Showing NP-Card for Arthripenoid C (NP0018180)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 02:46:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:27:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0018180 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Arthripenoid C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Arthripenoid C is found in Arthrinium. Based on a literature review very few articles have been published on Arthripenoid C. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0018180 (Arthripenoid C)Mrv1652307042107393D 83 86 0 0 0 0 999 V2000 -6.7934 2.2605 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0910 0.9304 -1.3611 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7418 0.1334 -1.1727 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7626 1.0504 -1.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5520 -0.1597 0.2303 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7123 -0.9692 0.6206 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5405 -0.5496 1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7346 -1.3922 1.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4037 0.5408 2.2445 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4314 -0.9546 0.8028 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6400 -2.3861 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 -0.6169 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6732 -0.8960 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 -0.7081 -1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0309 -1.0080 -2.7320 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4003 -0.2050 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8137 0.0713 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1003 -0.1277 1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 0.1782 2.5042 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1752 0.5796 1.5902 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 0.2058 1.4190 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5767 -1.2115 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 1.1696 2.3249 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7324 1.3148 2.0079 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1567 1.2171 0.5835 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4815 0.8640 0.5784 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0945 0.8529 -0.6556 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4840 0.2950 -0.4363 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2505 0.0076 -1.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4171 -1.0145 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 1.1537 0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3747 0.2207 -1.7650 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8523 0.2896 -1.6398 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3129 1.3458 -2.3342 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3991 0.1434 -0.2194 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8747 -1.2056 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 0.4387 0.0008 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9724 0.0277 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 -0.1697 -2.1939 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9866 3.1357 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7251 2.3645 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3952 2.3888 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1280 1.1618 -2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9180 0.3921 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8979 -0.7456 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 0.5416 -2.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2385 2.0000 -2.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0132 1.3959 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7091 0.7831 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5093 -0.7216 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4539 -2.1235 2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0078 -1.9814 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5011 -1.0817 1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0627 -2.3021 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3174 -2.9420 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6595 -2.8759 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3661 -1.3339 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7133 -1.3708 -3.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 0.5223 3.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 -1.5316 2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0946 -1.8907 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -1.2461 2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7961 2.1743 2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1519 0.8454 3.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 2.3743 2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4051 0.6957 2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9738 2.1838 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2613 1.9562 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9845 0.6468 -2.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3183 0.2454 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2699 -1.0826 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7442 -0.8357 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9931 -1.8489 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4267 -1.2682 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8856 2.0800 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 -0.7953 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6249 0.7943 -2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5156 -0.6423 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 1.2954 -3.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 -2.0127 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4234 -1.1024 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6972 -1.5671 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 1.6080 -0.0590 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 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 1 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 18 12 1 0 0 0 0 37 21 1 0 0 0 0 38 16 1 0 0 0 0 35 25 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 45 1 6 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 49 1 1 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 8 52 1 0 0 0 0 10 53 1 1 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 13 57 1 0 0 0 0 15 58 1 0 0 0 0 19 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 6 0 0 0 27 68 1 6 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 78 1 6 0 0 0 34 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 83 1 1 0 0 0 M END 3D MOL for NP0018180 (Arthripenoid C)RDKit 3D 83 86 0 0 0 0 0 0 0 0999 V2000 -6.7934 2.2605 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0910 0.9304 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7418 0.1334 -1.1727 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7626 1.0504 -1.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5520 -0.1597 0.2303 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7123 -0.9692 0.6206 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5405 -0.5496 1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7346 -1.3922 1.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4037 0.5408 2.2445 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4314 -0.9546 0.8028 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6400 -2.3861 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 -0.6169 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6732 -0.8960 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 -0.7081 -1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0309 -1.0080 -2.7320 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4003 -0.2050 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8137 0.0713 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1003 -0.1277 1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 0.1782 2.5042 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1752 0.5796 1.5902 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 0.2058 1.4190 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5767 -1.2115 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 1.1696 2.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7324 1.3148 2.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1567 1.2171 0.5835 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4815 0.8640 0.5784 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0945 0.8529 -0.6556 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4840 0.2950 -0.4363 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2505 0.0076 -1.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4171 -1.0145 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 1.1537 0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3747 0.2207 -1.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8523 0.2896 -1.6398 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3129 1.3458 -2.3342 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3991 0.1434 -0.2194 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8747 -1.2056 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 0.4387 0.0008 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9724 0.0277 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 -0.1697 -2.1939 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9866 3.1357 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7251 2.3645 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3952 2.3888 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1280 1.1618 -2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9180 0.3921 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8979 -0.7456 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 0.5416 -2.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2385 2.0000 -2.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0132 1.3959 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7091 0.7831 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5093 -0.7216 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4539 -2.1235 2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0078 -1.9814 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5011 -1.0817 1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0627 -2.3021 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3174 -2.9420 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6595 -2.8759 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3661 -1.3339 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7133 -1.3708 -3.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 0.5223 3.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 -1.5316 2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0946 -1.8907 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -1.2461 2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7961 2.1743 2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1519 0.8454 3.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 2.3743 2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4051 0.6957 2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9738 2.1838 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2613 1.9562 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9845 0.6468 -2.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3183 0.2454 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2699 -1.0826 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7442 -0.8357 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9931 -1.8489 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4267 -1.2682 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8856 2.0800 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 -0.7953 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6249 0.7943 -2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5156 -0.6423 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 1.2954 -3.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 -2.0127 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4234 -1.1024 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6972 -1.5671 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 1.6080 -0.0590 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 5 10 1 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 17 20 1 0 20 21 1 0 21 22 1 1 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 28 31 1 1 27 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 1 35 37 1 0 37 38 1 0 38 39 2 0 18 12 1 0 37 21 1 0 38 16 1 0 35 25 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 0 2 44 1 0 3 45 1 6 4 46 1 0 4 47 1 0 4 48 1 0 5 49 1 1 8 50 1 0 8 51 1 0 8 52 1 0 10 53 1 1 11 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 15 58 1 0 19 59 1 0 22 60 1 0 22 61 1 0 22 62 1 0 23 63 1 0 23 64 1 0 24 65 1 0 24 66 1 0 25 67 1 6 27 68 1 6 29 69 1 0 29 70 1 0 29 71 1 0 30 72 1 0 30 73 1 0 30 74 1 0 31 75 1 0 32 76 1 0 32 77 1 0 33 78 1 6 34 79 1 0 36 80 1 0 36 81 1 0 36 82 1 0 37 83 1 1 M END 3D SDF for NP0018180 (Arthripenoid C)Mrv1652307042107393D 83 86 0 0 0 0 999 V2000 -6.7934 2.2605 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0910 0.9304 -1.3611 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7418 0.1334 -1.1727 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7626 1.0504 -1.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5520 -0.1597 0.2303 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7123 -0.9692 0.6206 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5405 -0.5496 1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7346 -1.3922 1.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4037 0.5408 2.2445 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4314 -0.9546 0.8028 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6400 -2.3861 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 -0.6169 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6732 -0.8960 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 -0.7081 -1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0309 -1.0080 -2.7320 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4003 -0.2050 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8137 0.0713 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1003 -0.1277 1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 0.1782 2.5042 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1752 0.5796 1.5902 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 0.2058 1.4190 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5767 -1.2115 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 1.1696 2.3249 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7324 1.3148 2.0079 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1567 1.2171 0.5835 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4815 0.8640 0.5784 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0945 0.8529 -0.6556 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4840 0.2950 -0.4363 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2505 0.0076 -1.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4171 -1.0145 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 1.1537 0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3747 0.2207 -1.7650 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8523 0.2896 -1.6398 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3129 1.3458 -2.3342 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3991 0.1434 -0.2194 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8747 -1.2056 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 0.4387 0.0008 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9724 0.0277 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 -0.1697 -2.1939 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9866 3.1357 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7251 2.3645 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3952 2.3888 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1280 1.1618 -2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9180 0.3921 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8979 -0.7456 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 0.5416 -2.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2385 2.0000 -2.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0132 1.3959 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7091 0.7831 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5093 -0.7216 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4539 -2.1235 2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0078 -1.9814 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5011 -1.0817 1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0627 -2.3021 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3174 -2.9420 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6595 -2.8759 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3661 -1.3339 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7133 -1.3708 -3.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 0.5223 3.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 -1.5316 2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0946 -1.8907 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -1.2461 2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7961 2.1743 2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1519 0.8454 3.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 2.3743 2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4051 0.6957 2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9738 2.1838 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2613 1.9562 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9845 0.6468 -2.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3183 0.2454 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2699 -1.0826 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7442 -0.8357 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9931 -1.8489 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4267 -1.2682 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8856 2.0800 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 -0.7953 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6249 0.7943 -2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5156 -0.6423 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 1.2954 -3.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 -2.0127 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4234 -1.1024 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6972 -1.5671 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 1.6080 -0.0590 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 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 1 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 18 12 1 0 0 0 0 37 21 1 0 0 0 0 38 16 1 0 0 0 0 35 25 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 45 1 6 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 49 1 1 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 8 52 1 0 0 0 0 10 53 1 1 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 13 57 1 0 0 0 0 15 58 1 0 0 0 0 19 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 6 0 0 0 27 68 1 6 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 78 1 6 0 0 0 34 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 83 1 1 0 0 0 M END > <DATABASE_ID> NP0018180 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C2C(O[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])O[C@]([H])(C([H])([H])[C@]([H])(O[H])[C@]4(C([H])([H])[H])[C@@]3([H])C2=O)C(O[H])(C([H])([H])[H])C([H])([H])[H])=C(O[H])C(=C1[H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H44O9/c1-9-14(2)25(37-16(4)31)15(3)17-12-18(32)22-24(35)27-29(7,39-26(22)23(17)34)11-10-20-30(27,8)19(33)13-21(38-20)28(5,6)36/h12,14-15,19-21,25,27,32-34,36H,9-11,13H2,1-8H3/t14-,15+,19+,20-,21-,25-,27+,29-,30+/m1/s1 > <INCHI_KEY> MKMYURSOEXVLLJ-FUKRGMDHSA-N > <FORMULA> C30H44O9 > <MOLECULAR_WEIGHT> 548.673 > <EXACT_MASS> 548.298532997 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 83 > <JCHEM_AVERAGE_POLARIZABILITY> 60.60808485984231 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R,4R)-2-[(2R,4S,4aS,4bR,10aR,12aR)-4,6,9-trihydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-5-oxo-2,3,4,4a,4b,5,10a,11,12,12a-decahydro-1,10-dioxatetraphen-8-yl]-4-methylhexan-3-yl acetate > <ALOGPS_LOGP> 3.93 > <JCHEM_LOGP> 3.9076140116666673 > <ALOGPS_LOGS> -4.01 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.066876391023195 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.07253673941127 > <JCHEM_PKA_STRONGEST_BASIC> -3.0117925299022037 > <JCHEM_POLAR_SURFACE_AREA> 142.75000000000003 > <JCHEM_REFRACTIVITY> 143.841 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.42e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3R,4R)-2-[(2R,4S,4aS,4bR,10aR,12aR)-4,6,9-trihydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-5-oxo-3,4,4b,11,12,12a-hexahydro-2H-1,10-dioxatetraphen-8-yl]-4-methylhexan-3-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0018180 (Arthripenoid C)RDKit 3D 83 86 0 0 0 0 0 0 0 0999 V2000 -6.7934 2.2605 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0910 0.9304 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7418 0.1334 -1.1727 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7626 1.0504 -1.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5520 -0.1597 0.2303 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7123 -0.9692 0.6206 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5405 -0.5496 1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7346 -1.3922 1.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4037 0.5408 2.2445 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4314 -0.9546 0.8028 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6400 -2.3861 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 -0.6169 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6732 -0.8960 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 -0.7081 -1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0309 -1.0080 -2.7320 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4003 -0.2050 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8137 0.0713 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1003 -0.1277 1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 0.1782 2.5042 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1752 0.5796 1.5902 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 0.2058 1.4190 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5767 -1.2115 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 1.1696 2.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7324 1.3148 2.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1567 1.2171 0.5835 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4815 0.8640 0.5784 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0945 0.8529 -0.6556 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4840 0.2950 -0.4363 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2505 0.0076 -1.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4171 -1.0145 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 1.1537 0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3747 0.2207 -1.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8523 0.2896 -1.6398 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3129 1.3458 -2.3342 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3991 0.1434 -0.2194 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8747 -1.2056 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 0.4387 0.0008 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9724 0.0277 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 -0.1697 -2.1939 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9866 3.1357 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7251 2.3645 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3952 2.3888 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1280 1.1618 -2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9180 0.3921 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8979 -0.7456 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 0.5416 -2.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2385 2.0000 -2.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0132 1.3959 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7091 0.7831 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5093 -0.7216 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4539 -2.1235 2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0078 -1.9814 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5011 -1.0817 1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0627 -2.3021 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3174 -2.9420 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6595 -2.8759 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3661 -1.3339 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7133 -1.3708 -3.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 0.5223 3.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 -1.5316 2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0946 -1.8907 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -1.2461 2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7961 2.1743 2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1519 0.8454 3.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 2.3743 2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4051 0.6957 2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9738 2.1838 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2613 1.9562 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9845 0.6468 -2.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3183 0.2454 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2699 -1.0826 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7442 -0.8357 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9931 -1.8489 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4267 -1.2682 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8856 2.0800 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 -0.7953 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6249 0.7943 -2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5156 -0.6423 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 1.2954 -3.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 -2.0127 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4234 -1.1024 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6972 -1.5671 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 1.6080 -0.0590 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 5 10 1 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 17 20 1 0 20 21 1 0 21 22 1 1 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 28 31 1 1 27 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 1 35 37 1 0 37 38 1 0 38 39 2 0 18 12 1 0 37 21 1 0 38 16 1 0 35 25 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 0 2 44 1 0 3 45 1 6 4 46 1 0 4 47 1 0 4 48 1 0 5 49 1 1 8 50 1 0 8 51 1 0 8 52 1 0 10 53 1 1 11 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 15 58 1 0 19 59 1 0 22 60 1 0 22 61 1 0 22 62 1 0 23 63 1 0 23 64 1 0 24 65 1 0 24 66 1 0 25 67 1 6 27 68 1 6 29 69 1 0 29 70 1 0 29 71 1 0 30 72 1 0 30 73 1 0 30 74 1 0 31 75 1 0 32 76 1 0 32 77 1 0 33 78 1 6 34 79 1 0 36 80 1 0 36 81 1 0 36 82 1 0 37 83 1 1 M END PDB for NP0018180 (Arthripenoid C)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -6.793 2.260 -0.654 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.091 0.930 -1.361 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.742 0.133 -1.173 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.763 1.050 -1.860 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.552 -0.160 0.230 0.00 0.00 C+0 HETATM 6 O UNK 0 -6.712 -0.969 0.621 0.00 0.00 O+0 HETATM 7 C UNK 0 -7.540 -0.550 1.592 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.735 -1.392 1.973 0.00 0.00 C+0 HETATM 9 O UNK 0 -7.404 0.541 2.244 0.00 0.00 O+0 HETATM 10 C UNK 0 -4.431 -0.955 0.803 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.640 -2.386 0.172 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.065 -0.617 0.335 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.673 -0.896 -0.940 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.367 -0.708 -1.420 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.031 -1.008 -2.732 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.400 -0.205 -0.537 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.814 0.071 0.751 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.100 -0.128 1.184 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.400 0.178 2.504 0.00 0.00 O+0 HETATM 20 O UNK 0 0.175 0.580 1.590 0.00 0.00 O+0 HETATM 21 C UNK 0 1.537 0.206 1.419 0.00 0.00 C+0 HETATM 22 C UNK 0 1.577 -1.212 1.913 0.00 0.00 C+0 HETATM 23 C UNK 0 2.303 1.170 2.325 0.00 0.00 C+0 HETATM 24 C UNK 0 3.732 1.315 2.008 0.00 0.00 C+0 HETATM 25 C UNK 0 4.157 1.217 0.584 0.00 0.00 C+0 HETATM 26 O UNK 0 5.481 0.864 0.578 0.00 0.00 O+0 HETATM 27 C UNK 0 6.095 0.853 -0.656 0.00 0.00 C+0 HETATM 28 C UNK 0 7.484 0.295 -0.436 0.00 0.00 C+0 HETATM 29 C UNK 0 8.251 0.008 -1.679 0.00 0.00 C+0 HETATM 30 C UNK 0 7.417 -1.014 0.354 0.00 0.00 C+0 HETATM 31 O UNK 0 8.206 1.154 0.424 0.00 0.00 O+0 HETATM 32 C UNK 0 5.375 0.221 -1.765 0.00 0.00 C+0 HETATM 33 C UNK 0 3.852 0.290 -1.640 0.00 0.00 C+0 HETATM 34 O UNK 0 3.313 1.346 -2.334 0.00 0.00 O+0 HETATM 35 C UNK 0 3.399 0.143 -0.219 0.00 0.00 C+0 HETATM 36 C UNK 0 3.875 -1.206 0.243 0.00 0.00 C+0 HETATM 37 C UNK 0 1.963 0.439 0.001 0.00 0.00 C+0 HETATM 38 C UNK 0 0.972 0.028 -0.941 0.00 0.00 C+0 HETATM 39 O UNK 0 1.167 -0.170 -2.194 0.00 0.00 O+0 HETATM 40 H UNK 0 -6.987 3.136 -1.349 0.00 0.00 H+0 HETATM 41 H UNK 0 -5.725 2.365 -0.377 0.00 0.00 H+0 HETATM 42 H UNK 0 -7.395 2.389 0.267 0.00 0.00 H+0 HETATM 43 H UNK 0 -7.128 1.162 -2.429 0.00 0.00 H+0 HETATM 44 H UNK 0 -7.918 0.392 -0.926 0.00 0.00 H+0 HETATM 45 H UNK 0 -5.898 -0.746 -1.842 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.266 0.542 -2.716 0.00 0.00 H+0 HETATM 47 H UNK 0 -5.239 2.000 -2.246 0.00 0.00 H+0 HETATM 48 H UNK 0 -4.013 1.396 -1.150 0.00 0.00 H+0 HETATM 49 H UNK 0 -5.709 0.783 0.875 0.00 0.00 H+0 HETATM 50 H UNK 0 -9.509 -0.722 2.324 0.00 0.00 H+0 HETATM 51 H UNK 0 -8.454 -2.123 2.764 0.00 0.00 H+0 HETATM 52 H UNK 0 -9.008 -1.981 1.067 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.501 -1.082 1.853 0.00 0.00 H+0 HETATM 54 H UNK 0 -5.063 -2.302 -0.835 0.00 0.00 H+0 HETATM 55 H UNK 0 -5.317 -2.942 0.829 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.660 -2.876 0.181 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.366 -1.334 -1.675 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.713 -1.371 -3.386 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.706 0.522 3.142 0.00 0.00 H+0 HETATM 60 H UNK 0 2.508 -1.532 2.387 0.00 0.00 H+0 HETATM 61 H UNK 0 1.095 -1.891 1.213 0.00 0.00 H+0 HETATM 62 H UNK 0 0.849 -1.246 2.816 0.00 0.00 H+0 HETATM 63 H UNK 0 1.796 2.174 2.187 0.00 0.00 H+0 HETATM 64 H UNK 0 2.152 0.845 3.367 0.00 0.00 H+0 HETATM 65 H UNK 0 4.020 2.374 2.320 0.00 0.00 H+0 HETATM 66 H UNK 0 4.405 0.696 2.677 0.00 0.00 H+0 HETATM 67 H UNK 0 3.974 2.184 0.042 0.00 0.00 H+0 HETATM 68 H UNK 0 6.261 1.956 -0.924 0.00 0.00 H+0 HETATM 69 H UNK 0 7.984 0.647 -2.539 0.00 0.00 H+0 HETATM 70 H UNK 0 9.318 0.245 -1.458 0.00 0.00 H+0 HETATM 71 H UNK 0 8.270 -1.083 -1.967 0.00 0.00 H+0 HETATM 72 H UNK 0 6.744 -0.836 1.215 0.00 0.00 H+0 HETATM 73 H UNK 0 6.993 -1.849 -0.240 0.00 0.00 H+0 HETATM 74 H UNK 0 8.427 -1.268 0.761 0.00 0.00 H+0 HETATM 75 H UNK 0 7.886 2.080 0.166 0.00 0.00 H+0 HETATM 76 H UNK 0 5.745 -0.795 -1.964 0.00 0.00 H+0 HETATM 77 H UNK 0 5.625 0.794 -2.707 0.00 0.00 H+0 HETATM 78 H UNK 0 3.516 -0.642 -2.190 0.00 0.00 H+0 HETATM 79 H UNK 0 3.727 1.295 -3.254 0.00 0.00 H+0 HETATM 80 H UNK 0 3.142 -2.013 0.177 0.00 0.00 H+0 HETATM 81 H UNK 0 4.423 -1.102 1.195 0.00 0.00 H+0 HETATM 82 H UNK 0 4.697 -1.567 -0.465 0.00 0.00 H+0 HETATM 83 H UNK 0 1.940 1.608 -0.059 0.00 0.00 H+0 CONECT 1 2 40 41 42 CONECT 2 1 3 43 44 CONECT 3 2 4 5 45 CONECT 4 3 46 47 48 CONECT 5 3 6 10 49 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 50 51 52 CONECT 9 7 CONECT 10 5 11 12 53 CONECT 11 10 54 55 56 CONECT 12 10 13 18 CONECT 13 12 14 57 CONECT 14 13 15 16 CONECT 15 14 58 CONECT 16 14 17 38 CONECT 17 16 18 20 CONECT 18 17 19 12 CONECT 19 18 59 CONECT 20 17 21 CONECT 21 20 22 23 37 CONECT 22 21 60 61 62 CONECT 23 21 24 63 64 CONECT 24 23 25 65 66 CONECT 25 24 26 35 67 CONECT 26 25 27 CONECT 27 26 28 32 68 CONECT 28 27 29 30 31 CONECT 29 28 69 70 71 CONECT 30 28 72 73 74 CONECT 31 28 75 CONECT 32 27 33 76 77 CONECT 33 32 34 35 78 CONECT 34 33 79 CONECT 35 33 36 37 25 CONECT 36 35 80 81 82 CONECT 37 35 38 21 83 CONECT 38 37 39 16 CONECT 39 38 CONECT 40 1 CONECT 41 1 CONECT 42 1 CONECT 43 2 CONECT 44 2 CONECT 45 3 CONECT 46 4 CONECT 47 4 CONECT 48 4 CONECT 49 5 CONECT 50 8 CONECT 51 8 CONECT 52 8 CONECT 53 10 CONECT 54 11 CONECT 55 11 CONECT 56 11 CONECT 57 13 CONECT 58 15 CONECT 59 19 CONECT 60 22 CONECT 61 22 CONECT 62 22 CONECT 63 23 CONECT 64 23 CONECT 65 24 CONECT 66 24 CONECT 67 25 CONECT 68 27 CONECT 69 29 CONECT 70 29 CONECT 71 29 CONECT 72 30 CONECT 73 30 CONECT 74 30 CONECT 75 31 CONECT 76 32 CONECT 77 32 CONECT 78 33 CONECT 79 34 CONECT 80 36 CONECT 81 36 CONECT 82 36 CONECT 83 37 MASTER 0 0 0 0 0 0 0 0 83 0 172 0 END SMILES for NP0018180 (Arthripenoid C)[H]OC1=C2C(O[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])O[C@]([H])(C([H])([H])[C@]([H])(O[H])[C@]4(C([H])([H])[H])[C@@]3([H])C2=O)C(O[H])(C([H])([H])[H])C([H])([H])[H])=C(O[H])C(=C1[H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0018180 (Arthripenoid C)InChI=1S/C30H44O9/c1-9-14(2)25(37-16(4)31)15(3)17-12-18(32)22-24(35)27-29(7,39-26(22)23(17)34)11-10-20-30(27,8)19(33)13-21(38-20)28(5,6)36/h12,14-15,19-21,25,27,32-34,36H,9-11,13H2,1-8H3/t14-,15+,19+,20-,21-,25-,27+,29-,30+/m1/s1 3D Structure for NP0018180 (Arthripenoid C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H44O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 548.6730 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 548.29853 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3R,4R)-2-[(2R,4S,4aS,4bR,10aR,12aR)-4,6,9-trihydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-5-oxo-2,3,4,4a,4b,5,10a,11,12,12a-decahydro-1,10-dioxatetraphen-8-yl]-4-methylhexan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3R,4R)-2-[(2R,4S,4aS,4bR,10aR,12aR)-4,6,9-trihydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-5-oxo-3,4,4b,11,12,12a-hexahydro-2H-1,10-dioxatetraphen-8-yl]-4-methylhexan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@@](C)(CC)[C@@]([H])(OC(C)=O)[C@@]([H])(C)C1=CC(O)=C2C(=O)[C@@]3([H])[C@@](C)(CC[C@@]4([H])O[C@]([H])(C[C@]([H])(O)[C@]34C)C(C)(C)O)OC2=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H44O9/c1-9-14(2)25(37-16(4)31)15(3)17-12-18(32)22-24(35)27-29(7,39-26(22)23(17)34)11-10-20-30(27,8)19(33)13-21(38-20)28(5,6)36/h12,14-15,19-21,25,27,32-34,36H,9-11,13H2,1-8H3/t14-,15+,19+,20-,21-,25-,27+,29-,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MKMYURSOEXVLLJ-FUKRGMDHSA-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 | NPA024404 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78439907 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139591540 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |