Showing NP-Card for Arisugacin H (NP0003206)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:31:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:45:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003206 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Arisugacin H | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Arisugacin H is found in Penicillium. It was first documented in 2000 (PMID: 10724008). Based on a literature review very few articles have been published on (5aR,7aR,9R,11S,11aS,11bS)-7a,11,11b-trihydroxy-3-(4-methoxyphenyl)-5a,8,8,11a-tetramethyl-1-oxo-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-9-yl acetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003206 (Arisugacin H)Mrv1652306242117463D 74 78 0 0 0 0 999 V2000 -10.8832 1.1544 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9732 0.1487 0.4779 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6174 0.2454 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0671 1.3128 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7187 1.3939 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9120 0.3964 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4594 0.4686 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5834 -0.4881 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2101 -0.3600 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7149 0.7185 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6733 1.6360 -1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 2.6549 -2.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9430 1.4837 -1.1044 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 0.8958 -1.2443 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4938 0.0198 -0.2939 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2004 0.5224 0.9979 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9885 0.1033 -0.4446 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4778 -0.1695 -1.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 1.5345 -0.0904 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9124 1.8641 1.1772 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8819 1.7318 -0.1489 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6911 0.4883 0.0070 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8936 0.8861 0.6879 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1461 0.7302 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3714 1.1638 0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2460 0.2069 -0.9789 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0532 -0.5728 0.8322 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3715 -0.2532 2.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8071 -1.8802 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6046 -0.7834 0.6061 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9433 -0.4713 1.8193 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2348 -2.2309 0.3192 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7425 -2.3566 0.4772 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0379 -1.3803 -0.3357 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1840 -1.9266 -1.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 -1.3419 0.2175 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4401 -0.6611 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8158 -0.7599 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6557 1.3236 -1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9264 0.7844 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7157 2.0932 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7555 2.0653 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2847 2.2105 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9119 -1.3485 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0277 0.7566 -2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0584 1.9852 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3845 -0.0645 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0928 0.6791 -2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -0.3290 -2.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 -1.0603 -1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9626 2.2051 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5582 2.8022 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2071 2.2226 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1422 2.4971 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0367 0.0629 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0399 1.5870 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9074 1.9734 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0233 0.3024 1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1101 0.8114 2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 -0.9139 2.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4671 -0.4012 2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6888 -2.5846 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9009 -1.6921 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5064 -2.3334 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9171 -1.2783 2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 -2.5584 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 -2.8861 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 -3.3862 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4064 -2.3226 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9724 -2.7342 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 -1.2071 -2.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7319 -2.4783 -2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8491 -1.4872 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2227 -1.6125 1.2827 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 22 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 6 0 0 0 34 36 1 0 0 0 0 6 37 1 0 0 0 0 37 38 2 0 0 0 0 38 3 1 0 0 0 0 13 7 1 0 0 0 0 34 15 1 0 0 0 0 36 9 1 0 0 0 0 30 17 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 8 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 16 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 6 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 6 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 M END 3D MOL for NP0003206 (Arisugacin H)RDKit 3D 74 78 0 0 0 0 0 0 0 0999 V2000 -10.8832 1.1544 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9732 0.1487 0.4779 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6174 0.2454 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0671 1.3128 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7187 1.3939 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9120 0.3964 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4594 0.4686 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5834 -0.4881 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2101 -0.3600 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7149 0.7185 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6733 1.6360 -1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 2.6549 -2.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9430 1.4837 -1.1044 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 0.8958 -1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4938 0.0198 -0.2939 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2004 0.5224 0.9979 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9885 0.1033 -0.4446 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4778 -0.1695 -1.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 1.5345 -0.0904 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9124 1.8641 1.1772 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8819 1.7318 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6911 0.4883 0.0070 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8936 0.8861 0.6879 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1461 0.7302 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3714 1.1638 0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2460 0.2069 -0.9789 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0532 -0.5728 0.8322 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3715 -0.2532 2.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8071 -1.8802 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6046 -0.7834 0.6061 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9433 -0.4713 1.8193 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2348 -2.2309 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7425 -2.3566 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0379 -1.3803 -0.3357 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1840 -1.9266 -1.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 -1.3419 0.2175 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4401 -0.6611 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8158 -0.7599 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6557 1.3236 -1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9264 0.7844 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7157 2.0932 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7555 2.0653 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2847 2.2105 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9119 -1.3485 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0277 0.7566 -2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0584 1.9852 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3845 -0.0645 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0928 0.6791 -2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -0.3290 -2.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 -1.0603 -1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9626 2.2051 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5582 2.8022 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2071 2.2226 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1422 2.4971 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0367 0.0629 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0399 1.5870 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9074 1.9734 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0233 0.3024 1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1101 0.8114 2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 -0.9139 2.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4671 -0.4012 2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6888 -2.5846 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9009 -1.6921 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5064 -2.3334 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9171 -1.2783 2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 -2.5584 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 -2.8861 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 -3.3862 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4064 -2.3226 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9724 -2.7342 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 -1.2071 -2.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7319 -2.4783 -2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8491 -1.4872 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2227 -1.6125 1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 10 14 1 0 14 15 1 0 15 16 1 1 15 17 1 0 17 18 1 6 17 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 2 0 22 27 1 0 27 28 1 1 27 29 1 0 27 30 1 0 30 31 1 1 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 6 34 36 1 0 6 37 1 0 37 38 2 0 38 3 1 0 13 7 1 0 34 15 1 0 36 9 1 0 30 17 1 0 1 39 1 0 1 40 1 0 1 41 1 0 4 42 1 0 5 43 1 0 8 44 1 0 14 45 1 0 14 46 1 0 16 47 1 0 18 48 1 0 18 49 1 0 18 50 1 0 19 51 1 6 20 52 1 0 21 53 1 0 21 54 1 0 22 55 1 6 25 56 1 0 25 57 1 0 25 58 1 0 28 59 1 0 28 60 1 0 28 61 1 0 29 62 1 0 29 63 1 0 29 64 1 0 31 65 1 0 32 66 1 0 32 67 1 0 33 68 1 0 33 69 1 0 35 70 1 0 35 71 1 0 35 72 1 0 37 73 1 0 38 74 1 0 M END 3D SDF for NP0003206 (Arisugacin H)Mrv1652306242117463D 74 78 0 0 0 0 999 V2000 -10.8832 1.1544 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9732 0.1487 0.4779 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6174 0.2454 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0671 1.3128 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7187 1.3939 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9120 0.3964 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4594 0.4686 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5834 -0.4881 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2101 -0.3600 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7149 0.7185 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6733 1.6360 -1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 2.6549 -2.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9430 1.4837 -1.1044 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 0.8958 -1.2443 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4938 0.0198 -0.2939 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2004 0.5224 0.9979 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9885 0.1033 -0.4446 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4778 -0.1695 -1.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 1.5345 -0.0904 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9124 1.8641 1.1772 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8819 1.7318 -0.1489 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6911 0.4883 0.0070 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8936 0.8861 0.6879 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1461 0.7302 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3714 1.1638 0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2460 0.2069 -0.9789 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0532 -0.5728 0.8322 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3715 -0.2532 2.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8071 -1.8802 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6046 -0.7834 0.6061 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9433 -0.4713 1.8193 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2348 -2.2309 0.3192 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7425 -2.3566 0.4772 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0379 -1.3803 -0.3357 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1840 -1.9266 -1.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 -1.3419 0.2175 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4401 -0.6611 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8158 -0.7599 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6557 1.3236 -1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9264 0.7844 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7157 2.0932 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7555 2.0653 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2847 2.2105 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9119 -1.3485 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0277 0.7566 -2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0584 1.9852 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3845 -0.0645 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0928 0.6791 -2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -0.3290 -2.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 -1.0603 -1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9626 2.2051 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5582 2.8022 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2071 2.2226 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1422 2.4971 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0367 0.0629 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0399 1.5870 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9074 1.9734 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0233 0.3024 1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1101 0.8114 2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 -0.9139 2.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4671 -0.4012 2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6888 -2.5846 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9009 -1.6921 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5064 -2.3334 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9171 -1.2783 2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 -2.5584 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 -2.8861 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 -3.3862 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4064 -2.3226 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9724 -2.7342 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 -1.2071 -2.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7319 -2.4783 -2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8491 -1.4872 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2227 -1.6125 1.2827 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 22 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 6 0 0 0 34 36 1 0 0 0 0 6 37 1 0 0 0 0 37 38 2 0 0 0 0 38 3 1 0 0 0 0 13 7 1 0 0 0 0 34 15 1 0 0 0 0 36 9 1 0 0 0 0 30 17 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 8 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 16 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 6 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 6 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 M END > <DATABASE_ID> NP0003206 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2(O[H])C([H])([H])C([H])([H])[C@]3(OC4=C(C(=O)OC(=C4[H])C4=C([H])C([H])=C(OC([H])([H])[H])C([H])=C4[H])C([H])([H])[C@]3(O[H])[C@@]12C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C29H36O9/c1-16(30)36-23-14-22(31)27(5)28(33,25(23,2)3)12-11-26(4)29(27,34)15-19-21(38-26)13-20(37-24(19)32)17-7-9-18(35-6)10-8-17/h7-10,13,22-23,31,33-34H,11-12,14-15H2,1-6H3/t22-,23+,26+,27-,28+,29+/m0/s1 > <INCHI_KEY> IEHWJHMZQDRWLL-SAQJKEKHSA-N > <FORMULA> C29H36O9 > <MOLECULAR_WEIGHT> 528.598 > <EXACT_MASS> 528.235932739 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 74 > <JCHEM_AVERAGE_POLARIZABILITY> 57.151074123729884 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (5aR,7aR,9R,11S,11aS,11bS)-7a,11,11b-trihydroxy-3-(4-methoxyphenyl)-5a,8,8,11a-tetramethyl-1-oxo-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-9-yl acetate > <ALOGPS_LOGP> 2.36 > <JCHEM_LOGP> 1.3965868973333322 > <ALOGPS_LOGS> -4.07 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.88313966517163 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.98624836022482 > <JCHEM_PKA_STRONGEST_BASIC> -3.0422358717139755 > <JCHEM_POLAR_SURFACE_AREA> 131.75000000000003 > <JCHEM_REFRACTIVITY> 137.76909999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.51e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (5aR,7aR,9R,11S,11aS,11bS)-7a,11,11b-trihydroxy-3-(4-methoxyphenyl)-5a,8,8,11a-tetramethyl-1-oxo-6,7,9,10,11,12-hexahydro-2,5-dioxatetraphen-9-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003206 (Arisugacin H)RDKit 3D 74 78 0 0 0 0 0 0 0 0999 V2000 -10.8832 1.1544 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9732 0.1487 0.4779 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6174 0.2454 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0671 1.3128 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7187 1.3939 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9120 0.3964 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4594 0.4686 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5834 -0.4881 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2101 -0.3600 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7149 0.7185 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6733 1.6360 -1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 2.6549 -2.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9430 1.4837 -1.1044 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 0.8958 -1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4938 0.0198 -0.2939 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2004 0.5224 0.9979 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9885 0.1033 -0.4446 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4778 -0.1695 -1.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 1.5345 -0.0904 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9124 1.8641 1.1772 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8819 1.7318 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6911 0.4883 0.0070 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8936 0.8861 0.6879 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1461 0.7302 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3714 1.1638 0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2460 0.2069 -0.9789 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0532 -0.5728 0.8322 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3715 -0.2532 2.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8071 -1.8802 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6046 -0.7834 0.6061 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9433 -0.4713 1.8193 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2348 -2.2309 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7425 -2.3566 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0379 -1.3803 -0.3357 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1840 -1.9266 -1.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 -1.3419 0.2175 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4401 -0.6611 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8158 -0.7599 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6557 1.3236 -1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9264 0.7844 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7157 2.0932 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7555 2.0653 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2847 2.2105 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9119 -1.3485 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0277 0.7566 -2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0584 1.9852 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3845 -0.0645 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0928 0.6791 -2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -0.3290 -2.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 -1.0603 -1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9626 2.2051 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5582 2.8022 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2071 2.2226 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1422 2.4971 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0367 0.0629 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0399 1.5870 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9074 1.9734 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0233 0.3024 1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1101 0.8114 2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 -0.9139 2.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4671 -0.4012 2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6888 -2.5846 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9009 -1.6921 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5064 -2.3334 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9171 -1.2783 2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 -2.5584 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 -2.8861 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 -3.3862 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4064 -2.3226 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9724 -2.7342 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 -1.2071 -2.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7319 -2.4783 -2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8491 -1.4872 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2227 -1.6125 1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 10 14 1 0 14 15 1 0 15 16 1 1 15 17 1 0 17 18 1 6 17 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 2 0 22 27 1 0 27 28 1 1 27 29 1 0 27 30 1 0 30 31 1 1 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 6 34 36 1 0 6 37 1 0 37 38 2 0 38 3 1 0 13 7 1 0 34 15 1 0 36 9 1 0 30 17 1 0 1 39 1 0 1 40 1 0 1 41 1 0 4 42 1 0 5 43 1 0 8 44 1 0 14 45 1 0 14 46 1 0 16 47 1 0 18 48 1 0 18 49 1 0 18 50 1 0 19 51 1 6 20 52 1 0 21 53 1 0 21 54 1 0 22 55 1 6 25 56 1 0 25 57 1 0 25 58 1 0 28 59 1 0 28 60 1 0 28 61 1 0 29 62 1 0 29 63 1 0 29 64 1 0 31 65 1 0 32 66 1 0 32 67 1 0 33 68 1 0 33 69 1 0 35 70 1 0 35 71 1 0 35 72 1 0 37 73 1 0 38 74 1 0 M END PDB for NP0003206 (Arisugacin H)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 -10.883 1.154 0.007 0.00 0.00 C+0 HETATM 2 O UNK 0 -9.973 0.149 0.478 0.00 0.00 O+0 HETATM 3 C UNK 0 -8.617 0.245 0.242 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.067 1.313 -0.459 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.719 1.394 -0.685 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.912 0.396 -0.205 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.459 0.469 -0.439 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.583 -0.488 0.008 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.210 -0.360 -0.248 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.715 0.719 -0.948 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.673 1.636 -1.361 0.00 0.00 C+0 HETATM 12 O UNK 0 -2.316 2.655 -2.008 0.00 0.00 O+0 HETATM 13 O UNK 0 -3.943 1.484 -1.104 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.262 0.896 -1.244 0.00 0.00 C+0 HETATM 15 C UNK 0 0.494 0.020 -0.294 0.00 0.00 C+0 HETATM 16 O UNK 0 0.200 0.522 0.998 0.00 0.00 O+0 HETATM 17 C UNK 0 1.988 0.103 -0.445 0.00 0.00 C+0 HETATM 18 C UNK 0 2.478 -0.170 -1.825 0.00 0.00 C+0 HETATM 19 C UNK 0 2.406 1.535 -0.090 0.00 0.00 C+0 HETATM 20 O UNK 0 1.912 1.864 1.177 0.00 0.00 O+0 HETATM 21 C UNK 0 3.882 1.732 -0.149 0.00 0.00 C+0 HETATM 22 C UNK 0 4.691 0.488 0.007 0.00 0.00 C+0 HETATM 23 O UNK 0 5.894 0.886 0.688 0.00 0.00 O+0 HETATM 24 C UNK 0 7.146 0.730 0.166 0.00 0.00 C+0 HETATM 25 C UNK 0 8.371 1.164 0.920 0.00 0.00 C+0 HETATM 26 O UNK 0 7.246 0.207 -0.979 0.00 0.00 O+0 HETATM 27 C UNK 0 4.053 -0.573 0.832 0.00 0.00 C+0 HETATM 28 C UNK 0 4.372 -0.253 2.300 0.00 0.00 C+0 HETATM 29 C UNK 0 4.807 -1.880 0.549 0.00 0.00 C+0 HETATM 30 C UNK 0 2.605 -0.783 0.606 0.00 0.00 C+0 HETATM 31 O UNK 0 1.943 -0.471 1.819 0.00 0.00 O+0 HETATM 32 C UNK 0 2.235 -2.231 0.319 0.00 0.00 C+0 HETATM 33 C UNK 0 0.743 -2.357 0.477 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.038 -1.380 -0.336 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.184 -1.927 -1.732 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.363 -1.342 0.218 0.00 0.00 O+0 HETATM 37 C UNK 0 -6.440 -0.661 0.487 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.816 -0.760 0.727 0.00 0.00 C+0 HETATM 39 H UNK 0 -10.656 1.324 -1.084 0.00 0.00 H+0 HETATM 40 H UNK 0 -11.926 0.784 0.060 0.00 0.00 H+0 HETATM 41 H UNK 0 -10.716 2.093 0.551 0.00 0.00 H+0 HETATM 42 H UNK 0 -8.755 2.065 -0.811 0.00 0.00 H+0 HETATM 43 H UNK 0 -6.285 2.211 -1.223 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.912 -1.349 0.558 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.028 0.757 -2.297 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.058 1.985 -1.022 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.385 -0.065 1.501 0.00 0.00 H+0 HETATM 48 H UNK 0 3.093 0.679 -2.247 0.00 0.00 H+0 HETATM 49 H UNK 0 1.674 -0.329 -2.575 0.00 0.00 H+0 HETATM 50 H UNK 0 3.141 -1.060 -1.908 0.00 0.00 H+0 HETATM 51 H UNK 0 1.963 2.205 -0.885 0.00 0.00 H+0 HETATM 52 H UNK 0 1.558 2.802 1.086 0.00 0.00 H+0 HETATM 53 H UNK 0 4.207 2.223 -1.112 0.00 0.00 H+0 HETATM 54 H UNK 0 4.142 2.497 0.639 0.00 0.00 H+0 HETATM 55 H UNK 0 5.037 0.063 -0.962 0.00 0.00 H+0 HETATM 56 H UNK 0 8.040 1.587 1.884 0.00 0.00 H+0 HETATM 57 H UNK 0 8.907 1.973 0.388 0.00 0.00 H+0 HETATM 58 H UNK 0 9.023 0.302 1.153 0.00 0.00 H+0 HETATM 59 H UNK 0 4.110 0.811 2.474 0.00 0.00 H+0 HETATM 60 H UNK 0 3.845 -0.914 2.984 0.00 0.00 H+0 HETATM 61 H UNK 0 5.467 -0.401 2.473 0.00 0.00 H+0 HETATM 62 H UNK 0 4.689 -2.585 1.420 0.00 0.00 H+0 HETATM 63 H UNK 0 5.901 -1.692 0.486 0.00 0.00 H+0 HETATM 64 H UNK 0 4.506 -2.333 -0.401 0.00 0.00 H+0 HETATM 65 H UNK 0 1.917 -1.278 2.412 0.00 0.00 H+0 HETATM 66 H UNK 0 2.499 -2.558 -0.683 0.00 0.00 H+0 HETATM 67 H UNK 0 2.702 -2.886 1.070 0.00 0.00 H+0 HETATM 68 H UNK 0 0.470 -3.386 0.101 0.00 0.00 H+0 HETATM 69 H UNK 0 0.406 -2.323 1.517 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.972 -2.734 -1.665 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.556 -1.207 -2.461 0.00 0.00 H+0 HETATM 72 H UNK 0 0.732 -2.478 -2.073 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.849 -1.487 0.895 0.00 0.00 H+0 HETATM 74 H UNK 0 -8.223 -1.613 1.283 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 1 3 CONECT 3 2 4 38 CONECT 4 3 5 42 CONECT 5 4 6 43 CONECT 6 5 7 37 CONECT 7 6 8 13 CONECT 8 7 9 44 CONECT 9 8 10 36 CONECT 10 9 11 14 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 7 CONECT 14 10 15 45 46 CONECT 15 14 16 17 34 CONECT 16 15 47 CONECT 17 15 18 19 30 CONECT 18 17 48 49 50 CONECT 19 17 20 21 51 CONECT 20 19 52 CONECT 21 19 22 53 54 CONECT 22 21 23 27 55 CONECT 23 22 24 CONECT 24 23 25 26 CONECT 25 24 56 57 58 CONECT 26 24 CONECT 27 22 28 29 30 CONECT 28 27 59 60 61 CONECT 29 27 62 63 64 CONECT 30 27 31 32 17 CONECT 31 30 65 CONECT 32 30 33 66 67 CONECT 33 32 34 68 69 CONECT 34 33 35 36 15 CONECT 35 34 70 71 72 CONECT 36 34 9 CONECT 37 6 38 73 CONECT 38 37 3 74 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 4 CONECT 43 5 CONECT 44 8 CONECT 45 14 CONECT 46 14 CONECT 47 16 CONECT 48 18 CONECT 49 18 CONECT 50 18 CONECT 51 19 CONECT 52 20 CONECT 53 21 CONECT 54 21 CONECT 55 22 CONECT 56 25 CONECT 57 25 CONECT 58 25 CONECT 59 28 CONECT 60 28 CONECT 61 28 CONECT 62 29 CONECT 63 29 CONECT 64 29 CONECT 65 31 CONECT 66 32 CONECT 67 32 CONECT 68 33 CONECT 69 33 CONECT 70 35 CONECT 71 35 CONECT 72 35 CONECT 73 37 CONECT 74 38 MASTER 0 0 0 0 0 0 0 0 74 0 156 0 END SMILES for NP0003206 (Arisugacin H)[H]O[C@@]1([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2(O[H])C([H])([H])C([H])([H])[C@]3(OC4=C(C(=O)OC(=C4[H])C4=C([H])C([H])=C(OC([H])([H])[H])C([H])=C4[H])C([H])([H])[C@]3(O[H])[C@@]12C([H])([H])[H])C([H])([H])[H] INCHI for NP0003206 (Arisugacin H)InChI=1S/C29H36O9/c1-16(30)36-23-14-22(31)27(5)28(33,25(23,2)3)12-11-26(4)29(27,34)15-19-21(38-26)13-20(37-24(19)32)17-7-9-18(35-6)10-8-17/h7-10,13,22-23,31,33-34H,11-12,14-15H2,1-6H3/t22-,23+,26+,27-,28+,29+/m0/s1 3D Structure for NP0003206 (Arisugacin H) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C29H36O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 528.5980 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 528.23593 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (5aR,7aR,9R,11S,11aS,11bS)-7a,11,11b-trihydroxy-3-(4-methoxyphenyl)-5a,8,8,11a-tetramethyl-1-oxo-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-9-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (5aR,7aR,9R,11S,11aS,11bS)-7a,11,11b-trihydroxy-3-(4-methoxyphenyl)-5a,8,8,11a-tetramethyl-1-oxo-6,7,9,10,11,12-hexahydro-2,5-dioxatetraphen-9-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=CC=C(C=C1)C1=CC2=C(C[C@@]3(O)[C@@](C)(CC[C@@]4(O)C(C)(C)[C@@H](C[C@H](O)[C@]34C)OC(C)=O)O2)C(=O)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H36O9/c1-16(30)36-23-14-22(31)27(5)28(33,25(23,2)3)12-11-26(4)29(27,34)15-19-21(38-26)13-20(37-24(19)32)17-7-9-18(35-6)10-8-17/h7-10,13,22-23,31,33-34H,11-12,14-15H2,1-6H3/t22-,23+,26+,27-,28+,29+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | IEHWJHMZQDRWLL-SAQJKEKHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Species Where Detected |
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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 | NPA004666 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8896264 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10720926 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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