Showing NP-Card for thorectidaeolide C (NP0043590)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:57:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043590 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | thorectidaeolide C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | thorectidaeolide C is found in Hyrtios communis. It was first documented in 2013 (Li, J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043590 (thorectidaeolide C)Mrv1652306212102573D 67 68 0 0 0 0 999 V2000 2.0133 -0.8418 3.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3691 0.1354 4.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0378 0.3986 4.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9703 -0.3419 3.8051 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1002 0.2682 2.3979 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1121 -0.4553 1.4764 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5268 -0.4352 2.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7435 -1.8279 1.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1946 0.0962 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5723 1.1747 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 1.6632 -1.8588 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5375 1.3430 -2.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 2.1094 -2.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6255 0.4131 -3.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 -0.1299 -4.5555 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8182 -1.5914 -4.2049 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2522 -1.7811 -2.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4618 -2.0758 -1.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3077 -2.0462 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9006 -2.2063 0.5677 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 -1.8094 -0.9285 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6515 -1.6380 -2.3363 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1366 -0.3535 -2.6504 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5429 1.4163 5.6971 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5793 2.3659 5.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 0.6446 6.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5662 2.3248 6.2929 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7931 1.5368 6.7163 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3873 0.8052 5.5222 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5454 -1.6186 4.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -1.3493 3.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 -0.3199 3.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6964 -1.4012 3.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9441 -0.3511 4.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3815 1.3241 2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1101 0.2456 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8601 0.5858 2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5854 -1.0265 2.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2528 -0.8933 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7738 -1.8640 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8502 -0.4722 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9045 1.7669 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6562 1.2317 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9128 2.7473 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 2.0422 -3.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4828 3.1744 -2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 1.7470 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 -0.0726 -3.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1557 -0.0842 -5.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 0.4784 -4.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 -2.2161 -4.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6016 -1.9598 -4.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 -2.2244 -1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3006 -2.4016 -2.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0658 -0.3574 -2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 1.8336 4.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9301 3.1083 5.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 2.9140 4.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1260 0.1101 6.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5622 1.3268 7.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5692 -0.0974 7.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 2.8859 7.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 3.0753 5.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5437 2.2123 7.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5357 0.8211 7.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 1.5142 4.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0985 0.0607 5.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 14 15 1 0 0 0 0 27 28 1 0 0 0 0 15 16 1 0 0 0 0 4 5 1 0 0 0 0 24 25 1 0 0 0 0 27 24 1 0 0 0 0 24 26 1 0 0 0 0 5 6 1 0 0 0 0 2 1 1 0 0 0 0 28 29 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 12 13 1 0 0 0 0 29 2 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 9 10 2 0 0 0 0 2 3 2 0 0 0 0 10 11 1 0 0 0 0 3 24 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 17 1 0 0 0 0 11 12 1 0 0 0 0 19 20 2 0 0 0 0 22 23 1 0 0 0 0 12 14 2 0 0 0 0 6 8 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 18 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 8 40 1 0 0 0 0 M END 3D MOL for NP0043590 (thorectidaeolide C)RDKit 3D 67 68 0 0 0 0 0 0 0 0999 V2000 2.0133 -0.8418 3.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3691 0.1354 4.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0378 0.3986 4.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9703 -0.3419 3.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 0.2682 2.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1121 -0.4553 1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5268 -0.4352 2.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7435 -1.8279 1.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1946 0.0962 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5723 1.1747 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 1.6632 -1.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 1.3430 -2.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 2.1094 -2.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6255 0.4131 -3.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 -0.1299 -4.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 -1.5914 -4.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 -1.7811 -2.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4618 -2.0758 -1.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3077 -2.0462 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9006 -2.2063 0.5677 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 -1.8094 -0.9285 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6515 -1.6380 -2.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1366 -0.3535 -2.6504 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5429 1.4163 5.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 2.3659 5.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 0.6446 6.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5662 2.3248 6.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7931 1.5368 6.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3873 0.8052 5.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5454 -1.6186 4.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -1.3493 3.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 -0.3199 3.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6964 -1.4012 3.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9441 -0.3511 4.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3815 1.3241 2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1101 0.2456 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8601 0.5858 2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5854 -1.0265 2.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2528 -0.8933 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7738 -1.8640 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8502 -0.4722 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9045 1.7669 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6562 1.2317 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9128 2.7473 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 2.0422 -3.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4828 3.1744 -2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 1.7470 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 -0.0726 -3.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1557 -0.0842 -5.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 0.4784 -4.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 -2.2161 -4.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6016 -1.9598 -4.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 -2.2244 -1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3006 -2.4016 -2.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0658 -0.3574 -2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 1.8336 4.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9301 3.1083 5.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 2.9140 4.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1260 0.1101 6.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5622 1.3268 7.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5692 -0.0974 7.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 2.8859 7.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 3.0753 5.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5437 2.2123 7.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5357 0.8211 7.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 1.5142 4.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0985 0.0607 5.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 14 15 1 0 27 28 1 0 15 16 1 0 4 5 1 0 24 25 1 0 27 24 1 0 24 26 1 0 5 6 1 0 2 1 1 0 28 29 1 0 6 7 1 0 6 9 1 0 12 13 1 0 29 2 1 0 16 17 1 0 17 18 2 0 9 10 2 0 2 3 2 0 10 11 1 0 3 24 1 0 18 19 1 0 19 21 1 0 21 22 1 0 22 17 1 0 11 12 1 0 19 20 2 0 22 23 1 0 12 14 2 0 6 8 1 0 27 62 1 0 27 63 1 0 28 64 1 0 28 65 1 0 29 66 1 0 29 67 1 0 4 33 1 0 4 34 1 0 5 35 1 0 5 36 1 0 9 41 1 0 10 42 1 0 11 43 1 0 11 44 1 0 14 48 1 0 15 49 1 0 15 50 1 0 16 51 1 0 16 52 1 0 25 56 1 0 25 57 1 0 25 58 1 0 26 59 1 0 26 60 1 0 26 61 1 0 1 30 1 0 1 31 1 0 1 32 1 0 7 37 1 0 7 38 1 0 7 39 1 0 13 45 1 0 13 46 1 0 13 47 1 0 18 53 1 0 22 54 1 0 23 55 1 0 8 40 1 0 M END 3D SDF for NP0043590 (thorectidaeolide C)Mrv1652306212102573D 67 68 0 0 0 0 999 V2000 2.0133 -0.8418 3.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3691 0.1354 4.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0378 0.3986 4.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9703 -0.3419 3.8051 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1002 0.2682 2.3979 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1121 -0.4553 1.4764 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5268 -0.4352 2.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7435 -1.8279 1.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1946 0.0962 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5723 1.1747 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 1.6632 -1.8588 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5375 1.3430 -2.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 2.1094 -2.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6255 0.4131 -3.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 -0.1299 -4.5555 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8182 -1.5914 -4.2049 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2522 -1.7811 -2.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4618 -2.0758 -1.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3077 -2.0462 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9006 -2.2063 0.5677 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 -1.8094 -0.9285 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6515 -1.6380 -2.3363 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1366 -0.3535 -2.6504 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5429 1.4163 5.6971 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5793 2.3659 5.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 0.6446 6.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5662 2.3248 6.2929 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7931 1.5368 6.7163 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3873 0.8052 5.5222 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5454 -1.6186 4.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -1.3493 3.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 -0.3199 3.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6964 -1.4012 3.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9441 -0.3511 4.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3815 1.3241 2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1101 0.2456 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8601 0.5858 2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5854 -1.0265 2.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2528 -0.8933 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7738 -1.8640 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8502 -0.4722 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9045 1.7669 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6562 1.2317 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9128 2.7473 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 2.0422 -3.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4828 3.1744 -2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 1.7470 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 -0.0726 -3.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1557 -0.0842 -5.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 0.4784 -4.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 -2.2161 -4.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6016 -1.9598 -4.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 -2.2244 -1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3006 -2.4016 -2.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0658 -0.3574 -2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 1.8336 4.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9301 3.1083 5.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 2.9140 4.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1260 0.1101 6.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5622 1.3268 7.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5692 -0.0974 7.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 2.8859 7.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 3.0753 5.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5437 2.2123 7.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5357 0.8211 7.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 1.5142 4.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0985 0.0607 5.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 14 15 1 0 0 0 0 27 28 1 0 0 0 0 15 16 1 0 0 0 0 4 5 1 0 0 0 0 24 25 1 0 0 0 0 27 24 1 0 0 0 0 24 26 1 0 0 0 0 5 6 1 0 0 0 0 2 1 1 0 0 0 0 28 29 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 12 13 1 0 0 0 0 29 2 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 9 10 2 0 0 0 0 2 3 2 0 0 0 0 10 11 1 0 0 0 0 3 24 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 17 1 0 0 0 0 11 12 1 0 0 0 0 19 20 2 0 0 0 0 22 23 1 0 0 0 0 12 14 2 0 0 0 0 6 8 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 18 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 8 40 1 0 0 0 0 M END > <DATABASE_ID> NP0043590 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])OC(=O)C([H])=C1C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C25H38O4/c1-18(9-6-12-20-17-22(26)29-23(20)27)10-7-15-25(5,28)16-13-21-19(2)11-8-14-24(21,3)4/h7,9,15,17,23,27-28H,6,8,10-14,16H2,1-5H3/b15-7+,18-9+/t23-,25+/m0/s1 > <INCHI_KEY> GSUNQYAOGZKXEY-ULDXMYTKSA-N > <FORMULA> C25H38O4 > <MOLECULAR_WEIGHT> 402.575 > <EXACT_MASS> 402.277009704 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 67 > <JCHEM_AVERAGE_POLARIZABILITY> 46.393420190072405 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (5S)-5-hydroxy-4-[(3E,6E,8S)-8-hydroxy-4,8-dimethyl-10-(2,6,6-trimethylcyclohex-1-en-1-yl)deca-3,6-dien-1-yl]-2,5-dihydrofuran-2-one > <ALOGPS_LOGP> 5.20 > <JCHEM_LOGP> 5.457138988666667 > <ALOGPS_LOGS> -5.08 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.790168777678721 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.2447077457091105 > <JCHEM_PKA_STRONGEST_BASIC> -1.1998177459673847 > <JCHEM_POLAR_SURFACE_AREA> 66.76 > <JCHEM_REFRACTIVITY> 120.54429999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.35e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (5S)-5-hydroxy-4-[(3E,6E,8S)-8-hydroxy-4,8-dimethyl-10-(2,6,6-trimethylcyclohex-1-en-1-yl)deca-3,6-dien-1-yl]-5H-furan-2-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043590 (thorectidaeolide C)RDKit 3D 67 68 0 0 0 0 0 0 0 0999 V2000 2.0133 -0.8418 3.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3691 0.1354 4.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0378 0.3986 4.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9703 -0.3419 3.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 0.2682 2.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1121 -0.4553 1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5268 -0.4352 2.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7435 -1.8279 1.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1946 0.0962 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5723 1.1747 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 1.6632 -1.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 1.3430 -2.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 2.1094 -2.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6255 0.4131 -3.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 -0.1299 -4.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 -1.5914 -4.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 -1.7811 -2.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4618 -2.0758 -1.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3077 -2.0462 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9006 -2.2063 0.5677 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 -1.8094 -0.9285 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6515 -1.6380 -2.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1366 -0.3535 -2.6504 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5429 1.4163 5.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 2.3659 5.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 0.6446 6.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5662 2.3248 6.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7931 1.5368 6.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3873 0.8052 5.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5454 -1.6186 4.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -1.3493 3.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 -0.3199 3.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6964 -1.4012 3.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9441 -0.3511 4.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3815 1.3241 2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1101 0.2456 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8601 0.5858 2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5854 -1.0265 2.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2528 -0.8933 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7738 -1.8640 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8502 -0.4722 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9045 1.7669 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6562 1.2317 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9128 2.7473 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 2.0422 -3.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4828 3.1744 -2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 1.7470 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 -0.0726 -3.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1557 -0.0842 -5.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 0.4784 -4.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 -2.2161 -4.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6016 -1.9598 -4.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 -2.2244 -1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3006 -2.4016 -2.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0658 -0.3574 -2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 1.8336 4.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9301 3.1083 5.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 2.9140 4.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1260 0.1101 6.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5622 1.3268 7.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5692 -0.0974 7.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 2.8859 7.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 3.0753 5.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5437 2.2123 7.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5357 0.8211 7.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 1.5142 4.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0985 0.0607 5.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 14 15 1 0 27 28 1 0 15 16 1 0 4 5 1 0 24 25 1 0 27 24 1 0 24 26 1 0 5 6 1 0 2 1 1 0 28 29 1 0 6 7 1 0 6 9 1 0 12 13 1 0 29 2 1 0 16 17 1 0 17 18 2 0 9 10 2 0 2 3 2 0 10 11 1 0 3 24 1 0 18 19 1 0 19 21 1 0 21 22 1 0 22 17 1 0 11 12 1 0 19 20 2 0 22 23 1 0 12 14 2 0 6 8 1 0 27 62 1 0 27 63 1 0 28 64 1 0 28 65 1 0 29 66 1 0 29 67 1 0 4 33 1 0 4 34 1 0 5 35 1 0 5 36 1 0 9 41 1 0 10 42 1 0 11 43 1 0 11 44 1 0 14 48 1 0 15 49 1 0 15 50 1 0 16 51 1 0 16 52 1 0 25 56 1 0 25 57 1 0 25 58 1 0 26 59 1 0 26 60 1 0 26 61 1 0 1 30 1 0 1 31 1 0 1 32 1 0 7 37 1 0 7 38 1 0 7 39 1 0 13 45 1 0 13 46 1 0 13 47 1 0 18 53 1 0 22 54 1 0 23 55 1 0 8 40 1 0 M END PDB for NP0043590 (thorectidaeolide C)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 2.013 -0.842 3.668 0.00 0.00 C+0 HETATM 2 C UNK 0 1.369 0.135 4.623 0.00 0.00 C+0 HETATM 3 C UNK 0 0.038 0.399 4.685 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.970 -0.342 3.805 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.100 0.268 2.398 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.112 -0.455 1.476 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.527 -0.435 2.072 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.744 -1.828 1.336 0.00 0.00 O+0 HETATM 9 C UNK 0 -2.195 0.096 0.065 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.572 1.175 -0.444 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.746 1.663 -1.859 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.538 1.343 -2.718 0.00 0.00 C+0 HETATM 13 C UNK 0 0.713 2.109 -2.374 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.626 0.413 -3.692 0.00 0.00 C+0 HETATM 15 C UNK 0 0.486 -0.130 -4.556 0.00 0.00 C+0 HETATM 16 C UNK 0 0.818 -1.591 -4.205 0.00 0.00 C+0 HETATM 17 C UNK 0 1.252 -1.781 -2.786 0.00 0.00 C+0 HETATM 18 C UNK 0 0.462 -2.076 -1.755 0.00 0.00 C+0 HETATM 19 C UNK 0 1.308 -2.046 -0.570 0.00 0.00 C+0 HETATM 20 O UNK 0 0.901 -2.206 0.568 0.00 0.00 O+0 HETATM 21 O UNK 0 2.596 -1.809 -0.929 0.00 0.00 O+0 HETATM 22 C UNK 0 2.652 -1.638 -2.336 0.00 0.00 C+0 HETATM 23 O UNK 0 3.137 -0.354 -2.650 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.543 1.416 5.697 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.579 2.366 5.057 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.235 0.645 6.843 0.00 0.00 C+0 HETATM 27 C UNK 0 0.566 2.325 6.293 0.00 0.00 C+0 HETATM 28 C UNK 0 1.793 1.537 6.716 0.00 0.00 C+0 HETATM 29 C UNK 0 2.387 0.805 5.522 0.00 0.00 C+0 HETATM 30 H UNK 0 2.545 -1.619 4.228 0.00 0.00 H+0 HETATM 31 H UNK 0 1.309 -1.349 3.010 0.00 0.00 H+0 HETATM 32 H UNK 0 2.735 -0.320 3.030 0.00 0.00 H+0 HETATM 33 H UNK 0 -0.696 -1.401 3.736 0.00 0.00 H+0 HETATM 34 H UNK 0 -1.944 -0.351 4.302 0.00 0.00 H+0 HETATM 35 H UNK 0 -1.381 1.324 2.482 0.00 0.00 H+0 HETATM 36 H UNK 0 -0.110 0.246 1.924 0.00 0.00 H+0 HETATM 37 H UNK 0 -3.860 0.586 2.287 0.00 0.00 H+0 HETATM 38 H UNK 0 -3.585 -1.026 2.992 0.00 0.00 H+0 HETATM 39 H UNK 0 -4.253 -0.893 1.388 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.774 -1.864 1.190 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.850 -0.472 -0.595 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.905 1.767 0.176 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.656 1.232 -2.294 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.913 2.747 -1.847 0.00 0.00 H+0 HETATM 45 H UNK 0 1.488 2.042 -3.141 0.00 0.00 H+0 HETATM 46 H UNK 0 0.483 3.174 -2.261 0.00 0.00 H+0 HETATM 47 H UNK 0 1.139 1.747 -1.433 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.588 -0.073 -3.854 0.00 0.00 H+0 HETATM 49 H UNK 0 0.156 -0.084 -5.601 0.00 0.00 H+0 HETATM 50 H UNK 0 1.392 0.478 -4.503 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.064 -2.216 -4.402 0.00 0.00 H+0 HETATM 52 H UNK 0 1.602 -1.960 -4.878 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.603 -2.224 -1.726 0.00 0.00 H+0 HETATM 54 H UNK 0 3.301 -2.402 -2.778 0.00 0.00 H+0 HETATM 55 H UNK 0 4.066 -0.357 -2.369 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.466 1.834 4.698 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.930 3.108 5.784 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.147 2.914 4.212 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.126 0.110 6.495 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.562 1.327 7.637 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.569 -0.097 7.297 0.00 0.00 H+0 HETATM 62 H UNK 0 0.181 2.886 7.154 0.00 0.00 H+0 HETATM 63 H UNK 0 0.874 3.075 5.551 0.00 0.00 H+0 HETATM 64 H UNK 0 2.544 2.212 7.143 0.00 0.00 H+0 HETATM 65 H UNK 0 1.536 0.821 7.505 0.00 0.00 H+0 HETATM 66 H UNK 0 2.964 1.514 4.914 0.00 0.00 H+0 HETATM 67 H UNK 0 3.099 0.061 5.901 0.00 0.00 H+0 CONECT 1 2 30 31 32 CONECT 2 1 29 3 CONECT 3 4 2 24 CONECT 4 3 5 33 34 CONECT 5 4 6 35 36 CONECT 6 5 7 9 8 CONECT 7 6 37 38 39 CONECT 8 6 40 CONECT 9 6 10 41 CONECT 10 9 11 42 CONECT 11 10 12 43 44 CONECT 12 13 11 14 CONECT 13 12 45 46 47 CONECT 14 15 12 48 CONECT 15 14 16 49 50 CONECT 16 15 17 51 52 CONECT 17 16 18 22 CONECT 18 17 19 53 CONECT 19 18 21 20 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 17 23 54 CONECT 23 22 55 CONECT 24 25 27 26 3 CONECT 25 24 56 57 58 CONECT 26 24 59 60 61 CONECT 27 28 24 62 63 CONECT 28 27 29 64 65 CONECT 29 28 2 66 67 CONECT 30 1 CONECT 31 1 CONECT 32 1 CONECT 33 4 CONECT 34 4 CONECT 35 5 CONECT 36 5 CONECT 37 7 CONECT 38 7 CONECT 39 7 CONECT 40 8 CONECT 41 9 CONECT 42 10 CONECT 43 11 CONECT 44 11 CONECT 45 13 CONECT 46 13 CONECT 47 13 CONECT 48 14 CONECT 49 15 CONECT 50 15 CONECT 51 16 CONECT 52 16 CONECT 53 18 CONECT 54 22 CONECT 55 23 CONECT 56 25 CONECT 57 25 CONECT 58 25 CONECT 59 26 CONECT 60 26 CONECT 61 26 CONECT 62 27 CONECT 63 27 CONECT 64 28 CONECT 65 28 CONECT 66 29 CONECT 67 29 MASTER 0 0 0 0 0 0 0 0 67 0 136 0 END SMILES for NP0043590 (thorectidaeolide C)[H]O[C@@]1([H])OC(=O)C([H])=C1C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] INCHI for NP0043590 (thorectidaeolide C)InChI=1S/C25H38O4/c1-18(9-6-12-20-17-22(26)29-23(20)27)10-7-15-25(5,28)16-13-21-19(2)11-8-14-24(21,3)4/h7,9,15,17,23,27-28H,6,8,10-14,16H2,1-5H3/b15-7+,18-9+/t23-,25+/m0/s1 3D Structure for NP0043590 (thorectidaeolide C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C25H38O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 402.5750 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 402.27701 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (5S)-5-hydroxy-4-[(3E,6E,8S)-8-hydroxy-4,8-dimethyl-10-(2,6,6-trimethylcyclohex-1-en-1-yl)deca-3,6-dien-1-yl]-2,5-dihydrofuran-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (5S)-5-hydroxy-4-[(3E,6E,8S)-8-hydroxy-4,8-dimethyl-10-(2,6,6-trimethylcyclohex-1-en-1-yl)deca-3,6-dien-1-yl]-5H-furan-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])OC(=O)C([H])=C1C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C25H38O4/c1-18(9-6-12-20-17-22(26)29-23(20)27)10-7-15-25(5,28)16-13-21-19(2)11-8-14-24(21,3)4/h7,9,15,17,23,27-28H,6,8,10-14,16H2,1-5H3/b15-7+,18-9+/t23-,25+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GSUNQYAOGZKXEY-ULDXMYTKSA-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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