You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on NP-MRD.
Showing NP-Card for (+)-oxanthromicin (NP0012877)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 22:25:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:12:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0012877 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (+)-oxanthromicin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (+)-oxanthromicin is found in Actinomadura sp. SCC 1646 and Streptomyces sp.. It was first documented in 2014 (PMID: 24875924). Based on a literature review very few articles have been published on Oxanthromicin. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0012877 ((+)-oxanthromicin)Mrv1652307012122003D 78 83 0 0 0 0 999 V2000 2.8042 5.4272 -1.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5134 3.9525 -1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8555 3.2922 -2.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5751 1.9538 -2.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 1.2076 -1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6461 1.8799 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9347 3.2335 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5810 3.9282 0.6779 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1514 1.1067 0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 1.6539 1.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9404 -0.3383 0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 -0.9284 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1288 -2.3234 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6224 -3.0837 0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -4.4669 0.9722 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3131 -2.4817 2.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8098 -3.3511 3.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4372 -2.9991 4.0947 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5862 -4.7480 2.9867 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -1.1222 2.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1525 -0.3801 3.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 -0.2027 -1.1826 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9420 -0.9370 -2.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2316 -0.2463 -0.9664 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4386 0.3171 -1.9025 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8239 0.2482 -1.7013 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5584 0.9359 -2.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 0.9930 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8884 2.3456 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 3.1450 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8332 4.4385 0.5746 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8297 2.6067 1.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1216 3.4413 2.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7809 4.6821 2.8872 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7369 3.0658 4.0879 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1536 1.2662 1.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8645 0.5590 2.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8272 0.4799 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1388 -0.9402 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7174 -1.4802 1.5803 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7853 -1.7303 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1663 -1.1720 -1.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8514 -2.0032 -2.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1703 -3.3430 -2.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7997 -3.8971 -1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1534 -5.3408 -1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1046 -3.0885 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7357 -3.5898 0.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7055 5.9095 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0895 5.8910 -2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8165 5.5099 -1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5349 3.8721 -3.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 1.4198 -3.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 3.6752 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5911 -2.7719 -0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9536 -4.8891 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3066 -5.3706 2.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0879 0.1231 2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4765 -0.9930 3.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 0.3695 3.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2328 -0.2311 -3.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7530 -1.6715 -2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 -1.4390 -2.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5618 1.2109 -2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5835 0.3469 -3.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9410 1.8538 -3.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3907 2.7849 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8752 5.2333 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3749 3.3117 5.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8455 0.1234 2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2468 -0.2083 3.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2198 1.2694 3.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3604 -1.5932 -3.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9221 -3.9736 -3.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6441 -5.8340 -2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7292 -5.8391 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2371 -5.5228 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0105 -4.5331 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 16 20 2 0 0 0 0 20 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 1 0 0 0 24 25 1 0 0 0 0 26 25 1 6 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 32 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 47 48 1 0 0 0 0 7 2 1 0 0 0 0 20 11 1 0 0 0 0 42 26 1 0 0 0 0 22 5 1 0 0 0 0 38 28 1 0 0 0 0 47 41 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 3 52 1 0 0 0 0 4 53 1 0 0 0 0 8 54 1 0 0 0 0 13 55 1 0 0 0 0 15 56 1 0 0 0 0 19 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 29 67 1 0 0 0 0 31 68 1 0 0 0 0 35 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 43 73 1 0 0 0 0 44 74 1 0 0 0 0 46 75 1 0 0 0 0 46 76 1 0 0 0 0 46 77 1 0 0 0 0 48 78 1 0 0 0 0 M END 3D MOL for NP0012877 ((+)-oxanthromicin)RDKit 3D 78 83 0 0 0 0 0 0 0 0999 V2000 2.8042 5.4272 -1.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5134 3.9525 -1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8555 3.2922 -2.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5751 1.9538 -2.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 1.2076 -1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6461 1.8799 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9347 3.2335 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5810 3.9282 0.6779 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1514 1.1067 0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 1.6539 1.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9404 -0.3383 0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 -0.9284 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1288 -2.3234 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6224 -3.0837 0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -4.4669 0.9722 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3131 -2.4817 2.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8098 -3.3511 3.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4372 -2.9991 4.0947 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5862 -4.7480 2.9867 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -1.1222 2.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1525 -0.3801 3.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 -0.2027 -1.1826 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9420 -0.9370 -2.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2316 -0.2463 -0.9664 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4386 0.3171 -1.9025 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8239 0.2482 -1.7013 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5584 0.9359 -2.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 0.9930 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8884 2.3456 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 3.1450 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8332 4.4385 0.5746 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8297 2.6067 1.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1216 3.4413 2.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7809 4.6821 2.8872 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7369 3.0658 4.0879 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1536 1.2662 1.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8645 0.5590 2.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8272 0.4799 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1388 -0.9402 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7174 -1.4802 1.5803 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7853 -1.7303 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1663 -1.1720 -1.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8514 -2.0032 -2.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1703 -3.3430 -2.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7997 -3.8971 -1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1534 -5.3408 -1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1046 -3.0885 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7357 -3.5898 0.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7055 5.9095 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0895 5.8910 -2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8165 5.5099 -1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5349 3.8721 -3.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 1.4198 -3.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 3.6752 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5911 -2.7719 -0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9536 -4.8891 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3066 -5.3706 2.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0879 0.1231 2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4765 -0.9930 3.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 0.3695 3.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2328 -0.2311 -3.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7530 -1.6715 -2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 -1.4390 -2.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5618 1.2109 -2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5835 0.3469 -3.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9410 1.8538 -3.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3907 2.7849 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8752 5.2333 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3749 3.3117 5.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8455 0.1234 2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2468 -0.2083 3.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2198 1.2694 3.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3604 -1.5932 -3.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9221 -3.9736 -3.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6441 -5.8340 -2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7292 -5.8391 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2371 -5.5228 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0105 -4.5331 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 16 20 2 0 20 21 1 0 12 22 1 0 22 23 1 0 22 24 1 1 24 25 1 0 26 25 1 6 26 27 1 0 26 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 30 32 2 0 32 33 1 0 33 34 2 0 33 35 1 0 32 36 1 0 36 37 1 0 36 38 2 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 1 0 45 47 2 0 47 48 1 0 7 2 1 0 20 11 1 0 42 26 1 0 22 5 1 0 38 28 1 0 47 41 1 0 1 49 1 0 1 50 1 0 1 51 1 0 3 52 1 0 4 53 1 0 8 54 1 0 13 55 1 0 15 56 1 0 19 57 1 0 21 58 1 0 21 59 1 0 21 60 1 0 23 61 1 0 23 62 1 0 23 63 1 0 27 64 1 0 27 65 1 0 27 66 1 0 29 67 1 0 31 68 1 0 35 69 1 0 37 70 1 0 37 71 1 0 37 72 1 0 43 73 1 0 44 74 1 0 46 75 1 0 46 76 1 0 46 77 1 0 48 78 1 0 M END 3D SDF for NP0012877 ((+)-oxanthromicin)Mrv1652307012122003D 78 83 0 0 0 0 999 V2000 2.8042 5.4272 -1.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5134 3.9525 -1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8555 3.2922 -2.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5751 1.9538 -2.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 1.2076 -1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6461 1.8799 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9347 3.2335 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5810 3.9282 0.6779 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1514 1.1067 0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 1.6539 1.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9404 -0.3383 0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 -0.9284 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1288 -2.3234 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6224 -3.0837 0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -4.4669 0.9722 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3131 -2.4817 2.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8098 -3.3511 3.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4372 -2.9991 4.0947 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5862 -4.7480 2.9867 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -1.1222 2.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1525 -0.3801 3.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 -0.2027 -1.1826 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9420 -0.9370 -2.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2316 -0.2463 -0.9664 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4386 0.3171 -1.9025 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8239 0.2482 -1.7013 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5584 0.9359 -2.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 0.9930 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8884 2.3456 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 3.1450 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8332 4.4385 0.5746 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8297 2.6067 1.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1216 3.4413 2.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7809 4.6821 2.8872 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7369 3.0658 4.0879 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1536 1.2662 1.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8645 0.5590 2.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8272 0.4799 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1388 -0.9402 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7174 -1.4802 1.5803 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7853 -1.7303 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1663 -1.1720 -1.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8514 -2.0032 -2.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1703 -3.3430 -2.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7997 -3.8971 -1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1534 -5.3408 -1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1046 -3.0885 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7357 -3.5898 0.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7055 5.9095 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0895 5.8910 -2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8165 5.5099 -1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5349 3.8721 -3.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 1.4198 -3.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 3.6752 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5911 -2.7719 -0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9536 -4.8891 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3066 -5.3706 2.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0879 0.1231 2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4765 -0.9930 3.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 0.3695 3.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2328 -0.2311 -3.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7530 -1.6715 -2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 -1.4390 -2.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5618 1.2109 -2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5835 0.3469 -3.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9410 1.8538 -3.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3907 2.7849 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8752 5.2333 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3749 3.3117 5.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8455 0.1234 2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2468 -0.2083 3.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2198 1.2694 3.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3604 -1.5932 -3.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9221 -3.9736 -3.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6441 -5.8340 -2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7292 -5.8391 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2371 -5.5228 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0105 -4.5331 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 16 20 2 0 0 0 0 20 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 1 0 0 0 24 25 1 0 0 0 0 26 25 1 6 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 32 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 47 48 1 0 0 0 0 7 2 1 0 0 0 0 20 11 1 0 0 0 0 42 26 1 0 0 0 0 22 5 1 0 0 0 0 38 28 1 0 0 0 0 47 41 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 3 52 1 0 0 0 0 4 53 1 0 0 0 0 8 54 1 0 0 0 0 13 55 1 0 0 0 0 15 56 1 0 0 0 0 19 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 29 67 1 0 0 0 0 31 68 1 0 0 0 0 35 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 43 73 1 0 0 0 0 44 74 1 0 0 0 0 46 75 1 0 0 0 0 46 76 1 0 0 0 0 46 77 1 0 0 0 0 48 78 1 0 0 0 0 M END > <DATABASE_ID> NP0012877 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C1=C(C2=C(C([H])=C1O[H])[C@@](OO[C@@]1(C3=C([H])C(O[H])=C(C(=O)O[H])C(=C3C(=O)C3=C1C([H])=C([H])C(=C3O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C1=C([H])C([H])=C(C(O[H])=C1C2=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C36H30O12/c1-13-7-9-17-27(29(13)39)31(41)23-15(3)25(33(43)44)21(37)11-19(23)35(17,5)47-48-36(6)18-10-8-14(2)30(40)28(18)32(42)24-16(4)26(34(45)46)22(38)12-20(24)36/h7-12,37-40H,1-6H3,(H,43,44)(H,45,46)/t35-,36-/m0/s1 > <INCHI_KEY> IEVJARSTOGQGJT-ZPGRZCPFSA-N > <FORMULA> C36H30O12 > <MOLECULAR_WEIGHT> 654.624 > <EXACT_MASS> 654.173726406 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 78 > <JCHEM_AVERAGE_POLARIZABILITY> 65.36113515966909 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (10R)-10-{[(9R)-3-carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxo-9,10-dihydroanthracen-9-yl]peroxy}-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid > <ALOGPS_LOGP> 4.33 > <JCHEM_LOGP> 9.336664295999999 > <ALOGPS_LOGS> -4.93 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 2.8034574011370013 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.2013977361235977 > <JCHEM_PKA_STRONGEST_BASIC> -4.917934770859552 > <JCHEM_POLAR_SURFACE_AREA> 208.11999999999998 > <JCHEM_REFRACTIVITY> 173.1988 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.65e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (10R)-10-{[(9R)-3-carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl]peroxy}-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0012877 ((+)-oxanthromicin)RDKit 3D 78 83 0 0 0 0 0 0 0 0999 V2000 2.8042 5.4272 -1.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5134 3.9525 -1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8555 3.2922 -2.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5751 1.9538 -2.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 1.2076 -1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6461 1.8799 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9347 3.2335 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5810 3.9282 0.6779 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1514 1.1067 0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 1.6539 1.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9404 -0.3383 0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 -0.9284 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1288 -2.3234 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6224 -3.0837 0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -4.4669 0.9722 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3131 -2.4817 2.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8098 -3.3511 3.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4372 -2.9991 4.0947 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5862 -4.7480 2.9867 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -1.1222 2.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1525 -0.3801 3.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 -0.2027 -1.1826 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9420 -0.9370 -2.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2316 -0.2463 -0.9664 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4386 0.3171 -1.9025 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8239 0.2482 -1.7013 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5584 0.9359 -2.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 0.9930 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8884 2.3456 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 3.1450 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8332 4.4385 0.5746 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8297 2.6067 1.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1216 3.4413 2.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7809 4.6821 2.8872 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7369 3.0658 4.0879 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1536 1.2662 1.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8645 0.5590 2.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8272 0.4799 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1388 -0.9402 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7174 -1.4802 1.5803 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7853 -1.7303 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1663 -1.1720 -1.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8514 -2.0032 -2.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1703 -3.3430 -2.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7997 -3.8971 -1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1534 -5.3408 -1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1046 -3.0885 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7357 -3.5898 0.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7055 5.9095 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0895 5.8910 -2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8165 5.5099 -1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5349 3.8721 -3.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 1.4198 -3.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 3.6752 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5911 -2.7719 -0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9536 -4.8891 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3066 -5.3706 2.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0879 0.1231 2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4765 -0.9930 3.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 0.3695 3.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2328 -0.2311 -3.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7530 -1.6715 -2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 -1.4390 -2.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5618 1.2109 -2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5835 0.3469 -3.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9410 1.8538 -3.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3907 2.7849 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8752 5.2333 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3749 3.3117 5.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8455 0.1234 2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2468 -0.2083 3.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2198 1.2694 3.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3604 -1.5932 -3.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9221 -3.9736 -3.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6441 -5.8340 -2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7292 -5.8391 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2371 -5.5228 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0105 -4.5331 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 16 20 2 0 20 21 1 0 12 22 1 0 22 23 1 0 22 24 1 1 24 25 1 0 26 25 1 6 26 27 1 0 26 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 30 32 2 0 32 33 1 0 33 34 2 0 33 35 1 0 32 36 1 0 36 37 1 0 36 38 2 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 1 0 45 47 2 0 47 48 1 0 7 2 1 0 20 11 1 0 42 26 1 0 22 5 1 0 38 28 1 0 47 41 1 0 1 49 1 0 1 50 1 0 1 51 1 0 3 52 1 0 4 53 1 0 8 54 1 0 13 55 1 0 15 56 1 0 19 57 1 0 21 58 1 0 21 59 1 0 21 60 1 0 23 61 1 0 23 62 1 0 23 63 1 0 27 64 1 0 27 65 1 0 27 66 1 0 29 67 1 0 31 68 1 0 35 69 1 0 37 70 1 0 37 71 1 0 37 72 1 0 43 73 1 0 44 74 1 0 46 75 1 0 46 76 1 0 46 77 1 0 48 78 1 0 M END PDB for NP0012877 ((+)-oxanthromicin)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 2.804 5.427 -1.488 0.00 0.00 C+0 HETATM 2 C UNK 0 2.513 3.953 -1.413 0.00 0.00 C+0 HETATM 3 C UNK 0 1.855 3.292 -2.406 0.00 0.00 C+0 HETATM 4 C UNK 0 1.575 1.954 -2.368 0.00 0.00 C+0 HETATM 5 C UNK 0 1.983 1.208 -1.244 0.00 0.00 C+0 HETATM 6 C UNK 0 2.646 1.880 -0.252 0.00 0.00 C+0 HETATM 7 C UNK 0 2.935 3.233 -0.279 0.00 0.00 C+0 HETATM 8 O UNK 0 3.581 3.928 0.678 0.00 0.00 O+0 HETATM 9 C UNK 0 3.151 1.107 0.904 0.00 0.00 C+0 HETATM 10 O UNK 0 3.757 1.654 1.835 0.00 0.00 O+0 HETATM 11 C UNK 0 2.940 -0.338 0.966 0.00 0.00 C+0 HETATM 12 C UNK 0 2.270 -0.928 -0.062 0.00 0.00 C+0 HETATM 13 C UNK 0 2.129 -2.323 -0.014 0.00 0.00 C+0 HETATM 14 C UNK 0 2.622 -3.084 0.996 0.00 0.00 C+0 HETATM 15 O UNK 0 2.441 -4.467 0.972 0.00 0.00 O+0 HETATM 16 C UNK 0 3.313 -2.482 2.061 0.00 0.00 C+0 HETATM 17 C UNK 0 3.810 -3.351 3.089 0.00 0.00 C+0 HETATM 18 O UNK 0 4.437 -2.999 4.095 0.00 0.00 O+0 HETATM 19 O UNK 0 3.586 -4.748 2.987 0.00 0.00 O+0 HETATM 20 C UNK 0 3.456 -1.122 2.022 0.00 0.00 C+0 HETATM 21 C UNK 0 4.152 -0.380 3.098 0.00 0.00 C+0 HETATM 22 C UNK 0 1.648 -0.203 -1.183 0.00 0.00 C+0 HETATM 23 C UNK 0 1.942 -0.937 -2.482 0.00 0.00 C+0 HETATM 24 O UNK 0 0.232 -0.246 -0.966 0.00 0.00 O+0 HETATM 25 O UNK 0 -0.439 0.317 -1.903 0.00 0.00 O+0 HETATM 26 C UNK 0 -1.824 0.248 -1.701 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.558 0.936 -2.842 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.202 0.993 -0.474 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.888 2.346 -0.435 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.188 3.145 0.657 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.833 4.439 0.575 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.830 2.607 1.778 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.122 3.441 2.923 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.781 4.682 2.887 0.00 0.00 O+0 HETATM 35 O UNK 0 -3.737 3.066 4.088 0.00 0.00 O+0 HETATM 36 C UNK 0 -3.154 1.266 1.762 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.865 0.559 2.856 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.827 0.480 0.623 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.139 -0.940 0.588 0.00 0.00 C+0 HETATM 40 O UNK 0 -3.717 -1.480 1.580 0.00 0.00 O+0 HETATM 41 C UNK 0 -2.785 -1.730 -0.578 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.166 -1.172 -1.648 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.851 -2.003 -2.740 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.170 -3.343 -2.707 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.800 -3.897 -1.614 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.153 -5.341 -1.556 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.105 -3.088 -0.554 0.00 0.00 C+0 HETATM 48 O UNK 0 -3.736 -3.590 0.569 0.00 0.00 O+0 HETATM 49 H UNK 0 2.705 5.910 -0.510 0.00 0.00 H+0 HETATM 50 H UNK 0 2.090 5.891 -2.181 0.00 0.00 H+0 HETATM 51 H UNK 0 3.817 5.510 -1.917 0.00 0.00 H+0 HETATM 52 H UNK 0 1.535 3.872 -3.285 0.00 0.00 H+0 HETATM 53 H UNK 0 1.072 1.420 -3.139 0.00 0.00 H+0 HETATM 54 H UNK 0 3.952 3.675 1.518 0.00 0.00 H+0 HETATM 55 H UNK 0 1.591 -2.772 -0.848 0.00 0.00 H+0 HETATM 56 H UNK 0 1.954 -4.889 0.220 0.00 0.00 H+0 HETATM 57 H UNK 0 4.307 -5.371 2.646 0.00 0.00 H+0 HETATM 58 H UNK 0 5.088 0.123 2.743 0.00 0.00 H+0 HETATM 59 H UNK 0 4.476 -0.993 3.942 0.00 0.00 H+0 HETATM 60 H UNK 0 3.451 0.370 3.583 0.00 0.00 H+0 HETATM 61 H UNK 0 2.233 -0.231 -3.257 0.00 0.00 H+0 HETATM 62 H UNK 0 2.753 -1.672 -2.295 0.00 0.00 H+0 HETATM 63 H UNK 0 1.007 -1.439 -2.794 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.562 1.211 -2.451 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.583 0.347 -3.758 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.941 1.854 -3.069 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.391 2.785 -1.294 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.875 5.233 1.094 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.375 3.312 5.016 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.846 0.123 2.458 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.247 -0.208 3.368 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.220 1.269 3.604 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.360 -1.593 -3.603 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.922 -3.974 -3.556 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.644 -5.834 -2.415 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.729 -5.839 -0.646 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.237 -5.523 -1.555 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.011 -4.533 0.702 0.00 0.00 H+0 CONECT 1 2 49 50 51 CONECT 2 1 3 7 CONECT 3 2 4 52 CONECT 4 3 5 53 CONECT 5 4 6 22 CONECT 6 5 7 9 CONECT 7 6 8 2 CONECT 8 7 54 CONECT 9 6 10 11 CONECT 10 9 CONECT 11 9 12 20 CONECT 12 11 13 22 CONECT 13 12 14 55 CONECT 14 13 15 16 CONECT 15 14 56 CONECT 16 14 17 20 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 57 CONECT 20 16 21 11 CONECT 21 20 58 59 60 CONECT 22 12 23 24 5 CONECT 23 22 61 62 63 CONECT 24 22 25 CONECT 25 24 26 CONECT 26 25 27 28 42 CONECT 27 26 64 65 66 CONECT 28 26 29 38 CONECT 29 28 30 67 CONECT 30 29 31 32 CONECT 31 30 68 CONECT 32 30 33 36 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 69 CONECT 36 32 37 38 CONECT 37 36 70 71 72 CONECT 38 36 39 28 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 47 CONECT 42 41 43 26 CONECT 43 42 44 73 CONECT 44 43 45 74 CONECT 45 44 46 47 CONECT 46 45 75 76 77 CONECT 47 45 48 41 CONECT 48 47 78 CONECT 49 1 CONECT 50 1 CONECT 51 1 CONECT 52 3 CONECT 53 4 CONECT 54 8 CONECT 55 13 CONECT 56 15 CONECT 57 19 CONECT 58 21 CONECT 59 21 CONECT 60 21 CONECT 61 23 CONECT 62 23 CONECT 63 23 CONECT 64 27 CONECT 65 27 CONECT 66 27 CONECT 67 29 CONECT 68 31 CONECT 69 35 CONECT 70 37 CONECT 71 37 CONECT 72 37 CONECT 73 43 CONECT 74 44 CONECT 75 46 CONECT 76 46 CONECT 77 46 CONECT 78 48 MASTER 0 0 0 0 0 0 0 0 78 0 166 0 END SMILES for NP0012877 ((+)-oxanthromicin)[H]OC(=O)C1=C(C2=C(C([H])=C1O[H])[C@@](OO[C@@]1(C3=C([H])C(O[H])=C(C(=O)O[H])C(=C3C(=O)C3=C1C([H])=C([H])C(=C3O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C1=C([H])C([H])=C(C(O[H])=C1C2=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0012877 ((+)-oxanthromicin)InChI=1S/C36H30O12/c1-13-7-9-17-27(29(13)39)31(41)23-15(3)25(33(43)44)21(37)11-19(23)35(17,5)47-48-36(6)18-10-8-14(2)30(40)28(18)32(42)24-16(4)26(34(45)46)22(38)12-20(24)36/h7-12,37-40H,1-6H3,(H,43,44)(H,45,46)/t35-,36-/m0/s1 3D Structure for NP0012877 ((+)-oxanthromicin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C36H30O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 654.6240 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 654.17373 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (10R)-10-{[(9R)-3-carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxo-9,10-dihydroanthracen-9-yl]peroxy}-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (10R)-10-{[(9R)-3-carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl]peroxy}-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1=CC=C2C(=C1O)C(=O)C1=C(C)C(C(O)=O)=C(O)C=C1[C@@]2(C)OO[C@]1(C)C2=CC(O)=C(C(O)=O)C(C)=C2C(=O)C2=C1C=CC(C)=C2O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H30O12/c1-13-7-9-17-27(29(13)39)31(41)23-15(3)25(33(43)44)21(37)11-19(23)35(17,5)47-48-36(6)18-10-8-14(2)30(40)28(18)32(42)24-16(4)26(34(45)46)22(38)12-20(24)36/h7-12,37-40H,1-6H3,(H,43,44)(H,45,46)/t35-,36-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | IEVJARSTOGQGJT-ZPGRZCPFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA003662 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00018578 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 128974 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 146209 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|