Showing NP-Card for Cryptoporic acid P (NP0011677)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 21:17:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:09:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0011677 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Cryptoporic acid P | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Cryptoporic acid P is found in Fomitella and Vanderbylia fraxinea. It was first documented in 2013 (PMID: 23571531). Based on a literature review very few articles have been published on (2R,3R)-2-{[(1S,4aR,5R,8aS)-5-[(acetyloxy)methyl]-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-3-(methoxycarbonyl)pentanedioic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0011677 (Cryptoporic acid P)Mrv1652306242116583D 69 70 0 0 0 0 999 V2000 -1.1025 -1.6230 3.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 -0.7747 2.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1151 0.6434 2.7545 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3923 1.1072 1.3201 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7682 -0.1553 0.5467 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5652 -1.0167 0.2960 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3117 -0.5465 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0921 -2.3787 -0.1201 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4873 -2.3744 -0.6083 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8639 -1.1395 -1.3981 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6658 0.1148 -0.5997 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2835 1.3024 -1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0586 0.4370 -0.0236 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9538 0.6993 -1.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2832 1.0176 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2656 1.3000 -1.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6755 1.0681 0.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 -1.2079 1.5866 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4387 -0.4841 1.7650 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4676 -0.6868 0.8793 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 0.1184 1.2570 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6949 -0.7457 1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7855 -0.3717 2.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5913 -2.1510 1.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 1.0493 0.1549 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0779 1.9380 0.5365 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4434 2.9269 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3497 2.6803 -1.3165 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7464 4.1170 -0.5635 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2972 0.2631 -1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4755 0.2941 -1.4785 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3838 -0.5089 -1.7736 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8175 -1.2231 -2.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7435 -1.2867 4.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 -2.6596 3.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 1.2971 3.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0747 0.6849 3.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5634 1.6411 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2388 1.7802 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3937 -0.7414 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2736 -0.2551 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9492 0.3141 -0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8883 -1.4531 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0367 -3.1172 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4388 -2.8482 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6394 -3.2412 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1773 -2.5209 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9532 -1.3098 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3680 -1.1514 -2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 2.1140 -1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 1.7944 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1951 1.0446 -2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9859 1.4136 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4297 -0.3446 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9381 0.8876 -2.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3360 2.4178 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2521 0.9621 -1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3966 -2.3096 1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3372 0.6274 1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8571 -0.7995 2.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2606 0.6891 2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 -2.7095 2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 1.6670 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9728 1.2618 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8705 2.4790 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0457 4.3059 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0890 -2.2547 -2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 -1.2556 -3.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7720 -0.8122 -3.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 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 6 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 2 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 18 2 1 0 0 0 0 11 5 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 1 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 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 16 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 18 58 1 1 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 21 61 1 1 0 0 0 24 62 1 0 0 0 0 25 63 1 6 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 29 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 M END 3D MOL for NP0011677 (Cryptoporic acid P)RDKit 3D 69 70 0 0 0 0 0 0 0 0999 V2000 -1.1025 -1.6230 3.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 -0.7747 2.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1151 0.6434 2.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3923 1.1072 1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7682 -0.1553 0.5467 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5652 -1.0167 0.2960 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3117 -0.5465 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0921 -2.3787 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4873 -2.3744 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 -1.1395 -1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6658 0.1148 -0.5997 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2835 1.3024 -1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0586 0.4370 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9538 0.6993 -1.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2832 1.0176 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2656 1.3000 -1.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6755 1.0681 0.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 -1.2079 1.5866 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4387 -0.4841 1.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4676 -0.6868 0.8793 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 0.1184 1.2570 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6949 -0.7457 1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7855 -0.3717 2.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5913 -2.1510 1.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 1.0493 0.1549 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0779 1.9380 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 2.9269 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3497 2.6803 -1.3165 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7464 4.1170 -0.5635 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2972 0.2631 -1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4755 0.2941 -1.4785 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3838 -0.5089 -1.7736 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8175 -1.2231 -2.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7435 -1.2867 4.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 -2.6596 3.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 1.2971 3.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0747 0.6849 3.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5634 1.6411 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2388 1.7802 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3937 -0.7414 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2736 -0.2551 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9492 0.3141 -0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8883 -1.4531 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0367 -3.1172 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4388 -2.8482 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6394 -3.2412 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1773 -2.5209 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9532 -1.3098 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3680 -1.1514 -2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 2.1140 -1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 1.7944 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1951 1.0446 -2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9859 1.4136 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4297 -0.3446 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9381 0.8876 -2.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3360 2.4178 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2521 0.9621 -1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3966 -2.3096 1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3372 0.6274 1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8571 -0.7995 2.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2606 0.6891 2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 -2.7095 2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 1.6670 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9728 1.2618 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8705 2.4790 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0457 4.3059 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0890 -2.2547 -2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 -1.2556 -3.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7720 -0.8122 -3.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 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 6 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 6 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 21 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 25 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 18 2 1 0 11 5 1 0 1 34 1 0 1 35 1 0 3 36 1 0 3 37 1 0 4 38 1 0 4 39 1 0 5 40 1 1 7 41 1 0 7 42 1 0 7 43 1 0 8 44 1 0 8 45 1 0 9 46 1 0 9 47 1 0 10 48 1 0 10 49 1 0 12 50 1 0 12 51 1 0 12 52 1 0 13 53 1 0 13 54 1 0 16 55 1 0 16 56 1 0 16 57 1 0 18 58 1 1 19 59 1 0 19 60 1 0 21 61 1 1 24 62 1 0 25 63 1 6 26 64 1 0 26 65 1 0 29 66 1 0 33 67 1 0 33 68 1 0 33 69 1 0 M END 3D SDF for NP0011677 (Cryptoporic acid P)Mrv1652306242116583D 69 70 0 0 0 0 999 V2000 -1.1025 -1.6230 3.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 -0.7747 2.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1151 0.6434 2.7545 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3923 1.1072 1.3201 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7682 -0.1553 0.5467 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5652 -1.0167 0.2960 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3117 -0.5465 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0921 -2.3787 -0.1201 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4873 -2.3744 -0.6083 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8639 -1.1395 -1.3981 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6658 0.1148 -0.5997 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2835 1.3024 -1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0586 0.4370 -0.0236 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9538 0.6993 -1.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2832 1.0176 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2656 1.3000 -1.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6755 1.0681 0.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 -1.2079 1.5866 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4387 -0.4841 1.7650 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4676 -0.6868 0.8793 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 0.1184 1.2570 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6949 -0.7457 1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7855 -0.3717 2.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5913 -2.1510 1.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 1.0493 0.1549 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0779 1.9380 0.5365 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4434 2.9269 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3497 2.6803 -1.3165 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7464 4.1170 -0.5635 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2972 0.2631 -1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4755 0.2941 -1.4785 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3838 -0.5089 -1.7736 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8175 -1.2231 -2.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7435 -1.2867 4.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 -2.6596 3.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 1.2971 3.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0747 0.6849 3.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5634 1.6411 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2388 1.7802 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3937 -0.7414 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2736 -0.2551 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9492 0.3141 -0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8883 -1.4531 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0367 -3.1172 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4388 -2.8482 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6394 -3.2412 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1773 -2.5209 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9532 -1.3098 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3680 -1.1514 -2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 2.1140 -1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 1.7944 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1951 1.0446 -2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9859 1.4136 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4297 -0.3446 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9381 0.8876 -2.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3360 2.4178 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2521 0.9621 -1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3966 -2.3096 1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3372 0.6274 1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8571 -0.7995 2.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2606 0.6891 2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 -2.7095 2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 1.6670 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9728 1.2618 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8705 2.4790 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0457 4.3059 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0890 -2.2547 -2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 -1.2556 -3.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7720 -0.8122 -3.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 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 6 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 2 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 18 2 1 0 0 0 0 11 5 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 1 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 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 16 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 18 58 1 1 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 21 61 1 1 0 0 0 24 62 1 0 0 0 0 25 63 1 6 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 29 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 M END > <DATABASE_ID> NP0011677 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(OC([H])([H])[C@@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C(=O)O[H] > <INCHI_IDENTIFIER> InChI=1S/C24H36O9/c1-14-7-8-18-23(3,13-33-15(2)25)9-6-10-24(18,4)17(14)12-32-20(21(28)29)16(11-19(26)27)22(30)31-5/h16-18,20H,1,6-13H2,2-5H3,(H,26,27)(H,28,29)/t16-,17+,18+,20-,23+,24-/m1/s1 > <INCHI_KEY> PJALVTFZLKENDR-HJESDRQUSA-N > <FORMULA> C24H36O9 > <MOLECULAR_WEIGHT> 468.543 > <EXACT_MASS> 468.235932739 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 69 > <JCHEM_AVERAGE_POLARIZABILITY> 49.239627830213834 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2R,3R)-2-{[(1S,4aR,5R,8aS)-5-[(acetyloxy)methyl]-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-3-(methyl carboxy)pentanedioic acid > <ALOGPS_LOGP> 3.03 > <JCHEM_LOGP> 2.443266073666667 > <ALOGPS_LOGS> -4.40 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 4.3679291076284725 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.6805003154725004 > <JCHEM_PKA_STRONGEST_BASIC> -4.223742182856607 > <JCHEM_POLAR_SURFACE_AREA> 136.43 > <JCHEM_REFRACTIVITY> 116.22949999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.88e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3R)-2-{[(1S,4aR,5R,8aS)-5-[(acetyloxy)methyl]-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methoxy}-3-(methyl carboxy)pentanedioic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0011677 (Cryptoporic acid P)RDKit 3D 69 70 0 0 0 0 0 0 0 0999 V2000 -1.1025 -1.6230 3.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 -0.7747 2.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1151 0.6434 2.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3923 1.1072 1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7682 -0.1553 0.5467 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5652 -1.0167 0.2960 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3117 -0.5465 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0921 -2.3787 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4873 -2.3744 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 -1.1395 -1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6658 0.1148 -0.5997 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2835 1.3024 -1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0586 0.4370 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9538 0.6993 -1.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2832 1.0176 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2656 1.3000 -1.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6755 1.0681 0.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 -1.2079 1.5866 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4387 -0.4841 1.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4676 -0.6868 0.8793 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 0.1184 1.2570 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6949 -0.7457 1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7855 -0.3717 2.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5913 -2.1510 1.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 1.0493 0.1549 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0779 1.9380 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 2.9269 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3497 2.6803 -1.3165 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7464 4.1170 -0.5635 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2972 0.2631 -1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4755 0.2941 -1.4785 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3838 -0.5089 -1.7736 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8175 -1.2231 -2.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7435 -1.2867 4.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 -2.6596 3.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 1.2971 3.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0747 0.6849 3.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5634 1.6411 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2388 1.7802 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3937 -0.7414 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2736 -0.2551 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9492 0.3141 -0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8883 -1.4531 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0367 -3.1172 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4388 -2.8482 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6394 -3.2412 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1773 -2.5209 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9532 -1.3098 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3680 -1.1514 -2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 2.1140 -1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 1.7944 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1951 1.0446 -2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9859 1.4136 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4297 -0.3446 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9381 0.8876 -2.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3360 2.4178 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2521 0.9621 -1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3966 -2.3096 1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3372 0.6274 1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8571 -0.7995 2.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2606 0.6891 2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 -2.7095 2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 1.6670 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9728 1.2618 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8705 2.4790 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0457 4.3059 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0890 -2.2547 -2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 -1.2556 -3.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7720 -0.8122 -3.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 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 6 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 6 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 21 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 25 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 18 2 1 0 11 5 1 0 1 34 1 0 1 35 1 0 3 36 1 0 3 37 1 0 4 38 1 0 4 39 1 0 5 40 1 1 7 41 1 0 7 42 1 0 7 43 1 0 8 44 1 0 8 45 1 0 9 46 1 0 9 47 1 0 10 48 1 0 10 49 1 0 12 50 1 0 12 51 1 0 12 52 1 0 13 53 1 0 13 54 1 0 16 55 1 0 16 56 1 0 16 57 1 0 18 58 1 1 19 59 1 0 19 60 1 0 21 61 1 1 24 62 1 0 25 63 1 6 26 64 1 0 26 65 1 0 29 66 1 0 33 67 1 0 33 68 1 0 33 69 1 0 M END PDB for NP0011677 (Cryptoporic acid P)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 -1.103 -1.623 3.612 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.705 -0.775 2.704 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.115 0.643 2.755 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.392 1.107 1.320 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.768 -0.155 0.547 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.565 -1.017 0.296 0.00 0.00 C+0 HETATM 7 C UNK 0 0.312 -0.547 -0.819 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.092 -2.379 -0.120 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.487 -2.374 -0.608 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.864 -1.139 -1.398 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.666 0.115 -0.600 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.284 1.302 -1.438 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.059 0.437 -0.024 0.00 0.00 C+0 HETATM 14 O UNK 0 -4.954 0.699 -1.122 0.00 0.00 O+0 HETATM 15 C UNK 0 -6.283 1.018 -0.895 0.00 0.00 C+0 HETATM 16 C UNK 0 -7.266 1.300 -1.957 0.00 0.00 C+0 HETATM 17 O UNK 0 -6.676 1.068 0.300 0.00 0.00 O+0 HETATM 18 C UNK 0 0.177 -1.208 1.587 0.00 0.00 C+0 HETATM 19 C UNK 0 1.439 -0.484 1.765 0.00 0.00 C+0 HETATM 20 O UNK 0 2.468 -0.687 0.879 0.00 0.00 O+0 HETATM 21 C UNK 0 3.577 0.118 1.257 0.00 0.00 C+0 HETATM 22 C UNK 0 4.695 -0.746 1.656 0.00 0.00 C+0 HETATM 23 O UNK 0 5.785 -0.372 2.137 0.00 0.00 O+0 HETATM 24 O UNK 0 4.591 -2.151 1.506 0.00 0.00 O+0 HETATM 25 C UNK 0 3.934 1.049 0.155 0.00 0.00 C+0 HETATM 26 C UNK 0 5.078 1.938 0.537 0.00 0.00 C+0 HETATM 27 C UNK 0 5.443 2.927 -0.513 0.00 0.00 C+0 HETATM 28 O UNK 0 6.350 2.680 -1.317 0.00 0.00 O+0 HETATM 29 O UNK 0 4.746 4.117 -0.564 0.00 0.00 O+0 HETATM 30 C UNK 0 4.297 0.263 -1.067 0.00 0.00 C+0 HETATM 31 O UNK 0 5.476 0.294 -1.478 0.00 0.00 O+0 HETATM 32 O UNK 0 3.384 -0.509 -1.774 0.00 0.00 O+0 HETATM 33 C UNK 0 3.817 -1.223 -2.921 0.00 0.00 C+0 HETATM 34 H UNK 0 -1.744 -1.287 4.417 0.00 0.00 H+0 HETATM 35 H UNK 0 -0.815 -2.660 3.592 0.00 0.00 H+0 HETATM 36 H UNK 0 -0.418 1.297 3.270 0.00 0.00 H+0 HETATM 37 H UNK 0 -2.075 0.685 3.338 0.00 0.00 H+0 HETATM 38 H UNK 0 -0.563 1.641 0.864 0.00 0.00 H+0 HETATM 39 H UNK 0 -2.239 1.780 1.381 0.00 0.00 H+0 HETATM 40 H UNK 0 -2.394 -0.741 1.276 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.274 -0.255 -1.712 0.00 0.00 H+0 HETATM 42 H UNK 0 0.949 0.314 -0.577 0.00 0.00 H+0 HETATM 43 H UNK 0 0.888 -1.453 -1.167 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.037 -3.117 0.734 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.439 -2.848 -0.907 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.639 -3.241 -1.284 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.177 -2.521 0.251 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.953 -1.310 -1.668 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.368 -1.151 -2.385 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.040 2.114 -1.399 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.333 1.794 -1.075 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.195 1.045 -2.521 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.986 1.414 0.494 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.430 -0.345 0.636 0.00 0.00 H+0 HETATM 55 H UNK 0 -6.938 0.888 -2.932 0.00 0.00 H+0 HETATM 56 H UNK 0 -7.336 2.418 -2.091 0.00 0.00 H+0 HETATM 57 H UNK 0 -8.252 0.962 -1.633 0.00 0.00 H+0 HETATM 58 H UNK 0 0.397 -2.310 1.734 0.00 0.00 H+0 HETATM 59 H UNK 0 1.337 0.627 1.888 0.00 0.00 H+0 HETATM 60 H UNK 0 1.857 -0.800 2.772 0.00 0.00 H+0 HETATM 61 H UNK 0 3.261 0.689 2.144 0.00 0.00 H+0 HETATM 62 H UNK 0 4.812 -2.709 2.346 0.00 0.00 H+0 HETATM 63 H UNK 0 3.045 1.667 -0.138 0.00 0.00 H+0 HETATM 64 H UNK 0 5.973 1.262 0.721 0.00 0.00 H+0 HETATM 65 H UNK 0 4.870 2.479 1.476 0.00 0.00 H+0 HETATM 66 H UNK 0 4.046 4.306 -1.282 0.00 0.00 H+0 HETATM 67 H UNK 0 4.089 -2.255 -2.560 0.00 0.00 H+0 HETATM 68 H UNK 0 3.056 -1.256 -3.717 0.00 0.00 H+0 HETATM 69 H UNK 0 4.772 -0.812 -3.328 0.00 0.00 H+0 CONECT 1 2 34 35 CONECT 2 1 3 18 CONECT 3 2 4 36 37 CONECT 4 3 5 38 39 CONECT 5 4 6 11 40 CONECT 6 5 7 8 18 CONECT 7 6 41 42 43 CONECT 8 6 9 44 45 CONECT 9 8 10 46 47 CONECT 10 9 11 48 49 CONECT 11 10 12 13 5 CONECT 12 11 50 51 52 CONECT 13 11 14 53 54 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 55 56 57 CONECT 17 15 CONECT 18 6 19 2 58 CONECT 19 18 20 59 60 CONECT 20 19 21 CONECT 21 20 22 25 61 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 62 CONECT 25 21 26 30 63 CONECT 26 25 27 64 65 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 66 CONECT 30 25 31 32 CONECT 31 30 CONECT 32 30 33 CONECT 33 32 67 68 69 CONECT 34 1 CONECT 35 1 CONECT 36 3 CONECT 37 3 CONECT 38 4 CONECT 39 4 CONECT 40 5 CONECT 41 7 CONECT 42 7 CONECT 43 7 CONECT 44 8 CONECT 45 8 CONECT 46 9 CONECT 47 9 CONECT 48 10 CONECT 49 10 CONECT 50 12 CONECT 51 12 CONECT 52 12 CONECT 53 13 CONECT 54 13 CONECT 55 16 CONECT 56 16 CONECT 57 16 CONECT 58 18 CONECT 59 19 CONECT 60 19 CONECT 61 21 CONECT 62 24 CONECT 63 25 CONECT 64 26 CONECT 65 26 CONECT 66 29 CONECT 67 33 CONECT 68 33 CONECT 69 33 MASTER 0 0 0 0 0 0 0 0 69 0 140 0 END SMILES for NP0011677 (Cryptoporic acid P)[H]OC(=O)C([H])([H])[C@@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(OC([H])([H])[C@@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C(=O)O[H] INCHI for NP0011677 (Cryptoporic acid P)InChI=1S/C24H36O9/c1-14-7-8-18-23(3,13-33-15(2)25)9-6-10-24(18,4)17(14)12-32-20(21(28)29)16(11-19(26)27)22(30)31-5/h16-18,20H,1,6-13H2,2-5H3,(H,26,27)(H,28,29)/t16-,17+,18+,20-,23+,24-/m1/s1 3D Structure for NP0011677 (Cryptoporic acid P) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C24H36O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 468.5430 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 468.23593 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3R)-2-{[(1S,4aR,5R,8aS)-5-[(acetyloxy)methyl]-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-3-(methyl carboxy)pentanedioic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3R)-2-{[(1S,4aR,5R,8aS)-5-[(acetyloxy)methyl]-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methoxy}-3-(methyl carboxy)pentanedioic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(=O)[C@H](CC(O)=O)[C@@H](OC[C@H]1C(=C)CC[C@H]2[C@](C)(COC(C)=O)CCC[C@]12C)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C24H36O9/c1-14-7-8-18-23(3,13-33-15(2)25)9-6-10-24(18,4)17(14)12-32-20(21(28)29)16(11-19(26)27)22(30)31-5/h16-18,20H,1,6-13H2,2-5H3,(H,26,27)(H,28,29)/t16-,17+,18+,20-,23+,24-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PJALVTFZLKENDR-HJESDRQUSA-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 | NPA010374 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78437492 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139585967 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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