 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2335 0.5819 2.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2807 -0.5160 1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8931 -1.1520 2.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6949 2.9964 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1059 4.5834 2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1335 3.0167 3.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 4.3511 3.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0121 5.0557 2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 4.2723 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9022 5.3517 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8619 0.9063 4.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 18 19 1 0 0 0 0 15 7 1 0 0 0 0 21 15 1 0 0 0 0 23 29 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 21 22 2 0 0 0 0 9 10 1 0 0 0 0 18 20 1 0 0 0 0 10 11 1 0 0 0 0 23 24 1 0 0 0 0 10 12 1 0 0 0 0 17 18 2 3 0 0 0 10 13 1 6 0 0 0 24 25 2 0 0 0 0 26 28 1 0 0 0 0 15 16 1 6 0 0 0 29 30 1 0 0 0 0 24 26 1 0 0 0 0 6 5 1 0 0 0 0 21 23 1 0 0 0 0 5 4 1 0 0 0 0 26 27 1 0 0 0 0 4 2 2 3 0 0 0 6 29 1 0 0 0 0 2 1 1 0 0 0 0 16 17 1 0 0 0 0 2 3 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 26 59 1 6 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 9 40 1 6 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 30 66 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 4 37 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 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 M END 3D MOL for NP0027947 (lupulone E)RDKit 3D 66 67 0 0 0 0 0 0 0 0999 V2000 3.5101 -3.4725 2.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3401 -2.1914 2.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6371 -1.5498 3.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1610 -1.6216 3.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 -2.1156 3.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 -1.1425 2.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1984 -1.3423 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4553 -2.3439 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3999 -1.9527 -1.2604 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7537 -2.2609 -1.9438 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9491 -1.5700 -1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7118 -1.9226 -3.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9813 -3.6773 -1.8431 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0443 -0.4916 -1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 -0.3928 -0.0566 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3916 -0.8263 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3320 -0.8734 0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3959 -0.0839 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8608 1.0515 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2455 -0.3082 2.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9312 1.0100 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9088 2.0117 -0.1653 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 1.1285 2.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5201 2.3391 2.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3302 2.4461 3.9675 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2961 3.4102 1.9894 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4978 3.8681 2.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3763 4.5882 1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 0.0638 2.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 0.0229 4.1439 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -3.8577 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1977 -3.3207 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9309 -4.2464 2.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4806 -0.6271 3.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2115 -2.2357 4.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2387 -1.2991 2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 -0.6965 3.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7839 -3.1027 2.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2453 -2.2863 3.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 -2.5872 -1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9948 -1.7951 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8906 -1.9335 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 -0.4836 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6319 -2.2478 -3.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5885 -0.8490 -3.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8897 -2.4514 -3.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 -3.9054 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 0.1894 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5529 -0.2355 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3945 -1.8323 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7871 -0.1724 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1159 -1.6764 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0314 1.9471 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1418 1.3281 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8034 0.7867 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2335 0.5819 2.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2807 -0.5160 1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8931 -1.1520 2.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6949 2.9964 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1059 4.5834 2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1335 3.0167 3.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 4.3511 3.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0121 5.0557 2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 4.2723 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9022 5.3517 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8619 0.9063 4.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 18 19 1 0 15 7 1 0 21 15 1 0 23 29 2 0 6 7 2 0 7 8 1 0 8 9 1 0 9 14 1 0 14 15 1 0 21 22 2 0 9 10 1 0 18 20 1 0 10 11 1 0 23 24 1 0 10 12 1 0 17 18 2 3 10 13 1 6 24 25 2 0 26 28 1 0 15 16 1 6 29 30 1 0 24 26 1 0 6 5 1 0 21 23 1 0 5 4 1 0 26 27 1 0 4 2 2 3 6 29 1 0 2 1 1 0 16 17 1 0 2 3 1 0 16 50 1 0 16 51 1 0 17 52 1 0 19 53 1 0 19 54 1 0 19 55 1 0 20 56 1 0 20 57 1 0 20 58 1 0 26 59 1 6 27 60 1 0 27 61 1 0 27 62 1 0 9 40 1 6 14 48 1 0 14 49 1 0 11 41 1 0 11 42 1 0 11 43 1 0 12 44 1 0 12 45 1 0 12 46 1 0 13 47 1 0 28 63 1 0 28 64 1 0 28 65 1 0 30 66 1 0 5 38 1 0 5 39 1 0 4 37 1 0 1 31 1 0 1 32 1 0 1 33 1 0 3 34 1 0 3 35 1 0 3 36 1 0 M END 3D SDF for NP0027947 (lupulone E)Mrv1652306192121573D 66 67 0 0 0 0 999 V2000 3.5101 -3.4725 2.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3401 -2.1914 2.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6371 -1.5498 3.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1610 -1.6216 3.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 -2.1156 3.0107 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0170 -1.1425 2.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1984 -1.3423 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4553 -2.3439 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3999 -1.9527 -1.2604 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7537 -2.2609 -1.9438 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9491 -1.5700 -1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7118 -1.9226 -3.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9813 -3.6773 -1.8431 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0443 -0.4916 -1.2831 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9429 -0.3928 -0.0566 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3916 -0.8263 -0.3869 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3320 -0.8734 0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3959 -0.0839 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8608 1.0515 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2455 -0.3082 2.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9312 1.0100 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9088 2.0117 -0.1653 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 1.1285 2.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5201 2.3391 2.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3302 2.4461 3.9675 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2961 3.4102 1.9894 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4978 3.8681 2.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3763 4.5882 1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 0.0638 2.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 0.0229 4.1439 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -3.8577 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1977 -3.3207 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9309 -4.2464 2.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4806 -0.6271 3.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2115 -2.2357 4.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2387 -1.2991 2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 -0.6965 3.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7839 -3.1027 2.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2453 -2.2863 3.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 -2.5872 -1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9948 -1.7951 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8906 -1.9335 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 -0.4836 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6319 -2.2478 -3.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5885 -0.8490 -3.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8897 -2.4514 -3.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 -3.9054 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 0.1894 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5529 -0.2355 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3945 -1.8323 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7871 -0.1724 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1159 -1.6764 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0314 1.9471 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1418 1.3281 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8034 0.7867 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2335 0.5819 2.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2807 -0.5160 1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8931 -1.1520 2.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6949 2.9964 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1059 4.5834 2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1335 3.0167 3.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 4.3511 3.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0121 5.0557 2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 4.2723 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9022 5.3517 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8619 0.9063 4.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 18 19 1 0 0 0 0 15 7 1 0 0 0 0 21 15 1 0 0 0 0 23 29 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 21 22 2 0 0 0 0 9 10 1 0 0 0 0 18 20 1 0 0 0 0 10 11 1 0 0 0 0 23 24 1 0 0 0 0 10 12 1 0 0 0 0 17 18 2 3 0 0 0 10 13 1 6 0 0 0 24 25 2 0 0 0 0 26 28 1 0 0 0 0 15 16 1 6 0 0 0 29 30 1 0 0 0 0 24 26 1 0 0 0 0 6 5 1 0 0 0 0 21 23 1 0 0 0 0 5 4 1 0 0 0 0 26 27 1 0 0 0 0 4 2 2 3 0 0 0 6 29 1 0 0 0 0 2 1 1 0 0 0 0 16 17 1 0 0 0 0 2 3 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 26 59 1 6 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 9 40 1 6 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 30 66 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 4 37 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 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 M END > <DATABASE_ID> NP0027947 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)[C@@]2(C(O[C@@]([H])(C2([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])=C1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C25H36O5/c1-14(2)9-10-17-21(27)19(20(26)16(5)6)22(28)25(12-11-15(3)4)13-18(24(7,8)29)30-23(17)25/h9,11,16,18,27,29H,10,12-13H2,1-8H3/t18-,25+/m0/s1 > <INCHI_KEY> AVOJMEPPTDIWFH-AVRWGWEMSA-N > <FORMULA> C25H36O5 > <MOLECULAR_WEIGHT> 416.558 > <EXACT_MASS> 416.256274259 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 66 > <JCHEM_AVERAGE_POLARIZABILITY> 47.07038525446019 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2S,3aS)-6-hydroxy-2-(2-hydroxypropan-2-yl)-3a,7-bis(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)-2,3,3a,4-tetrahydro-1-benzofuran-4-one > <ALOGPS_LOGP> 3.56 > <JCHEM_LOGP> 4.421557365333333 > <ALOGPS_LOGS> -4.78 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.307280659469345 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.430366764112887 > <JCHEM_PKA_STRONGEST_BASIC> -3.102094219002936 > <JCHEM_POLAR_SURFACE_AREA> 83.83 > <JCHEM_REFRACTIVITY> 122.86849999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.85e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3aS)-6-hydroxy-2-(2-hydroxypropan-2-yl)-3a,7-bis(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0027947 (lupulone E)RDKit 3D 66 67 0 0 0 0 0 0 0 0999 V2000 3.5101 -3.4725 2.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3401 -2.1914 2.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6371 -1.5498 3.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1610 -1.6216 3.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 -2.1156 3.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 -1.1425 2.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1984 -1.3423 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4553 -2.3439 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3999 -1.9527 -1.2604 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7537 -2.2609 -1.9438 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9491 -1.5700 -1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7118 -1.9226 -3.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9813 -3.6773 -1.8431 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0443 -0.4916 -1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 -0.3928 -0.0566 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3916 -0.8263 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3320 -0.8734 0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3959 -0.0839 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8608 1.0515 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2455 -0.3082 2.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9312 1.0100 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9088 2.0117 -0.1653 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 1.1285 2.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5201 2.3391 2.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3302 2.4461 3.9675 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2961 3.4102 1.9894 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4978 3.8681 2.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3763 4.5882 1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 0.0638 2.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 0.0229 4.1439 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -3.8577 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1977 -3.3207 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9309 -4.2464 2.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4806 -0.6271 3.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2115 -2.2357 4.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2387 -1.2991 2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 -0.6965 3.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7839 -3.1027 2.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2453 -2.2863 3.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 -2.5872 -1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9948 -1.7951 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8906 -1.9335 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 -0.4836 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6319 -2.2478 -3.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5885 -0.8490 -3.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8897 -2.4514 -3.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 -3.9054 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 0.1894 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5529 -0.2355 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3945 -1.8323 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7871 -0.1724 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1159 -1.6764 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0314 1.9471 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1418 1.3281 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8034 0.7867 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2335 0.5819 2.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2807 -0.5160 1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8931 -1.1520 2.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6949 2.9964 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1059 4.5834 2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1335 3.0167 3.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 4.3511 3.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0121 5.0557 2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 4.2723 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9022 5.3517 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8619 0.9063 4.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 18 19 1 0 15 7 1 0 21 15 1 0 23 29 2 0 6 7 2 0 7 8 1 0 8 9 1 0 9 14 1 0 14 15 1 0 21 22 2 0 9 10 1 0 18 20 1 0 10 11 1 0 23 24 1 0 10 12 1 0 17 18 2 3 10 13 1 6 24 25 2 0 26 28 1 0 15 16 1 6 29 30 1 0 24 26 1 0 6 5 1 0 21 23 1 0 5 4 1 0 26 27 1 0 4 2 2 3 6 29 1 0 2 1 1 0 16 17 1 0 2 3 1 0 16 50 1 0 16 51 1 0 17 52 1 0 19 53 1 0 19 54 1 0 19 55 1 0 20 56 1 0 20 57 1 0 20 58 1 0 26 59 1 6 27 60 1 0 27 61 1 0 27 62 1 0 9 40 1 6 14 48 1 0 14 49 1 0 11 41 1 0 11 42 1 0 11 43 1 0 12 44 1 0 12 45 1 0 12 46 1 0 13 47 1 0 28 63 1 0 28 64 1 0 28 65 1 0 30 66 1 0 5 38 1 0 5 39 1 0 4 37 1 0 1 31 1 0 1 32 1 0 1 33 1 0 3 34 1 0 3 35 1 0 3 36 1 0 M END PDB for NP0027947 (lupulone E)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 3.510 -3.473 2.219 0.00 0.00 C+0 HETATM 2 C UNK 0 3.340 -2.191 2.987 0.00 0.00 C+0 HETATM 3 C UNK 0 4.637 -1.550 3.408 0.00 0.00 C+0 HETATM 4 C UNK 0 2.161 -1.622 3.308 0.00 0.00 C+0 HETATM 5 C UNK 0 0.767 -2.116 3.011 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.017 -1.143 2.150 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.198 -1.342 0.832 0.00 0.00 C+0 HETATM 8 O UNK 0 0.455 -2.344 0.133 0.00 0.00 O+0 HETATM 9 C UNK 0 0.400 -1.953 -1.260 0.00 0.00 C+0 HETATM 10 C UNK 0 1.754 -2.261 -1.944 0.00 0.00 C+0 HETATM 11 C UNK 0 2.949 -1.570 -1.281 0.00 0.00 C+0 HETATM 12 C UNK 0 1.712 -1.923 -3.434 0.00 0.00 C+0 HETATM 13 O UNK 0 1.981 -3.677 -1.843 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.044 -0.492 -1.283 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.943 -0.393 -0.057 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.392 -0.826 -0.387 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.332 -0.873 0.793 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.396 -0.084 1.038 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.861 1.052 0.168 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.245 -0.308 2.263 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.931 1.010 0.550 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.909 2.012 -0.165 0.00 0.00 O+0 HETATM 23 C UNK 0 -1.000 1.129 2.039 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.520 2.339 2.749 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.330 2.446 3.967 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.296 3.410 1.989 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.498 3.868 2.817 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.376 4.588 1.686 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.579 0.064 2.761 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.592 0.023 4.144 0.00 0.00 O+0 HETATM 31 H UNK 0 2.579 -3.858 1.799 0.00 0.00 H+0 HETATM 32 H UNK 0 4.198 -3.321 1.380 0.00 0.00 H+0 HETATM 33 H UNK 0 3.931 -4.246 2.869 0.00 0.00 H+0 HETATM 34 H UNK 0 4.481 -0.627 3.977 0.00 0.00 H+0 HETATM 35 H UNK 0 5.212 -2.236 4.040 0.00 0.00 H+0 HETATM 36 H UNK 0 5.239 -1.299 2.528 0.00 0.00 H+0 HETATM 37 H UNK 0 2.179 -0.697 3.885 0.00 0.00 H+0 HETATM 38 H UNK 0 0.784 -3.103 2.539 0.00 0.00 H+0 HETATM 39 H UNK 0 0.245 -2.286 3.961 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.373 -2.587 -1.715 0.00 0.00 H+0 HETATM 41 H UNK 0 2.995 -1.795 -0.211 0.00 0.00 H+0 HETATM 42 H UNK 0 3.891 -1.934 -1.709 0.00 0.00 H+0 HETATM 43 H UNK 0 2.921 -0.484 -1.403 0.00 0.00 H+0 HETATM 44 H UNK 0 2.632 -2.248 -3.934 0.00 0.00 H+0 HETATM 45 H UNK 0 1.589 -0.849 -3.607 0.00 0.00 H+0 HETATM 46 H UNK 0 0.890 -2.451 -3.930 0.00 0.00 H+0 HETATM 47 H UNK 0 1.876 -3.905 -0.899 0.00 0.00 H+0 HETATM 48 H UNK 0 0.810 0.189 -1.190 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.553 -0.236 -2.219 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.394 -1.832 -0.827 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.787 -0.172 -1.172 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.116 -1.676 1.501 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.031 1.947 0.774 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.142 1.328 -0.606 0.00 0.00 H+0 HETATM 55 H UNK 0 -5.803 0.787 -0.322 0.00 0.00 H+0 HETATM 56 H UNK 0 -5.234 0.582 2.901 0.00 0.00 H+0 HETATM 57 H UNK 0 -6.281 -0.516 1.973 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.893 -1.152 2.866 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.695 2.996 1.060 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.106 4.583 2.253 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.133 3.017 3.083 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.187 4.351 3.750 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.012 5.056 2.608 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.497 4.272 1.115 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.902 5.352 1.103 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.862 0.906 4.484 0.00 0.00 H+0 CONECT 1 2 31 32 33 CONECT 2 4 1 3 CONECT 3 2 34 35 36 CONECT 4 5 2 37 CONECT 5 6 4 38 39 CONECT 6 7 5 29 CONECT 7 15 6 8 CONECT 8 7 9 CONECT 9 8 14 10 40 CONECT 10 9 11 12 13 CONECT 11 10 41 42 43 CONECT 12 10 44 45 46 CONECT 13 10 47 CONECT 14 9 15 48 49 CONECT 15 7 21 14 16 CONECT 16 15 17 50 51 CONECT 17 18 16 52 CONECT 18 19 20 17 CONECT 19 18 53 54 55 CONECT 20 18 56 57 58 CONECT 21 15 22 23 CONECT 22 21 CONECT 23 29 24 21 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 28 24 27 59 CONECT 27 26 60 61 62 CONECT 28 26 63 64 65 CONECT 29 23 30 6 CONECT 30 29 66 CONECT 31 1 CONECT 32 1 CONECT 33 1 CONECT 34 3 CONECT 35 3 CONECT 36 3 CONECT 37 4 CONECT 38 5 CONECT 39 5 CONECT 40 9 CONECT 41 11 CONECT 42 11 CONECT 43 11 CONECT 44 12 CONECT 45 12 CONECT 46 12 CONECT 47 13 CONECT 48 14 CONECT 49 14 CONECT 50 16 CONECT 51 16 CONECT 52 17 CONECT 53 19 CONECT 54 19 CONECT 55 19 CONECT 56 20 CONECT 57 20 CONECT 58 20 CONECT 59 26 CONECT 60 27 CONECT 61 27 CONECT 62 27 CONECT 63 28 CONECT 64 28 CONECT 65 28 CONECT 66 30 MASTER 0 0 0 0 0 0 0 0 66 0 134 0 END SMILES for NP0027947 (lupulone E)[H]OC1=C(C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)[C@@]2(C(O[C@@]([H])(C2([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])=C1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] INCHI for NP0027947 (lupulone E)InChI=1S/C25H36O5/c1-14(2)9-10-17-21(27)19(20(26)16(5)6)22(28)25(12-11-15(3)4)13-18(24(7,8)29)30-23(17)25/h9,11,16,18,27,29H,10,12-13H2,1-8H3/t18-,25+/m0/s1 3D Structure for NP0027947 (lupulone E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C25H36O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 416.5580 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 416.25627 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3aS)-6-hydroxy-2-(2-hydroxypropan-2-yl)-3a,7-bis(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)-2,3,3a,4-tetrahydro-1-benzofuran-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3aS)-6-hydroxy-2-(2-hydroxypropan-2-yl)-3a,7-bis(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C(C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)[C@@]2(C(O[C@@]([H])(C2([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])=C1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C25H36O5/c1-14(2)9-10-17-21(27)19(20(26)16(5)6)22(28)25(12-11-15(3)4)13-18(24(7,8)29)30-23(17)25/h9,11,16,18,27,29H,10,12-13H2,1-8H3/t18-,25+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AVOJMEPPTDIWFH-AVRWGWEMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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