Showing NP-Card for Comnostin D (NP0003228)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:32:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:45:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003228 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Comnostin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Comnostin D is found in Nostoc commune. It was first documented in 2000 (PMID: 10757714). Based on a literature review very few articles have been published on 3-{[(3R,3aR,6R,7R,9aS)-3-(dimethoxymethyl)-3,3a,6,7,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]methyl}-4-hydroxybenzoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003228 (Comnostin D)Mrv1652307012117073D 78 81 0 0 0 0 999 V2000 -6.8260 -0.7976 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5763 -1.3179 -1.2237 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5641 -0.2979 -1.1913 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1558 -0.2240 -2.5218 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6003 0.8895 -3.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4341 -0.7396 -0.3366 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8359 -2.0153 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9175 -1.1083 1.0766 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7639 -0.7324 2.0201 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6908 -0.4664 1.0561 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3719 0.0354 1.5353 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4759 1.1913 2.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2554 -1.0824 2.3272 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7286 -1.1565 2.3627 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3378 -0.9254 0.9966 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9650 -2.1162 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8595 0.4007 0.4177 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3133 1.4712 1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 0.5833 -0.8934 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0180 0.6846 -0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8477 -0.4239 -0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2174 -0.2892 -0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0591 -1.4792 -1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5473 -2.6331 -1.1533 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4354 -1.4119 -0.9397 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8494 0.9216 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0396 2.0267 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 1.9062 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9009 3.0710 -0.6114 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 0.3040 0.2636 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3121 1.3694 -0.4810 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5515 0.7404 -1.1309 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4043 0.3064 0.0060 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1813 1.5039 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8069 -0.3662 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2105 -0.0907 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5218 -1.6686 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1001 0.6077 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7142 0.9576 -3.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2489 0.8746 -4.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1744 1.7941 -2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5115 -2.4415 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7715 -2.8355 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 -1.9072 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8438 -0.6149 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0563 -2.1907 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 -1.5773 2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1504 0.1309 2.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4523 -1.4721 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1462 2.1550 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0364 0.9711 3.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5596 1.3314 2.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1534 -2.0476 1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1324 -1.0552 3.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9828 -2.2443 2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2429 -0.6146 3.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4243 -0.8706 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -2.9936 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1790 -2.0388 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 -2.4832 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9722 2.4609 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 1.4547 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0317 1.2327 2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 -0.2108 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 1.5173 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4065 -1.4234 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9788 -0.9268 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9383 0.9957 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5124 3.0062 -0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3368 3.9822 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -0.6494 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2698 1.9384 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7338 2.1804 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1595 -0.0582 -1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 1.4729 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6904 1.9616 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0098 1.2521 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6024 2.3153 0.9142 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 4 5 1 0 0 0 0 6 3 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 22 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 17 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 1 0 0 0 33 6 1 0 0 0 0 33 10 1 0 0 0 0 30 11 1 0 0 0 0 28 20 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 3 38 1 1 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 6 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 1 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 21 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 6 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 M END 3D MOL for NP0003228 (Comnostin D)RDKit 3D 78 81 0 0 0 0 0 0 0 0999 V2000 -6.8260 -0.7976 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5763 -1.3179 -1.2237 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5641 -0.2979 -1.1913 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1558 -0.2240 -2.5218 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6003 0.8895 -3.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4341 -0.7396 -0.3366 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8359 -2.0153 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9175 -1.1083 1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7639 -0.7324 2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 -0.4664 1.0561 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3719 0.0354 1.5353 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4759 1.1913 2.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2554 -1.0824 2.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7286 -1.1565 2.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 -0.9254 0.9966 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9650 -2.1162 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8595 0.4007 0.4177 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3133 1.4712 1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 0.5833 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0180 0.6846 -0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8477 -0.4239 -0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2174 -0.2892 -0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0591 -1.4792 -1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5473 -2.6331 -1.1533 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4354 -1.4119 -0.9397 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8494 0.9216 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0396 2.0267 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 1.9062 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9009 3.0710 -0.6114 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 0.3040 0.2636 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3121 1.3694 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5515 0.7404 -1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 0.3064 0.0060 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1813 1.5039 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8069 -0.3662 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2105 -0.0907 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5218 -1.6686 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1001 0.6077 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7142 0.9576 -3.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2489 0.8746 -4.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1744 1.7941 -2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5115 -2.4415 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7715 -2.8355 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 -1.9072 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8438 -0.6149 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0563 -2.1907 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 -1.5773 2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1504 0.1309 2.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4523 -1.4721 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1462 2.1550 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0364 0.9711 3.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5596 1.3314 2.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1534 -2.0476 1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1324 -1.0552 3.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9828 -2.2443 2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2429 -0.6146 3.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4243 -0.8706 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -2.9936 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1790 -2.0388 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 -2.4832 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9722 2.4609 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 1.4547 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0317 1.2327 2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 -0.2108 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 1.5173 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4065 -1.4234 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9788 -0.9268 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9383 0.9957 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5124 3.0062 -0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3368 3.9822 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -0.6494 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2698 1.9384 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7338 2.1804 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1595 -0.0582 -1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 1.4729 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6904 1.9616 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0098 1.2521 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6024 2.3153 0.9142 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 4 5 1 0 6 3 1 0 6 7 1 6 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 1 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 22 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 17 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 1 33 6 1 0 33 10 1 0 30 11 1 0 28 20 1 0 1 35 1 0 1 36 1 0 1 37 1 0 3 38 1 1 5 39 1 0 5 40 1 0 5 41 1 0 7 42 1 0 7 43 1 0 7 44 1 0 8 45 1 0 8 46 1 0 9 47 1 0 9 48 1 0 10 49 1 6 12 50 1 0 12 51 1 0 12 52 1 0 13 53 1 0 13 54 1 0 14 55 1 0 14 56 1 0 15 57 1 1 16 58 1 0 16 59 1 0 16 60 1 0 18 61 1 0 18 62 1 0 18 63 1 0 19 64 1 0 19 65 1 0 21 66 1 0 25 67 1 0 26 68 1 0 27 69 1 0 29 70 1 0 30 71 1 6 31 72 1 0 31 73 1 0 32 74 1 0 32 75 1 0 34 76 1 0 34 77 1 0 34 78 1 0 M END 3D SDF for NP0003228 (Comnostin D)Mrv1652307012117073D 78 81 0 0 0 0 999 V2000 -6.8260 -0.7976 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5763 -1.3179 -1.2237 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5641 -0.2979 -1.1913 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1558 -0.2240 -2.5218 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6003 0.8895 -3.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4341 -0.7396 -0.3366 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8359 -2.0153 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9175 -1.1083 1.0766 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7639 -0.7324 2.0201 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6908 -0.4664 1.0561 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3719 0.0354 1.5353 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4759 1.1913 2.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2554 -1.0824 2.3272 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7286 -1.1565 2.3627 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3378 -0.9254 0.9966 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9650 -2.1162 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8595 0.4007 0.4177 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3133 1.4712 1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 0.5833 -0.8934 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0180 0.6846 -0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8477 -0.4239 -0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2174 -0.2892 -0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0591 -1.4792 -1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5473 -2.6331 -1.1533 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4354 -1.4119 -0.9397 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8494 0.9216 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0396 2.0267 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 1.9062 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9009 3.0710 -0.6114 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 0.3040 0.2636 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3121 1.3694 -0.4810 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5515 0.7404 -1.1309 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4043 0.3064 0.0060 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1813 1.5039 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8069 -0.3662 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2105 -0.0907 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5218 -1.6686 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1001 0.6077 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7142 0.9576 -3.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2489 0.8746 -4.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1744 1.7941 -2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5115 -2.4415 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7715 -2.8355 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 -1.9072 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8438 -0.6149 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0563 -2.1907 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 -1.5773 2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1504 0.1309 2.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4523 -1.4721 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1462 2.1550 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0364 0.9711 3.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5596 1.3314 2.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1534 -2.0476 1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1324 -1.0552 3.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9828 -2.2443 2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2429 -0.6146 3.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4243 -0.8706 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -2.9936 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1790 -2.0388 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 -2.4832 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9722 2.4609 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 1.4547 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0317 1.2327 2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 -0.2108 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 1.5173 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4065 -1.4234 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9788 -0.9268 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9383 0.9957 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5124 3.0062 -0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3368 3.9822 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -0.6494 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2698 1.9384 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7338 2.1804 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1595 -0.0582 -1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 1.4729 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6904 1.9616 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0098 1.2521 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6024 2.3153 0.9142 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 4 5 1 0 0 0 0 6 3 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 22 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 17 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 1 0 0 0 33 6 1 0 0 0 0 33 10 1 0 0 0 0 30 11 1 0 0 0 0 28 20 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 3 38 1 1 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 6 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 1 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 21 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 6 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 M END > <DATABASE_ID> NP0003228 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C1=C([H])C([H])=C(O[H])C(=C1[H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@](C([H])([H])[H])(C([H])(OC([H])([H])[H])OC([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12[H] > <INCHI_IDENTIFIER> InChI=1S/C29H44O5/c1-18-10-13-26(2)22(27(18,3)17-20-16-19(24(31)32)8-9-21(20)30)11-14-28(4)23(26)12-15-29(28,5)25(33-6)34-7/h8-9,16,18,22-23,25,30H,10-15,17H2,1-7H3,(H,31,32)/t18-,22-,23-,26+,27-,28-,29+/m1/s1 > <INCHI_KEY> NGZCNRIYOUJSLA-SKPIEEQRSA-N > <FORMULA> C29H44O5 > <MOLECULAR_WEIGHT> 472.666 > <EXACT_MASS> 472.318874517 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 78 > <JCHEM_AVERAGE_POLARIZABILITY> 54.587355742188244 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-{[(3R,3aR,5aS,6R,7R,9aS,9bR)-3-(dimethoxymethyl)-3,3a,6,7,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]methyl}-4-hydroxybenzoic acid > <ALOGPS_LOGP> 6.08 > <JCHEM_LOGP> 6.8566364669999995 > <ALOGPS_LOGS> -5.98 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 9.922372274557095 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.376010513256578 > <JCHEM_PKA_STRONGEST_BASIC> -3.998059310053781 > <JCHEM_POLAR_SURFACE_AREA> 75.99000000000001 > <JCHEM_REFRACTIVITY> 133.78529999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.96e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-{[(3R,3aR,5aS,6R,7R,9aS,9bR)-3-(dimethoxymethyl)-3,3a,6,7,9a-pentamethyl-octahydro-1H-cyclopenta[a]naphthalen-6-yl]methyl}-4-hydroxybenzoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003228 (Comnostin D)RDKit 3D 78 81 0 0 0 0 0 0 0 0999 V2000 -6.8260 -0.7976 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5763 -1.3179 -1.2237 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5641 -0.2979 -1.1913 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1558 -0.2240 -2.5218 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6003 0.8895 -3.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4341 -0.7396 -0.3366 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8359 -2.0153 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9175 -1.1083 1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7639 -0.7324 2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 -0.4664 1.0561 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3719 0.0354 1.5353 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4759 1.1913 2.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2554 -1.0824 2.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7286 -1.1565 2.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 -0.9254 0.9966 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9650 -2.1162 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8595 0.4007 0.4177 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3133 1.4712 1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 0.5833 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0180 0.6846 -0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8477 -0.4239 -0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2174 -0.2892 -0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0591 -1.4792 -1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5473 -2.6331 -1.1533 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4354 -1.4119 -0.9397 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8494 0.9216 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0396 2.0267 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 1.9062 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9009 3.0710 -0.6114 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 0.3040 0.2636 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3121 1.3694 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5515 0.7404 -1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 0.3064 0.0060 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1813 1.5039 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8069 -0.3662 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2105 -0.0907 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5218 -1.6686 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1001 0.6077 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7142 0.9576 -3.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2489 0.8746 -4.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1744 1.7941 -2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5115 -2.4415 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7715 -2.8355 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 -1.9072 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8438 -0.6149 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0563 -2.1907 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 -1.5773 2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1504 0.1309 2.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4523 -1.4721 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1462 2.1550 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0364 0.9711 3.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5596 1.3314 2.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1534 -2.0476 1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1324 -1.0552 3.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9828 -2.2443 2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2429 -0.6146 3.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4243 -0.8706 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -2.9936 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1790 -2.0388 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 -2.4832 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9722 2.4609 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 1.4547 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0317 1.2327 2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 -0.2108 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 1.5173 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4065 -1.4234 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9788 -0.9268 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9383 0.9957 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5124 3.0062 -0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3368 3.9822 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -0.6494 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2698 1.9384 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7338 2.1804 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1595 -0.0582 -1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 1.4729 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6904 1.9616 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0098 1.2521 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6024 2.3153 0.9142 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 4 5 1 0 6 3 1 0 6 7 1 6 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 1 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 22 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 17 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 1 33 6 1 0 33 10 1 0 30 11 1 0 28 20 1 0 1 35 1 0 1 36 1 0 1 37 1 0 3 38 1 1 5 39 1 0 5 40 1 0 5 41 1 0 7 42 1 0 7 43 1 0 7 44 1 0 8 45 1 0 8 46 1 0 9 47 1 0 9 48 1 0 10 49 1 6 12 50 1 0 12 51 1 0 12 52 1 0 13 53 1 0 13 54 1 0 14 55 1 0 14 56 1 0 15 57 1 1 16 58 1 0 16 59 1 0 16 60 1 0 18 61 1 0 18 62 1 0 18 63 1 0 19 64 1 0 19 65 1 0 21 66 1 0 25 67 1 0 26 68 1 0 27 69 1 0 29 70 1 0 30 71 1 6 31 72 1 0 31 73 1 0 32 74 1 0 32 75 1 0 34 76 1 0 34 77 1 0 34 78 1 0 M END PDB for NP0003228 (Comnostin D)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -6.826 -0.798 -0.921 0.00 0.00 C+0 HETATM 2 O UNK 0 -5.576 -1.318 -1.224 0.00 0.00 O+0 HETATM 3 C UNK 0 -4.564 -0.298 -1.191 0.00 0.00 C+0 HETATM 4 O UNK 0 -4.156 -0.224 -2.522 0.00 0.00 O+0 HETATM 5 C UNK 0 -4.600 0.890 -3.175 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.434 -0.740 -0.337 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.836 -2.015 -0.892 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.918 -1.108 1.077 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.764 -0.732 2.020 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.691 -0.466 1.056 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.372 0.035 1.535 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.476 1.191 2.485 0.00 0.00 C+0 HETATM 13 C UNK 0 0.255 -1.082 2.327 0.00 0.00 C+0 HETATM 14 C UNK 0 1.729 -1.157 2.363 0.00 0.00 C+0 HETATM 15 C UNK 0 2.338 -0.925 0.997 0.00 0.00 C+0 HETATM 16 C UNK 0 1.965 -2.116 0.173 0.00 0.00 C+0 HETATM 17 C UNK 0 1.859 0.401 0.418 0.00 0.00 C+0 HETATM 18 C UNK 0 2.313 1.471 1.375 0.00 0.00 C+0 HETATM 19 C UNK 0 2.539 0.583 -0.893 0.00 0.00 C+0 HETATM 20 C UNK 0 4.018 0.685 -0.873 0.00 0.00 C+0 HETATM 21 C UNK 0 4.848 -0.424 -0.971 0.00 0.00 C+0 HETATM 22 C UNK 0 6.217 -0.289 -0.902 0.00 0.00 C+0 HETATM 23 C UNK 0 7.059 -1.479 -1.003 0.00 0.00 C+0 HETATM 24 O UNK 0 6.547 -2.633 -1.153 0.00 0.00 O+0 HETATM 25 O UNK 0 8.435 -1.412 -0.940 0.00 0.00 O+0 HETATM 26 C UNK 0 6.849 0.922 -0.738 0.00 0.00 C+0 HETATM 27 C UNK 0 6.040 2.027 -0.642 0.00 0.00 C+0 HETATM 28 C UNK 0 4.668 1.906 -0.709 0.00 0.00 C+0 HETATM 29 O UNK 0 3.901 3.071 -0.611 0.00 0.00 O+0 HETATM 30 C UNK 0 0.392 0.304 0.264 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.312 1.369 -0.481 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.552 0.740 -1.131 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.404 0.306 0.006 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.181 1.504 0.492 0.00 0.00 C+0 HETATM 35 H UNK 0 -6.807 -0.366 0.075 0.00 0.00 H+0 HETATM 36 H UNK 0 -7.210 -0.091 -1.696 0.00 0.00 H+0 HETATM 37 H UNK 0 -7.522 -1.669 -0.928 0.00 0.00 H+0 HETATM 38 H UNK 0 -5.100 0.608 -0.906 0.00 0.00 H+0 HETATM 39 H UNK 0 -5.714 0.958 -3.225 0.00 0.00 H+0 HETATM 40 H UNK 0 -4.249 0.875 -4.219 0.00 0.00 H+0 HETATM 41 H UNK 0 -4.174 1.794 -2.712 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.511 -2.442 -1.695 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.772 -2.836 -0.149 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.864 -1.907 -1.363 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.844 -0.615 1.354 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.056 -2.191 1.173 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.556 -1.577 2.719 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.150 0.131 2.599 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.452 -1.472 0.577 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.146 2.155 2.120 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.036 0.971 3.506 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.560 1.331 2.782 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.153 -2.048 1.925 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.132 -1.055 3.395 0.00 0.00 H+0 HETATM 55 H UNK 0 1.983 -2.244 2.582 0.00 0.00 H+0 HETATM 56 H UNK 0 2.243 -0.615 3.167 0.00 0.00 H+0 HETATM 57 H UNK 0 3.424 -0.871 1.111 0.00 0.00 H+0 HETATM 58 H UNK 0 2.597 -2.994 0.512 0.00 0.00 H+0 HETATM 59 H UNK 0 2.179 -2.039 -0.910 0.00 0.00 H+0 HETATM 60 H UNK 0 0.915 -2.483 0.343 0.00 0.00 H+0 HETATM 61 H UNK 0 1.972 2.461 1.073 0.00 0.00 H+0 HETATM 62 H UNK 0 3.418 1.455 1.407 0.00 0.00 H+0 HETATM 63 H UNK 0 2.032 1.233 2.432 0.00 0.00 H+0 HETATM 64 H UNK 0 2.311 -0.211 -1.644 0.00 0.00 H+0 HETATM 65 H UNK 0 2.212 1.517 -1.427 0.00 0.00 H+0 HETATM 66 H UNK 0 4.407 -1.423 -1.112 0.00 0.00 H+0 HETATM 67 H UNK 0 8.979 -0.927 -1.634 0.00 0.00 H+0 HETATM 68 H UNK 0 7.938 0.996 -0.688 0.00 0.00 H+0 HETATM 69 H UNK 0 6.512 3.006 -0.511 0.00 0.00 H+0 HETATM 70 H UNK 0 4.337 3.982 -0.519 0.00 0.00 H+0 HETATM 71 H UNK 0 0.250 -0.649 -0.345 0.00 0.00 H+0 HETATM 72 H UNK 0 0.270 1.938 -1.227 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.734 2.180 0.182 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.159 -0.058 -1.781 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.085 1.473 -1.743 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.690 1.962 -0.409 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.010 1.252 1.168 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.602 2.315 0.914 0.00 0.00 H+0 CONECT 1 2 35 36 37 CONECT 2 1 3 CONECT 3 2 4 6 38 CONECT 4 3 5 CONECT 5 4 39 40 41 CONECT 6 3 7 8 33 CONECT 7 6 42 43 44 CONECT 8 6 9 45 46 CONECT 9 8 10 47 48 CONECT 10 9 11 33 49 CONECT 11 10 12 13 30 CONECT 12 11 50 51 52 CONECT 13 11 14 53 54 CONECT 14 13 15 55 56 CONECT 15 14 16 17 57 CONECT 16 15 58 59 60 CONECT 17 15 18 19 30 CONECT 18 17 61 62 63 CONECT 19 17 20 64 65 CONECT 20 19 21 28 CONECT 21 20 22 66 CONECT 22 21 23 26 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 67 CONECT 26 22 27 68 CONECT 27 26 28 69 CONECT 28 27 29 20 CONECT 29 28 70 CONECT 30 17 31 11 71 CONECT 31 30 32 72 73 CONECT 32 31 33 74 75 CONECT 33 32 34 6 10 CONECT 34 33 76 77 78 CONECT 35 1 CONECT 36 1 CONECT 37 1 CONECT 38 3 CONECT 39 5 CONECT 40 5 CONECT 41 5 CONECT 42 7 CONECT 43 7 CONECT 44 7 CONECT 45 8 CONECT 46 8 CONECT 47 9 CONECT 48 9 CONECT 49 10 CONECT 50 12 CONECT 51 12 CONECT 52 12 CONECT 53 13 CONECT 54 13 CONECT 55 14 CONECT 56 14 CONECT 57 15 CONECT 58 16 CONECT 59 16 CONECT 60 16 CONECT 61 18 CONECT 62 18 CONECT 63 18 CONECT 64 19 CONECT 65 19 CONECT 66 21 CONECT 67 25 CONECT 68 26 CONECT 69 27 CONECT 70 29 CONECT 71 30 CONECT 72 31 CONECT 73 31 CONECT 74 32 CONECT 75 32 CONECT 76 34 CONECT 77 34 CONECT 78 34 MASTER 0 0 0 0 0 0 0 0 78 0 162 0 END SMILES for NP0003228 (Comnostin D)[H]OC(=O)C1=C([H])C([H])=C(O[H])C(=C1[H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@](C([H])([H])[H])(C([H])(OC([H])([H])[H])OC([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12[H] INCHI for NP0003228 (Comnostin D)InChI=1S/C29H44O5/c1-18-10-13-26(2)22(27(18,3)17-20-16-19(24(31)32)8-9-21(20)30)11-14-28(4)23(26)12-15-29(28,5)25(33-6)34-7/h8-9,16,18,22-23,25,30H,10-15,17H2,1-7H3,(H,31,32)/t18-,22-,23-,26+,27-,28-,29+/m1/s1 3D Structure for NP0003228 (Comnostin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-{[(3R,3aR,5aS,6R,7R,9aS,9bR)-3-(dimethoxymethyl)-3,3a,6,7,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]methyl}-4-hydroxybenzoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-{[(3R,3aR,5aS,6R,7R,9aS,9bR)-3-(dimethoxymethyl)-3,3a,6,7,9a-pentamethyl-octahydro-1H-cyclopenta[a]naphthalen-6-yl]methyl}-4-hydroxybenzoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(OC)[C@]1(C)CCC2[C@@]1(C)CCC1[C@](C)(CC3=C(O)C=CC(=C3)C(O)=O)[C@H](C)CC[C@]21C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H44O5/c1-18-10-13-26(2)22(27(18,3)17-20-16-19(24(31)32)8-9-21(20)30)11-14-28(4)23(26)12-15-29(28,5)25(33-6)34-7/h8-9,16,18,22-23,25,30H,10-15,17H2,1-7H3,(H,31,32)/t18-,22?,23?,26+,27-,28-,29+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NGZCNRIYOUJSLA-SKPIEEQRSA-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 | NPA002552 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8565518 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10390076 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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