Showing NP-Card for Lucialdehyde C (NP0024247)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 16:41:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:48:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0024247 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Lucialdehyde C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Lucialdehyde C is also known as lucidal. Lucialdehyde C is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Lucialdehyde C is found in Ganoderma lucidum. It was first documented in 2002 (PMID: 12045343). Based on a literature review very few articles have been published on Lucialdehyde C (PMID: 29490285). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0024247 (Lucialdehyde C)Mrv1652306192118413D 79 82 0 0 0 0 999 V2000 5.8154 -2.5985 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0836 -3.3133 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4821 -3.7956 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3555 -3.6437 0.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2136 -3.5504 -1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7531 -3.1846 -1.5735 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5056 -1.9919 -2.5037 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0206 -1.5604 -2.6473 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2200 -2.6825 -3.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 -1.0898 -1.3034 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2230 0.0467 -0.6426 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2352 0.9790 0.0820 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0934 0.2012 0.1311 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0113 -0.7604 1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4171 0.9358 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5696 0.4401 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5613 -0.8464 -1.0525 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1998 -1.5177 -1.3241 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0510 -0.5043 -1.2832 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2219 0.4909 -2.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9393 1.1598 -0.0665 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0904 2.0285 -1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1156 0.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4549 0.7883 0.3491 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3971 1.5178 1.6862 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6742 2.0944 1.9496 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2847 2.6034 1.7487 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6960 3.8713 0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1607 3.0441 3.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 1.9699 1.2767 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7385 2.9415 1.2891 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4334 2.2039 1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4023 2.6603 1.5994 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 -1.7876 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9001 -3.2917 1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8221 -2.1450 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6921 -4.3067 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5529 -4.0706 -2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3826 -2.9755 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1978 -4.0619 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1029 -1.1375 -2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8923 -2.2324 -3.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0287 -0.7126 -3.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 -2.2998 -3.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.1344 -4.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 -3.4750 -2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 -1.9577 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9439 -0.3771 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7898 0.6294 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 1.9170 -0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6227 1.2393 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8816 -1.4212 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 -1.3936 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0276 -0.1861 2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 -1.5978 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0112 -0.6208 -2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0358 -2.3175 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2599 -2.0264 -2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 1.1752 -2.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 -0.0501 -3.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 1.1138 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2948 2.7746 -1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0426 2.5534 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0466 1.4128 -2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8974 -0.6211 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2322 -0.3730 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2236 0.0062 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7924 1.4622 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2149 0.7761 2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3271 1.3738 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8758 4.5920 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5225 4.3898 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0476 3.6563 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1293 3.3566 3.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4809 3.8935 3.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7918 2.2252 3.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6932 1.2185 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 3.7106 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 3.4489 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 25 27 1 0 0 0 0 27 30 1 0 0 0 0 21 23 1 0 0 0 0 25 26 1 0 0 0 0 15 13 1 0 0 0 0 21 22 1 6 0 0 0 19 18 1 0 0 0 0 27 28 1 6 0 0 0 18 17 1 0 0 0 0 19 20 1 6 0 0 0 21 30 1 0 0 0 0 10 8 1 0 0 0 0 11 10 1 0 0 0 0 8 7 1 0 0 0 0 10 19 1 0 0 0 0 7 6 1 0 0 0 0 16 15 2 0 0 0 0 6 5 1 0 0 0 0 19 13 1 0 0 0 0 5 2 2 0 0 0 0 21 16 1 0 0 0 0 2 3 1 0 0 0 0 30 31 1 0 0 0 0 2 1 1 0 0 0 0 31 32 1 0 0 0 0 27 29 1 0 0 0 0 32 15 1 0 0 0 0 8 9 1 0 0 0 0 24 25 1 0 0 0 0 13 14 1 1 0 0 0 5 38 1 0 0 0 0 13 12 1 0 0 0 0 3 4 2 0 0 0 0 12 11 1 0 0 0 0 3 37 1 0 0 0 0 16 17 1 0 0 0 0 30 77 1 1 0 0 0 24 23 1 0 0 0 0 32 33 2 0 0 0 0 26 70 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 10 47 1 1 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 1 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 8 43 1 6 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 M END 3D MOL for NP0024247 (Lucialdehyde C)RDKit 3D 79 82 0 0 0 0 0 0 0 0999 V2000 5.8154 -2.5985 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0836 -3.3133 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4821 -3.7956 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3555 -3.6437 0.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2136 -3.5504 -1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7531 -3.1846 -1.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5056 -1.9919 -2.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0206 -1.5604 -2.6473 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2200 -2.6825 -3.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 -1.0898 -1.3034 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2230 0.0467 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.9790 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0934 0.2012 0.1311 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0113 -0.7604 1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4171 0.9358 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5696 0.4401 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5613 -0.8464 -1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1998 -1.5177 -1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 -0.5043 -1.2832 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2219 0.4909 -2.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9393 1.1598 -0.0665 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0904 2.0285 -1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1156 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4549 0.7883 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3971 1.5178 1.6862 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6742 2.0944 1.9496 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2847 2.6034 1.7487 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6960 3.8713 0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1607 3.0441 3.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 1.9699 1.2767 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7385 2.9415 1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 2.2039 1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4023 2.6603 1.5994 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 -1.7876 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9001 -3.2917 1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8221 -2.1450 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6921 -4.3067 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5529 -4.0706 -2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3826 -2.9755 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1978 -4.0619 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1029 -1.1375 -2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8923 -2.2324 -3.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0287 -0.7126 -3.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 -2.2998 -3.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.1344 -4.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 -3.4750 -2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 -1.9577 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9439 -0.3771 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7898 0.6294 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 1.9170 -0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6227 1.2393 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8816 -1.4212 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 -1.3936 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0276 -0.1861 2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 -1.5978 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0112 -0.6208 -2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0358 -2.3175 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2599 -2.0264 -2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 1.1752 -2.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 -0.0501 -3.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 1.1138 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2948 2.7746 -1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0426 2.5534 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0466 1.4128 -2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8974 -0.6211 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2322 -0.3730 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2236 0.0062 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7924 1.4622 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2149 0.7761 2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3271 1.3738 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8758 4.5920 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5225 4.3898 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0476 3.6563 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1293 3.3566 3.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4809 3.8935 3.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7918 2.2252 3.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6932 1.2185 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 3.7106 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 3.4489 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 25 27 1 0 27 30 1 0 21 23 1 0 25 26 1 0 15 13 1 0 21 22 1 6 19 18 1 0 27 28 1 6 18 17 1 0 19 20 1 6 21 30 1 0 10 8 1 0 11 10 1 0 8 7 1 0 10 19 1 0 7 6 1 0 16 15 2 0 6 5 1 0 19 13 1 0 5 2 2 0 21 16 1 0 2 3 1 0 30 31 1 0 2 1 1 0 31 32 1 0 27 29 1 0 32 15 1 0 8 9 1 0 24 25 1 0 13 14 1 1 5 38 1 0 13 12 1 0 3 4 2 0 12 11 1 0 3 37 1 0 16 17 1 0 30 77 1 1 24 23 1 0 32 33 2 0 26 70 1 0 12 50 1 0 12 51 1 0 11 48 1 0 11 49 1 0 10 47 1 1 18 57 1 0 18 58 1 0 17 55 1 0 17 56 1 0 31 78 1 0 31 79 1 0 24 67 1 0 24 68 1 0 25 69 1 1 23 65 1 0 23 66 1 0 22 62 1 0 22 63 1 0 22 64 1 0 28 71 1 0 28 72 1 0 28 73 1 0 20 59 1 0 20 60 1 0 20 61 1 0 8 43 1 6 7 41 1 0 7 42 1 0 6 39 1 0 6 40 1 0 1 34 1 0 1 35 1 0 1 36 1 0 29 74 1 0 29 75 1 0 29 76 1 0 9 44 1 0 9 45 1 0 9 46 1 0 14 52 1 0 14 53 1 0 14 54 1 0 M END 3D SDF for NP0024247 (Lucialdehyde C)Mrv1652306192118413D 79 82 0 0 0 0 999 V2000 5.8154 -2.5985 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0836 -3.3133 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4821 -3.7956 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3555 -3.6437 0.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2136 -3.5504 -1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7531 -3.1846 -1.5735 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5056 -1.9919 -2.5037 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0206 -1.5604 -2.6473 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2200 -2.6825 -3.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 -1.0898 -1.3034 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2230 0.0467 -0.6426 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2352 0.9790 0.0820 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0934 0.2012 0.1311 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0113 -0.7604 1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4171 0.9358 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5696 0.4401 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5613 -0.8464 -1.0525 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1998 -1.5177 -1.3241 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0510 -0.5043 -1.2832 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2219 0.4909 -2.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9393 1.1598 -0.0665 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0904 2.0285 -1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1156 0.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4549 0.7883 0.3491 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3971 1.5178 1.6862 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6742 2.0944 1.9496 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2847 2.6034 1.7487 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6960 3.8713 0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1607 3.0441 3.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 1.9699 1.2767 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7385 2.9415 1.2891 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4334 2.2039 1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4023 2.6603 1.5994 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 -1.7876 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9001 -3.2917 1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8221 -2.1450 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6921 -4.3067 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5529 -4.0706 -2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3826 -2.9755 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1978 -4.0619 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1029 -1.1375 -2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8923 -2.2324 -3.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0287 -0.7126 -3.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 -2.2998 -3.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.1344 -4.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 -3.4750 -2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 -1.9577 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9439 -0.3771 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7898 0.6294 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 1.9170 -0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6227 1.2393 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8816 -1.4212 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 -1.3936 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0276 -0.1861 2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 -1.5978 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0112 -0.6208 -2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0358 -2.3175 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2599 -2.0264 -2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 1.1752 -2.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 -0.0501 -3.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 1.1138 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2948 2.7746 -1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0426 2.5534 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0466 1.4128 -2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8974 -0.6211 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2322 -0.3730 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2236 0.0062 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7924 1.4622 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2149 0.7761 2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3271 1.3738 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8758 4.5920 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5225 4.3898 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0476 3.6563 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1293 3.3566 3.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4809 3.8935 3.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7918 2.2252 3.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6932 1.2185 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 3.7106 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 3.4489 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 25 27 1 0 0 0 0 27 30 1 0 0 0 0 21 23 1 0 0 0 0 25 26 1 0 0 0 0 15 13 1 0 0 0 0 21 22 1 6 0 0 0 19 18 1 0 0 0 0 27 28 1 6 0 0 0 18 17 1 0 0 0 0 19 20 1 6 0 0 0 21 30 1 0 0 0 0 10 8 1 0 0 0 0 11 10 1 0 0 0 0 8 7 1 0 0 0 0 10 19 1 0 0 0 0 7 6 1 0 0 0 0 16 15 2 0 0 0 0 6 5 1 0 0 0 0 19 13 1 0 0 0 0 5 2 2 0 0 0 0 21 16 1 0 0 0 0 2 3 1 0 0 0 0 30 31 1 0 0 0 0 2 1 1 0 0 0 0 31 32 1 0 0 0 0 27 29 1 0 0 0 0 32 15 1 0 0 0 0 8 9 1 0 0 0 0 24 25 1 0 0 0 0 13 14 1 1 0 0 0 5 38 1 0 0 0 0 13 12 1 0 0 0 0 3 4 2 0 0 0 0 12 11 1 0 0 0 0 3 37 1 0 0 0 0 16 17 1 0 0 0 0 30 77 1 1 0 0 0 24 23 1 0 0 0 0 32 33 2 0 0 0 0 26 70 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 10 47 1 1 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 1 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 8 43 1 6 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 M END > <DATABASE_ID> NP0024247 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C(=O)C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C([H])=O)C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,18,20-21,24-25,33H,8,10-17H2,1-7H3/b19-9+/t20-,21-,24+,25+,28-,29-,30+/m1/s1 > <INCHI_KEY> PIOYBULRRJNPSG-GPEQXWBKSA-N > <FORMULA> C30H46O3 > <MOLECULAR_WEIGHT> 454.695 > <EXACT_MASS> 454.344695341 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 55.369905531812556 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E,6R)-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enal > <ALOGPS_LOGP> 6.16 > <JCHEM_LOGP> 6.072465506333334 > <ALOGPS_LOGS> -5.41 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.703576390394804 > <JCHEM_PKA_STRONGEST_ACIDIC> 19.618725644141033 > <JCHEM_PKA_STRONGEST_BASIC> -0.7783655114238145 > <JCHEM_POLAR_SURFACE_AREA> 54.370000000000005 > <JCHEM_REFRACTIVITY> 136.02969999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.77e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,6R)-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enal > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0024247 (Lucialdehyde C)RDKit 3D 79 82 0 0 0 0 0 0 0 0999 V2000 5.8154 -2.5985 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0836 -3.3133 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4821 -3.7956 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3555 -3.6437 0.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2136 -3.5504 -1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7531 -3.1846 -1.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5056 -1.9919 -2.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0206 -1.5604 -2.6473 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2200 -2.6825 -3.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 -1.0898 -1.3034 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2230 0.0467 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.9790 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0934 0.2012 0.1311 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0113 -0.7604 1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4171 0.9358 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5696 0.4401 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5613 -0.8464 -1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1998 -1.5177 -1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 -0.5043 -1.2832 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2219 0.4909 -2.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9393 1.1598 -0.0665 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0904 2.0285 -1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1156 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4549 0.7883 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3971 1.5178 1.6862 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6742 2.0944 1.9496 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2847 2.6034 1.7487 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6960 3.8713 0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1607 3.0441 3.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 1.9699 1.2767 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7385 2.9415 1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 2.2039 1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4023 2.6603 1.5994 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 -1.7876 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9001 -3.2917 1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8221 -2.1450 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6921 -4.3067 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5529 -4.0706 -2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3826 -2.9755 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1978 -4.0619 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1029 -1.1375 -2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8923 -2.2324 -3.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0287 -0.7126 -3.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 -2.2998 -3.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.1344 -4.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 -3.4750 -2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 -1.9577 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9439 -0.3771 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7898 0.6294 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 1.9170 -0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6227 1.2393 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8816 -1.4212 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 -1.3936 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0276 -0.1861 2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 -1.5978 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0112 -0.6208 -2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0358 -2.3175 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2599 -2.0264 -2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 1.1752 -2.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 -0.0501 -3.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 1.1138 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2948 2.7746 -1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0426 2.5534 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0466 1.4128 -2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8974 -0.6211 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2322 -0.3730 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2236 0.0062 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7924 1.4622 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2149 0.7761 2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3271 1.3738 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8758 4.5920 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5225 4.3898 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0476 3.6563 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1293 3.3566 3.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4809 3.8935 3.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7918 2.2252 3.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6932 1.2185 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 3.7106 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 3.4489 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 25 27 1 0 27 30 1 0 21 23 1 0 25 26 1 0 15 13 1 0 21 22 1 6 19 18 1 0 27 28 1 6 18 17 1 0 19 20 1 6 21 30 1 0 10 8 1 0 11 10 1 0 8 7 1 0 10 19 1 0 7 6 1 0 16 15 2 0 6 5 1 0 19 13 1 0 5 2 2 0 21 16 1 0 2 3 1 0 30 31 1 0 2 1 1 0 31 32 1 0 27 29 1 0 32 15 1 0 8 9 1 0 24 25 1 0 13 14 1 1 5 38 1 0 13 12 1 0 3 4 2 0 12 11 1 0 3 37 1 0 16 17 1 0 30 77 1 1 24 23 1 0 32 33 2 0 26 70 1 0 12 50 1 0 12 51 1 0 11 48 1 0 11 49 1 0 10 47 1 1 18 57 1 0 18 58 1 0 17 55 1 0 17 56 1 0 31 78 1 0 31 79 1 0 24 67 1 0 24 68 1 0 25 69 1 1 23 65 1 0 23 66 1 0 22 62 1 0 22 63 1 0 22 64 1 0 28 71 1 0 28 72 1 0 28 73 1 0 20 59 1 0 20 60 1 0 20 61 1 0 8 43 1 6 7 41 1 0 7 42 1 0 6 39 1 0 6 40 1 0 1 34 1 0 1 35 1 0 1 36 1 0 29 74 1 0 29 75 1 0 29 76 1 0 9 44 1 0 9 45 1 0 9 46 1 0 14 52 1 0 14 53 1 0 14 54 1 0 M END PDB for NP0024247 (Lucialdehyde C)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 5.815 -2.599 0.742 0.00 0.00 C+0 HETATM 2 C UNK 0 6.084 -3.313 -0.546 0.00 0.00 C+0 HETATM 3 C UNK 0 7.482 -3.796 -0.736 0.00 0.00 C+0 HETATM 4 O UNK 0 8.355 -3.644 0.109 0.00 0.00 O+0 HETATM 5 C UNK 0 5.214 -3.550 -1.546 0.00 0.00 C+0 HETATM 6 C UNK 0 3.753 -3.185 -1.573 0.00 0.00 C+0 HETATM 7 C UNK 0 3.506 -1.992 -2.504 0.00 0.00 C+0 HETATM 8 C UNK 0 2.021 -1.560 -2.647 0.00 0.00 C+0 HETATM 9 C UNK 0 1.220 -2.683 -3.316 0.00 0.00 C+0 HETATM 10 C UNK 0 1.394 -1.090 -1.303 0.00 0.00 C+0 HETATM 11 C UNK 0 2.223 0.047 -0.643 0.00 0.00 C+0 HETATM 12 C UNK 0 1.235 0.979 0.082 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.093 0.201 0.131 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.011 -0.760 1.357 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.417 0.936 0.307 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.570 0.440 -0.217 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.561 -0.846 -1.052 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.200 -1.518 -1.324 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.051 -0.504 -1.283 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.222 0.491 -2.475 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.939 1.160 -0.067 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.090 2.029 -1.337 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.116 0.150 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.455 0.788 0.349 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.397 1.518 1.686 0.00 0.00 C+0 HETATM 26 O UNK 0 -7.674 2.094 1.950 0.00 0.00 O+0 HETATM 27 C UNK 0 -5.285 2.603 1.749 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.696 3.871 0.970 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.161 3.044 3.235 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.922 1.970 1.277 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.739 2.942 1.289 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.433 2.204 1.109 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.402 2.660 1.599 0.00 0.00 O+0 HETATM 34 H UNK 0 6.537 -1.788 0.887 0.00 0.00 H+0 HETATM 35 H UNK 0 5.900 -3.292 1.585 0.00 0.00 H+0 HETATM 36 H UNK 0 4.822 -2.145 0.780 0.00 0.00 H+0 HETATM 37 H UNK 0 7.692 -4.307 -1.691 0.00 0.00 H+0 HETATM 38 H UNK 0 5.553 -4.071 -2.442 0.00 0.00 H+0 HETATM 39 H UNK 0 3.383 -2.975 -0.567 0.00 0.00 H+0 HETATM 40 H UNK 0 3.198 -4.062 -1.925 0.00 0.00 H+0 HETATM 41 H UNK 0 4.103 -1.137 -2.162 0.00 0.00 H+0 HETATM 42 H UNK 0 3.892 -2.232 -3.504 0.00 0.00 H+0 HETATM 43 H UNK 0 2.029 -0.713 -3.345 0.00 0.00 H+0 HETATM 44 H UNK 0 0.295 -2.300 -3.753 0.00 0.00 H+0 HETATM 45 H UNK 0 1.785 -3.134 -4.138 0.00 0.00 H+0 HETATM 46 H UNK 0 0.964 -3.475 -2.605 0.00 0.00 H+0 HETATM 47 H UNK 0 1.406 -1.958 -0.633 0.00 0.00 H+0 HETATM 48 H UNK 0 2.944 -0.377 0.066 0.00 0.00 H+0 HETATM 49 H UNK 0 2.790 0.629 -1.377 0.00 0.00 H+0 HETATM 50 H UNK 0 1.131 1.917 -0.477 0.00 0.00 H+0 HETATM 51 H UNK 0 1.623 1.239 1.073 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.882 -1.421 1.433 0.00 0.00 H+0 HETATM 53 H UNK 0 0.880 -1.394 1.350 0.00 0.00 H+0 HETATM 54 H UNK 0 0.028 -0.186 2.292 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.202 -1.598 -0.578 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.011 -0.621 -2.027 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.036 -2.317 -0.592 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.260 -2.026 -2.291 0.00 0.00 H+0 HETATM 59 H UNK 0 0.626 1.175 -2.576 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.309 -0.050 -3.423 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.116 1.114 -2.391 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.295 2.775 -1.431 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.043 2.553 -1.388 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.047 1.413 -2.244 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.897 -0.621 0.752 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.232 -0.373 -0.958 0.00 0.00 H+0 HETATM 67 H UNK 0 -7.224 0.006 0.399 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.792 1.462 -0.446 0.00 0.00 H+0 HETATM 69 H UNK 0 -6.215 0.776 2.475 0.00 0.00 H+0 HETATM 70 H UNK 0 -8.327 1.374 1.972 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.876 4.592 0.900 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.523 4.390 1.472 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.048 3.656 -0.039 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.129 3.357 3.642 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.481 3.894 3.355 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.792 2.225 3.863 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.693 1.218 2.054 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.810 3.711 0.515 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.674 3.449 2.257 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 5 3 1 CONECT 3 2 4 37 CONECT 4 3 CONECT 5 6 2 38 CONECT 6 7 5 39 40 CONECT 7 8 6 41 42 CONECT 8 10 7 9 43 CONECT 9 8 44 45 46 CONECT 10 8 11 19 47 CONECT 11 10 12 48 49 CONECT 12 13 11 50 51 CONECT 13 15 19 14 12 CONECT 14 13 52 53 54 CONECT 15 13 16 32 CONECT 16 15 21 17 CONECT 17 18 16 55 56 CONECT 18 19 17 57 58 CONECT 19 18 20 10 13 CONECT 20 19 59 60 61 CONECT 21 23 22 30 16 CONECT 22 21 62 63 64 CONECT 23 21 24 65 66 CONECT 24 25 23 67 68 CONECT 25 27 26 24 69 CONECT 26 25 70 CONECT 27 25 30 28 29 CONECT 28 27 71 72 73 CONECT 29 27 74 75 76 CONECT 30 27 21 31 77 CONECT 31 30 32 78 79 CONECT 32 31 15 33 CONECT 33 32 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 3 CONECT 38 5 CONECT 39 6 CONECT 40 6 CONECT 41 7 CONECT 42 7 CONECT 43 8 CONECT 44 9 CONECT 45 9 CONECT 46 9 CONECT 47 10 CONECT 48 11 CONECT 49 11 CONECT 50 12 CONECT 51 12 CONECT 52 14 CONECT 53 14 CONECT 54 14 CONECT 55 17 CONECT 56 17 CONECT 57 18 CONECT 58 18 CONECT 59 20 CONECT 60 20 CONECT 61 20 CONECT 62 22 CONECT 63 22 CONECT 64 22 CONECT 65 23 CONECT 66 23 CONECT 67 24 CONECT 68 24 CONECT 69 25 CONECT 70 26 CONECT 71 28 CONECT 72 28 CONECT 73 28 CONECT 74 29 CONECT 75 29 CONECT 76 29 CONECT 77 30 CONECT 78 31 CONECT 79 31 MASTER 0 0 0 0 0 0 0 0 79 0 164 0 END SMILES for NP0024247 (Lucialdehyde C)[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C(=O)C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C([H])=O)C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H] INCHI for NP0024247 (Lucialdehyde C)InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,18,20-21,24-25,33H,8,10-17H2,1-7H3/b19-9+/t20-,21-,24+,25+,28-,29-,30+/m1/s1 3D Structure for NP0024247 (Lucialdehyde C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H46O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 454.6950 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 454.34470 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,6R)-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enal | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E,6R)-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enal | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C(=O)C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C([H])=O)C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,18,20-21,24-25,33H,8,10-17H2,1-7H3/b19-9+/t20-,21-,24+,25+,28-,29-,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PIOYBULRRJNPSG-GPEQXWBKSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00033125 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8542161 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10366713 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | 66594 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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