Showing NP-Card for Mniopetal C (NP0022235)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:27:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:38:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0022235 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Mniopetal C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Mniopetal C is found in Mniopetalum sp. Based on a literature review very few articles have been published on Mniopetal C. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0022235 (Mniopetal C)Mrv1652306242105223D 65 67 0 0 0 0 999 V2000 7.2767 0.2084 -1.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8043 0.4324 -1.5678 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0364 -0.8945 -1.6002 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5767 -0.5440 -1.4085 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7038 -1.7790 -1.4211 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0532 -2.7500 -0.3431 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9309 -2.2051 1.0415 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2817 -3.2017 1.9338 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -1.6691 1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 -2.1598 2.2941 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9809 -0.6743 0.6040 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3026 -0.1400 0.8467 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2552 1.3109 1.2379 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6058 1.7424 1.7659 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4891 3.2714 1.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9069 1.2214 3.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6467 1.4806 0.7490 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0720 1.6705 1.2614 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8823 1.8538 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6147 1.1791 -1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4485 1.3943 -2.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3912 2.2177 -2.1952 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5091 0.2044 -1.1262 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2044 -1.1702 -1.1413 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4218 -2.0978 -1.8070 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 -1.4045 0.2306 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2155 -0.9340 0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8641 -1.4568 1.9958 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6257 0.1486 0.0957 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2302 -0.2919 -0.3087 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8301 0.4890 -1.3734 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5578 0.4862 -2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4866 -0.8746 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8098 0.8439 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5905 0.9687 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 1.0720 -2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4079 -1.5141 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2325 -1.3202 -2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 0.0752 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2776 0.0553 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6339 -1.5152 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9282 -2.2947 -2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3698 -3.6153 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1072 -3.0589 -0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6443 -1.3550 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -4.1073 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 -0.6948 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 1.4848 2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0613 1.9370 0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5064 3.4947 2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 3.6575 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 3.6895 2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9883 0.9710 3.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 0.3715 3.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6962 1.9839 3.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5234 2.2600 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4429 0.7725 1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0517 2.5779 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6955 2.5547 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2679 0.8672 -3.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 0.3218 -2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2221 -1.0950 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8173 -2.9942 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 -1.3804 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5345 -0.0777 -2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 29 27 1 1 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 12 1 0 0 0 0 29 17 1 0 0 0 0 29 23 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 6 0 0 0 8 46 1 0 0 0 0 12 47 1 1 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 6 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 21 60 1 0 0 0 0 23 61 1 6 0 0 0 24 62 1 6 0 0 0 25 63 1 0 0 0 0 30 64 1 6 0 0 0 31 65 1 0 0 0 0 M END 3D MOL for NP0022235 (Mniopetal C)RDKit 3D 65 67 0 0 0 0 0 0 0 0999 V2000 7.2767 0.2084 -1.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8043 0.4324 -1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0364 -0.8945 -1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5767 -0.5440 -1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7038 -1.7790 -1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0532 -2.7500 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 -2.2051 1.0415 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2817 -3.2017 1.9338 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -1.6691 1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 -2.1598 2.2941 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9809 -0.6743 0.6040 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3026 -0.1400 0.8467 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2552 1.3109 1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6058 1.7424 1.7659 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4891 3.2714 1.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9069 1.2214 3.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6467 1.4806 0.7490 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0720 1.6705 1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8823 1.8538 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6147 1.1791 -1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4485 1.3943 -2.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3912 2.2177 -2.1952 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5091 0.2044 -1.1262 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2044 -1.1702 -1.1413 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4218 -2.0978 -1.8070 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 -1.4045 0.2306 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2155 -0.9340 0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8641 -1.4568 1.9958 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6257 0.1486 0.0957 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2302 -0.2919 -0.3087 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8301 0.4890 -1.3734 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5578 0.4862 -2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4866 -0.8746 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8098 0.8439 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5905 0.9687 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 1.0720 -2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4079 -1.5141 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2325 -1.3202 -2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 0.0752 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2776 0.0553 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6339 -1.5152 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9282 -2.2947 -2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3698 -3.6153 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1072 -3.0589 -0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6443 -1.3550 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -4.1073 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 -0.6948 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 1.4848 2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0613 1.9370 0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5064 3.4947 2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 3.6575 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 3.6895 2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9883 0.9710 3.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 0.3715 3.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6962 1.9839 3.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5234 2.2600 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4429 0.7725 1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0517 2.5779 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6955 2.5547 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2679 0.8672 -3.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 0.3218 -2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2221 -1.0950 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8173 -2.9942 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 -1.3804 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5345 -0.0777 -2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 14 16 1 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 20 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 2 0 29 27 1 1 29 30 1 0 30 31 1 0 30 12 1 0 29 17 1 0 29 23 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 35 1 0 2 36 1 0 3 37 1 0 3 38 1 0 4 39 1 0 4 40 1 0 5 41 1 0 5 42 1 0 6 43 1 0 6 44 1 0 7 45 1 6 8 46 1 0 12 47 1 1 13 48 1 0 13 49 1 0 15 50 1 0 15 51 1 0 15 52 1 0 16 53 1 0 16 54 1 0 16 55 1 0 17 56 1 6 18 57 1 0 18 58 1 0 19 59 1 0 21 60 1 0 23 61 1 6 24 62 1 6 25 63 1 0 30 64 1 6 31 65 1 0 M END 3D SDF for NP0022235 (Mniopetal C)Mrv1652306242105223D 65 67 0 0 0 0 999 V2000 7.2767 0.2084 -1.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8043 0.4324 -1.5678 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0364 -0.8945 -1.6002 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5767 -0.5440 -1.4085 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7038 -1.7790 -1.4211 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0532 -2.7500 -0.3431 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9309 -2.2051 1.0415 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2817 -3.2017 1.9338 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -1.6691 1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 -2.1598 2.2941 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9809 -0.6743 0.6040 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3026 -0.1400 0.8467 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2552 1.3109 1.2379 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6058 1.7424 1.7659 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4891 3.2714 1.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9069 1.2214 3.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6467 1.4806 0.7490 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0720 1.6705 1.2614 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8823 1.8538 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6147 1.1791 -1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4485 1.3943 -2.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3912 2.2177 -2.1952 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5091 0.2044 -1.1262 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2044 -1.1702 -1.1413 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4218 -2.0978 -1.8070 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 -1.4045 0.2306 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2155 -0.9340 0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8641 -1.4568 1.9958 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6257 0.1486 0.0957 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2302 -0.2919 -0.3087 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8301 0.4890 -1.3734 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5578 0.4862 -2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4866 -0.8746 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8098 0.8439 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5905 0.9687 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 1.0720 -2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4079 -1.5141 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2325 -1.3202 -2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 0.0752 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2776 0.0553 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6339 -1.5152 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9282 -2.2947 -2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3698 -3.6153 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1072 -3.0589 -0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6443 -1.3550 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -4.1073 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 -0.6948 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 1.4848 2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0613 1.9370 0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5064 3.4947 2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 3.6575 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 3.6895 2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9883 0.9710 3.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 0.3715 3.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6962 1.9839 3.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5234 2.2600 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4429 0.7725 1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0517 2.5779 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6955 2.5547 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2679 0.8672 -3.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 0.3218 -2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2221 -1.0950 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8173 -2.9942 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 -1.3804 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5345 -0.0777 -2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 29 27 1 1 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 12 1 0 0 0 0 29 17 1 0 0 0 0 29 23 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 6 0 0 0 8 46 1 0 0 0 0 12 47 1 1 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 6 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 21 60 1 0 0 0 0 23 61 1 6 0 0 0 24 62 1 6 0 0 0 25 63 1 0 0 0 0 30 64 1 6 0 0 0 31 65 1 0 0 0 0 M END > <DATABASE_ID> NP0022235 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C(C([H])=O)[C@]3([H])[C@@]([H])(O[H])OC(=O)[C@]23[C@@]1([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C23H34O8/c1-4-5-6-7-8-14(25)19(27)30-15-11-22(2,3)16-10-9-13(12-24)17-20(28)31-21(29)23(16,17)18(15)26/h9,12,14-18,20,25-26,28H,4-8,10-11H2,1-3H3/t14-,15-,16-,17+,18-,20-,23+/m0/s1 > <INCHI_KEY> DSJKYHXDKAFGAJ-MCCJONFTSA-N > <FORMULA> C23H34O8 > <MOLECULAR_WEIGHT> 438.517 > <EXACT_MASS> 438.225368055 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 65 > <JCHEM_AVERAGE_POLARIZABILITY> 45.99739221226544 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (3S,6aS,9S,10R,10aR,10bS)-4-formyl-3,10-dihydroxy-7,7-dimethyl-1-oxo-1H,3H,6H,6aH,7H,8H,9H,10H,10bH-naphtho[1,8a-c]furan-9-yl (2S)-2-hydroxyoctanoate > <ALOGPS_LOGP> 2.30 > <JCHEM_LOGP> 1.9620981543333338 > <ALOGPS_LOGS> -3.08 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.69904742370596 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.842895285205866 > <JCHEM_PKA_STRONGEST_BASIC> -3.4805454213775295 > <JCHEM_POLAR_SURFACE_AREA> 130.35999999999999 > <JCHEM_REFRACTIVITY> 110.65519999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.64e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S,6aS,9S,10R,10aR,10bS)-4-formyl-3,10-dihydroxy-7,7-dimethyl-1-oxo-3H,6H,6aH,8H,9H,10H,10bH-naphtho[1,8a-c]furan-9-yl (2S)-2-hydroxyoctanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0022235 (Mniopetal C)RDKit 3D 65 67 0 0 0 0 0 0 0 0999 V2000 7.2767 0.2084 -1.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8043 0.4324 -1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0364 -0.8945 -1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5767 -0.5440 -1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7038 -1.7790 -1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0532 -2.7500 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 -2.2051 1.0415 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2817 -3.2017 1.9338 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -1.6691 1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 -2.1598 2.2941 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9809 -0.6743 0.6040 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3026 -0.1400 0.8467 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2552 1.3109 1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6058 1.7424 1.7659 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4891 3.2714 1.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9069 1.2214 3.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6467 1.4806 0.7490 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0720 1.6705 1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8823 1.8538 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6147 1.1791 -1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4485 1.3943 -2.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3912 2.2177 -2.1952 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5091 0.2044 -1.1262 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2044 -1.1702 -1.1413 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4218 -2.0978 -1.8070 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 -1.4045 0.2306 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2155 -0.9340 0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8641 -1.4568 1.9958 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6257 0.1486 0.0957 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2302 -0.2919 -0.3087 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8301 0.4890 -1.3734 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5578 0.4862 -2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4866 -0.8746 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8098 0.8439 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5905 0.9687 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 1.0720 -2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4079 -1.5141 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2325 -1.3202 -2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 0.0752 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2776 0.0553 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6339 -1.5152 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9282 -2.2947 -2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3698 -3.6153 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1072 -3.0589 -0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6443 -1.3550 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -4.1073 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 -0.6948 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 1.4848 2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0613 1.9370 0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5064 3.4947 2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 3.6575 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 3.6895 2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9883 0.9710 3.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 0.3715 3.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6962 1.9839 3.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5234 2.2600 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4429 0.7725 1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0517 2.5779 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6955 2.5547 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2679 0.8672 -3.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 0.3218 -2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2221 -1.0950 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8173 -2.9942 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 -1.3804 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5345 -0.0777 -2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 14 16 1 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 20 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 2 0 29 27 1 1 29 30 1 0 30 31 1 0 30 12 1 0 29 17 1 0 29 23 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 35 1 0 2 36 1 0 3 37 1 0 3 38 1 0 4 39 1 0 4 40 1 0 5 41 1 0 5 42 1 0 6 43 1 0 6 44 1 0 7 45 1 6 8 46 1 0 12 47 1 1 13 48 1 0 13 49 1 0 15 50 1 0 15 51 1 0 15 52 1 0 16 53 1 0 16 54 1 0 16 55 1 0 17 56 1 6 18 57 1 0 18 58 1 0 19 59 1 0 21 60 1 0 23 61 1 6 24 62 1 6 25 63 1 0 30 64 1 6 31 65 1 0 M END PDB for NP0022235 (Mniopetal C)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 7.277 0.208 -1.750 0.00 0.00 C+0 HETATM 2 C UNK 0 5.804 0.432 -1.568 0.00 0.00 C+0 HETATM 3 C UNK 0 5.036 -0.895 -1.600 0.00 0.00 C+0 HETATM 4 C UNK 0 3.577 -0.544 -1.409 0.00 0.00 C+0 HETATM 5 C UNK 0 2.704 -1.779 -1.421 0.00 0.00 C+0 HETATM 6 C UNK 0 3.053 -2.750 -0.343 0.00 0.00 C+0 HETATM 7 C UNK 0 2.931 -2.205 1.042 0.00 0.00 C+0 HETATM 8 O UNK 0 3.282 -3.202 1.934 0.00 0.00 O+0 HETATM 9 C UNK 0 1.574 -1.669 1.331 0.00 0.00 C+0 HETATM 10 O UNK 0 0.943 -2.160 2.294 0.00 0.00 O+0 HETATM 11 O UNK 0 0.981 -0.674 0.604 0.00 0.00 O+0 HETATM 12 C UNK 0 -0.303 -0.140 0.847 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.255 1.311 1.238 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.606 1.742 1.766 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.489 3.271 1.905 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.907 1.221 3.135 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.647 1.481 0.749 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.072 1.671 1.261 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.882 1.854 0.036 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.615 1.179 -1.056 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.449 1.394 -2.256 0.00 0.00 C+0 HETATM 22 O UNK 0 -6.391 2.218 -2.195 0.00 0.00 O+0 HETATM 23 C UNK 0 -3.509 0.204 -1.126 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.204 -1.170 -1.141 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.422 -2.098 -1.807 0.00 0.00 O+0 HETATM 26 O UNK 0 -4.334 -1.405 0.231 0.00 0.00 O+0 HETATM 27 C UNK 0 -3.216 -0.934 0.882 0.00 0.00 C+0 HETATM 28 O UNK 0 -2.864 -1.457 1.996 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.626 0.149 0.096 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.230 -0.292 -0.309 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.830 0.489 -1.373 0.00 0.00 O+0 HETATM 32 H UNK 0 7.558 0.486 -2.782 0.00 0.00 H+0 HETATM 33 H UNK 0 7.487 -0.875 -1.579 0.00 0.00 H+0 HETATM 34 H UNK 0 7.810 0.844 -1.014 0.00 0.00 H+0 HETATM 35 H UNK 0 5.590 0.969 -0.629 0.00 0.00 H+0 HETATM 36 H UNK 0 5.413 1.072 -2.397 0.00 0.00 H+0 HETATM 37 H UNK 0 5.408 -1.514 -0.773 0.00 0.00 H+0 HETATM 38 H UNK 0 5.232 -1.320 -2.604 0.00 0.00 H+0 HETATM 39 H UNK 0 3.452 0.075 -0.521 0.00 0.00 H+0 HETATM 40 H UNK 0 3.278 0.055 -2.307 0.00 0.00 H+0 HETATM 41 H UNK 0 1.634 -1.515 -1.476 0.00 0.00 H+0 HETATM 42 H UNK 0 2.928 -2.295 -2.401 0.00 0.00 H+0 HETATM 43 H UNK 0 2.370 -3.615 -0.431 0.00 0.00 H+0 HETATM 44 H UNK 0 4.107 -3.059 -0.492 0.00 0.00 H+0 HETATM 45 H UNK 0 3.644 -1.355 1.210 0.00 0.00 H+0 HETATM 46 H UNK 0 3.113 -4.107 1.603 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.693 -0.695 1.724 0.00 0.00 H+0 HETATM 48 H UNK 0 0.476 1.485 2.043 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.061 1.937 0.339 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.506 3.495 2.326 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.508 3.658 0.863 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.338 3.689 2.459 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.988 0.971 3.279 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.237 0.372 3.372 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.696 1.984 3.943 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.523 2.260 -0.060 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.443 0.773 1.775 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.052 2.578 1.895 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.696 2.555 0.067 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.268 0.867 -3.169 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.894 0.322 -2.056 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.222 -1.095 -1.576 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.817 -2.994 -1.675 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.333 -1.380 -0.584 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.535 -0.078 -2.120 0.00 0.00 H+0 CONECT 1 2 32 33 34 CONECT 2 1 3 35 36 CONECT 3 2 4 37 38 CONECT 4 3 5 39 40 CONECT 5 4 6 41 42 CONECT 6 5 7 43 44 CONECT 7 6 8 9 45 CONECT 8 7 46 CONECT 9 7 10 11 CONECT 10 9 CONECT 11 9 12 CONECT 12 11 13 30 47 CONECT 13 12 14 48 49 CONECT 14 13 15 16 17 CONECT 15 14 50 51 52 CONECT 16 14 53 54 55 CONECT 17 14 18 29 56 CONECT 18 17 19 57 58 CONECT 19 18 20 59 CONECT 20 19 21 23 CONECT 21 20 22 60 CONECT 22 21 CONECT 23 20 24 29 61 CONECT 24 23 25 26 62 CONECT 25 24 63 CONECT 26 24 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 17 23 CONECT 30 29 31 12 64 CONECT 31 30 65 CONECT 32 1 CONECT 33 1 CONECT 34 1 CONECT 35 2 CONECT 36 2 CONECT 37 3 CONECT 38 3 CONECT 39 4 CONECT 40 4 CONECT 41 5 CONECT 42 5 CONECT 43 6 CONECT 44 6 CONECT 45 7 CONECT 46 8 CONECT 47 12 CONECT 48 13 CONECT 49 13 CONECT 50 15 CONECT 51 15 CONECT 52 15 CONECT 53 16 CONECT 54 16 CONECT 55 16 CONECT 56 17 CONECT 57 18 CONECT 58 18 CONECT 59 19 CONECT 60 21 CONECT 61 23 CONECT 62 24 CONECT 63 25 CONECT 64 30 CONECT 65 31 MASTER 0 0 0 0 0 0 0 0 65 0 134 0 END SMILES for NP0022235 (Mniopetal C)[H]O[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C(C([H])=O)[C@]3([H])[C@@]([H])(O[H])OC(=O)[C@]23[C@@]1([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0022235 (Mniopetal C)InChI=1S/C23H34O8/c1-4-5-6-7-8-14(25)19(27)30-15-11-22(2,3)16-10-9-13(12-24)17-20(28)31-21(29)23(16,17)18(15)26/h9,12,14-18,20,25-26,28H,4-8,10-11H2,1-3H3/t14-,15-,16-,17+,18-,20-,23+/m0/s1 3D Structure for NP0022235 (Mniopetal C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C23H34O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 438.5170 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 438.22537 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S,6aS,9S,10R,10aR,10bS)-4-formyl-3,10-dihydroxy-7,7-dimethyl-1-oxo-1H,3H,6H,6aH,7H,8H,9H,10H,10bH-naphtho[1,8a-c]furan-9-yl (2S)-2-hydroxyoctanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S,6aS,9S,10R,10aR,10bS)-4-formyl-3,10-dihydroxy-7,7-dimethyl-1-oxo-3H,6H,6aH,8H,9H,10H,10bH-naphtho[1,8a-c]furan-9-yl (2S)-2-hydroxyoctanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCC(O)C(=O)O[C@H]1CC(C)(C)[C@@H]2CC=C(C=O)[C@@H]3[C@@H](O)OC(=O)[C@]23[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C23H34O8/c1-4-5-6-7-8-14(25)19(27)30-15-11-22(2,3)16-10-9-13(12-24)17-20(28)31-21(29)23(16,17)18(15)26/h9,12,14-18,20,25-26,28H,4-8,10-11H2,1-3H3/t14?,15-,16-,17+,18-,20-,23+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DSJKYHXDKAFGAJ-MCCJONFTSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | NPA006822 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00016641 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8270213 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10094677 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |