Showing NP-Card for Pyridovericin-N-O-(4-O-methyl-β-D-glucopyranoside) (NP0016025)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 01:07:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:21:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0016025 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Pyridovericin-N-O-(4-O-methyl-β-D-glucopyranoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Pyridovericin-N-O-(4-O-methyl-β-D-glucopyranoside) is found in Beauveria bassiana. It was first documented in 2017 (PMID: 28032511). Based on a literature review very few articles have been published on Pyridovericin-N-O-(4-O-methyl-beta-D-glucopyranoside). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0016025 (Pyridovericin-N-O-(4-O-methyl-β-D-glucopyranoside))Mrv1652306242117263D 75 77 0 0 0 0 999 V2000 8.3120 0.2037 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2520 -1.1366 -0.3925 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4348 -1.1530 0.8632 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0183 -0.7807 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 -1.5981 0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3035 -2.9670 1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6028 -1.1065 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5222 -1.7934 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 -1.5901 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5195 -2.7527 1.0582 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1816 -0.5964 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 0.6748 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7771 1.1343 -0.1801 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5017 1.5864 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1688 2.9356 -0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6944 4.0352 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4716 5.3363 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3159 5.5521 -1.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5772 6.8349 -2.1818 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 4.4698 -2.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 3.1726 -2.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7994 1.1624 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1590 -0.0411 0.0736 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4599 -0.5001 0.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5383 -0.1018 -0.6017 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6031 0.3530 0.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7652 -0.3835 0.0234 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7888 0.1689 1.0014 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0398 1.4993 0.7323 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4642 -1.8181 0.3926 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6237 -2.5887 0.5345 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6302 -3.1071 1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5747 -2.3781 -0.6983 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6045 -3.2138 -0.1905 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9187 -1.2731 -1.4964 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6598 -0.8675 -2.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 -0.9185 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 -2.0806 0.7802 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9978 -0.1892 1.9270 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9730 1.0767 1.3689 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3452 0.7447 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5505 -0.0155 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 0.7940 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8045 -1.8859 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2795 -1.4457 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5284 -2.1941 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7867 0.2350 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4655 -3.6492 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1209 -3.3337 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6127 -3.0545 2.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 -0.1002 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 -2.8590 1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0888 2.0136 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 3.8477 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9155 6.1680 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 7.6132 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4810 4.6508 -3.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0242 2.3165 -2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5822 1.8620 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2861 0.7246 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2278 -0.2804 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3578 0.0586 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7270 -0.3988 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3570 1.9210 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8475 -1.8003 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5252 -3.7284 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7415 -3.7862 1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5281 -2.2750 2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2199 -2.9499 -1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1903 -2.8028 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9580 -1.6885 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0667 -0.8263 -3.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9849 -0.5085 2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2223 -0.1867 2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1354 1.5595 1.4777 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 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 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 18 20 1 0 0 0 0 20 21 2 0 0 0 0 14 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 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 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 23 37 1 0 0 0 0 37 38 2 0 0 0 0 3 39 1 0 0 0 0 39 40 1 0 0 0 0 37 11 1 0 0 0 0 21 15 1 0 0 0 0 35 25 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 46 1 1 0 0 0 4 47 1 0 0 0 0 6 48 1 0 0 0 0 6 49 1 0 0 0 0 6 50 1 0 0 0 0 7 51 1 0 0 0 0 8 52 1 0 0 0 0 13 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 25 60 1 6 0 0 0 27 61 1 6 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 1 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 6 0 0 0 34 70 1 0 0 0 0 35 71 1 6 0 0 0 36 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 40 75 1 0 0 0 0 M END 3D MOL for NP0016025 (Pyridovericin-N-O-(4-O-methyl-β-D-glucopyranoside))RDKit 3D 75 77 0 0 0 0 0 0 0 0999 V2000 8.3120 0.2037 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2520 -1.1366 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4348 -1.1530 0.8632 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0183 -0.7807 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 -1.5981 0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3035 -2.9670 1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6028 -1.1065 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5222 -1.7934 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 -1.5901 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5195 -2.7527 1.0582 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1816 -0.5964 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 0.6748 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7771 1.1343 -0.1801 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5017 1.5864 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1688 2.9356 -0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6944 4.0352 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4716 5.3363 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3159 5.5521 -1.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5772 6.8349 -2.1818 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 4.4698 -2.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 3.1726 -2.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7994 1.1624 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1590 -0.0411 0.0736 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4599 -0.5001 0.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5383 -0.1018 -0.6017 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6031 0.3530 0.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7652 -0.3835 0.0234 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7888 0.1689 1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0398 1.4993 0.7323 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4642 -1.8181 0.3926 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6237 -2.5887 0.5345 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6302 -3.1071 1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5747 -2.3781 -0.6983 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6045 -3.2138 -0.1905 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9187 -1.2731 -1.4964 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6598 -0.8675 -2.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 -0.9185 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 -2.0806 0.7802 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9978 -0.1892 1.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9730 1.0767 1.3689 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3452 0.7447 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5505 -0.0155 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 0.7940 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8045 -1.8859 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2795 -1.4457 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5284 -2.1941 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7867 0.2350 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4655 -3.6492 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1209 -3.3337 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6127 -3.0545 2.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 -0.1002 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 -2.8590 1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0888 2.0136 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 3.8477 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9155 6.1680 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 7.6132 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4810 4.6508 -3.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0242 2.3165 -2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5822 1.8620 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2861 0.7246 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2278 -0.2804 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3578 0.0586 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7270 -0.3988 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3570 1.9210 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8475 -1.8003 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5252 -3.7284 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7415 -3.7862 1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5281 -2.2750 2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2199 -2.9499 -1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1903 -2.8028 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9580 -1.6885 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0667 -0.8263 -3.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9849 -0.5085 2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2223 -0.1867 2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1354 1.5595 1.4777 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 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 14 22 2 0 22 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 27 30 1 0 30 31 1 0 31 32 1 0 30 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 23 37 1 0 37 38 2 0 3 39 1 0 39 40 1 0 37 11 1 0 21 15 1 0 35 25 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 0 2 45 1 0 3 46 1 1 4 47 1 0 6 48 1 0 6 49 1 0 6 50 1 0 7 51 1 0 8 52 1 0 13 53 1 0 16 54 1 0 17 55 1 0 19 56 1 0 20 57 1 0 21 58 1 0 22 59 1 0 25 60 1 6 27 61 1 6 28 62 1 0 28 63 1 0 29 64 1 0 30 65 1 1 32 66 1 0 32 67 1 0 32 68 1 0 33 69 1 6 34 70 1 0 35 71 1 6 36 72 1 0 39 73 1 0 39 74 1 0 40 75 1 0 M END 3D SDF for NP0016025 (Pyridovericin-N-O-(4-O-methyl-β-D-glucopyranoside))Mrv1652306242117263D 75 77 0 0 0 0 999 V2000 8.3120 0.2037 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2520 -1.1366 -0.3925 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4348 -1.1530 0.8632 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0183 -0.7807 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 -1.5981 0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3035 -2.9670 1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6028 -1.1065 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5222 -1.7934 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 -1.5901 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5195 -2.7527 1.0582 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1816 -0.5964 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 0.6748 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7771 1.1343 -0.1801 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5017 1.5864 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1688 2.9356 -0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6944 4.0352 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4716 5.3363 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3159 5.5521 -1.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5772 6.8349 -2.1818 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 4.4698 -2.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 3.1726 -2.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7994 1.1624 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1590 -0.0411 0.0736 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4599 -0.5001 0.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5383 -0.1018 -0.6017 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6031 0.3530 0.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7652 -0.3835 0.0234 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7888 0.1689 1.0014 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0398 1.4993 0.7323 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4642 -1.8181 0.3926 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6237 -2.5887 0.5345 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6302 -3.1071 1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5747 -2.3781 -0.6983 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6045 -3.2138 -0.1905 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9187 -1.2731 -1.4964 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6598 -0.8675 -2.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 -0.9185 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 -2.0806 0.7802 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9978 -0.1892 1.9270 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9730 1.0767 1.3689 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3452 0.7447 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5505 -0.0155 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 0.7940 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8045 -1.8859 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2795 -1.4457 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5284 -2.1941 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7867 0.2350 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4655 -3.6492 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1209 -3.3337 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6127 -3.0545 2.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 -0.1002 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 -2.8590 1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0888 2.0136 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 3.8477 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9155 6.1680 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 7.6132 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4810 4.6508 -3.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0242 2.3165 -2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5822 1.8620 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2861 0.7246 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2278 -0.2804 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3578 0.0586 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7270 -0.3988 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3570 1.9210 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8475 -1.8003 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5252 -3.7284 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7415 -3.7862 1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5281 -2.2750 2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2199 -2.9499 -1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1903 -2.8028 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9580 -1.6885 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0667 -0.8263 -3.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9849 -0.5085 2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2223 -0.1867 2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1354 1.5595 1.4777 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 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 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 18 20 1 0 0 0 0 20 21 2 0 0 0 0 14 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 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 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 23 37 1 0 0 0 0 37 38 2 0 0 0 0 3 39 1 0 0 0 0 39 40 1 0 0 0 0 37 11 1 0 0 0 0 21 15 1 0 0 0 0 35 25 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 46 1 1 0 0 0 4 47 1 0 0 0 0 6 48 1 0 0 0 0 6 49 1 0 0 0 0 6 50 1 0 0 0 0 7 51 1 0 0 0 0 8 52 1 0 0 0 0 13 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 25 60 1 6 0 0 0 27 61 1 6 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 1 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 6 0 0 0 34 70 1 0 0 0 0 35 71 1 6 0 0 0 36 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 40 75 1 0 0 0 0 M END > <DATABASE_ID> NP0016025 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])N(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(=O)C(C(=O)C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])O[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])=C1O[H] > <INCHI_IDENTIFIER> InChI=1S/C28H35NO11/c1-4-16(13-30)11-15(2)5-10-20(33)22-23(34)19(17-6-8-18(32)9-7-17)12-29(27(22)37)40-28-25(36)24(35)26(38-3)21(14-31)39-28/h5-12,16,21,24-26,28,30-32,34-36H,4,13-14H2,1-3H3/b10-5+,15-11+/t16-,21-,24-,25-,26-,28+/m1/s1 > <INCHI_KEY> RIHCJQKHCQUHTI-KBXNSDCVSA-N > <FORMULA> C28H35NO11 > <MOLECULAR_WEIGHT> 561.584 > <EXACT_MASS> 561.221010951 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 75 > <JCHEM_AVERAGE_POLARIZABILITY> 58.90529392148217 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-4-hydroxy-3-[(2E,4E,6R)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1,2-dihydropyridin-2-one > <ALOGPS_LOGP> 1.38 > <JCHEM_LOGP> 1.0819300386666657 > <ALOGPS_LOGS> -3.50 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.356661260412201 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.380260137808639 > <JCHEM_PKA_STRONGEST_BASIC> -1.634276250426828 > <JCHEM_POLAR_SURFACE_AREA> 186.45 > <JCHEM_REFRACTIVITY> 145.10520000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.76e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 1-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-4-hydroxy-3-[(2E,4E,6R)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)pyridin-2-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0016025 (Pyridovericin-N-O-(4-O-methyl-β-D-glucopyranoside))RDKit 3D 75 77 0 0 0 0 0 0 0 0999 V2000 8.3120 0.2037 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2520 -1.1366 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4348 -1.1530 0.8632 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0183 -0.7807 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 -1.5981 0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3035 -2.9670 1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6028 -1.1065 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5222 -1.7934 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 -1.5901 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5195 -2.7527 1.0582 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1816 -0.5964 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 0.6748 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7771 1.1343 -0.1801 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5017 1.5864 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1688 2.9356 -0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6944 4.0352 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4716 5.3363 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3159 5.5521 -1.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5772 6.8349 -2.1818 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 4.4698 -2.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 3.1726 -2.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7994 1.1624 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1590 -0.0411 0.0736 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4599 -0.5001 0.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5383 -0.1018 -0.6017 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6031 0.3530 0.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7652 -0.3835 0.0234 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7888 0.1689 1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0398 1.4993 0.7323 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4642 -1.8181 0.3926 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6237 -2.5887 0.5345 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6302 -3.1071 1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5747 -2.3781 -0.6983 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6045 -3.2138 -0.1905 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9187 -1.2731 -1.4964 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6598 -0.8675 -2.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 -0.9185 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 -2.0806 0.7802 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9978 -0.1892 1.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9730 1.0767 1.3689 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3452 0.7447 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5505 -0.0155 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 0.7940 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8045 -1.8859 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2795 -1.4457 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5284 -2.1941 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7867 0.2350 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4655 -3.6492 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1209 -3.3337 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6127 -3.0545 2.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 -0.1002 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 -2.8590 1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0888 2.0136 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 3.8477 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9155 6.1680 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 7.6132 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4810 4.6508 -3.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0242 2.3165 -2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5822 1.8620 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2861 0.7246 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2278 -0.2804 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3578 0.0586 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7270 -0.3988 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3570 1.9210 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8475 -1.8003 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5252 -3.7284 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7415 -3.7862 1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5281 -2.2750 2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2199 -2.9499 -1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1903 -2.8028 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9580 -1.6885 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0667 -0.8263 -3.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9849 -0.5085 2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2223 -0.1867 2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1354 1.5595 1.4777 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 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 14 22 2 0 22 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 27 30 1 0 30 31 1 0 31 32 1 0 30 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 23 37 1 0 37 38 2 0 3 39 1 0 39 40 1 0 37 11 1 0 21 15 1 0 35 25 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 0 2 45 1 0 3 46 1 1 4 47 1 0 6 48 1 0 6 49 1 0 6 50 1 0 7 51 1 0 8 52 1 0 13 53 1 0 16 54 1 0 17 55 1 0 19 56 1 0 20 57 1 0 21 58 1 0 22 59 1 0 25 60 1 6 27 61 1 6 28 62 1 0 28 63 1 0 29 64 1 0 30 65 1 1 32 66 1 0 32 67 1 0 32 68 1 0 33 69 1 6 34 70 1 0 35 71 1 6 36 72 1 0 39 73 1 0 39 74 1 0 40 75 1 0 M END PDB for NP0016025 (Pyridovericin-N-O-(4-O-methyl-β-D-glucopyranoside))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 8.312 0.204 -1.070 0.00 0.00 C+0 HETATM 2 C UNK 0 8.252 -1.137 -0.393 0.00 0.00 C+0 HETATM 3 C UNK 0 7.435 -1.153 0.863 0.00 0.00 C+0 HETATM 4 C UNK 0 6.018 -0.781 0.681 0.00 0.00 C+0 HETATM 5 C UNK 0 4.982 -1.598 0.872 0.00 0.00 C+0 HETATM 6 C UNK 0 5.303 -2.967 1.293 0.00 0.00 C+0 HETATM 7 C UNK 0 3.603 -1.107 0.664 0.00 0.00 C+0 HETATM 8 C UNK 0 2.522 -1.793 0.828 0.00 0.00 C+0 HETATM 9 C UNK 0 1.140 -1.590 0.705 0.00 0.00 C+0 HETATM 10 O UNK 0 0.520 -2.753 1.058 0.00 0.00 O+0 HETATM 11 C UNK 0 0.182 -0.596 0.340 0.00 0.00 C+0 HETATM 12 C UNK 0 0.510 0.675 -0.075 0.00 0.00 C+0 HETATM 13 O UNK 0 1.777 1.134 -0.180 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.502 1.586 -0.417 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.169 2.936 -0.910 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.694 4.035 -0.247 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.472 5.336 -0.635 0.00 0.00 C+0 HETATM 18 C UNK 0 0.316 5.552 -1.740 0.00 0.00 C+0 HETATM 19 O UNK 0 0.577 6.835 -2.182 0.00 0.00 O+0 HETATM 20 C UNK 0 0.859 4.470 -2.427 0.00 0.00 C+0 HETATM 21 C UNK 0 0.614 3.173 -2.009 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.799 1.162 -0.318 0.00 0.00 C+0 HETATM 23 N UNK 0 -2.159 -0.041 0.074 0.00 0.00 N+0 HETATM 24 O UNK 0 -3.460 -0.500 0.181 0.00 0.00 O+0 HETATM 25 C UNK 0 -4.538 -0.102 -0.602 0.00 0.00 C+0 HETATM 26 O UNK 0 -5.603 0.353 0.167 0.00 0.00 O+0 HETATM 27 C UNK 0 -6.765 -0.384 0.023 0.00 0.00 C+0 HETATM 28 C UNK 0 -7.789 0.169 1.001 0.00 0.00 C+0 HETATM 29 O UNK 0 -8.040 1.499 0.732 0.00 0.00 O+0 HETATM 30 C UNK 0 -6.464 -1.818 0.393 0.00 0.00 C+0 HETATM 31 O UNK 0 -7.624 -2.589 0.535 0.00 0.00 O+0 HETATM 32 C UNK 0 -7.630 -3.107 1.827 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.575 -2.378 -0.698 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.604 -3.214 -0.191 0.00 0.00 O+0 HETATM 35 C UNK 0 -4.919 -1.273 -1.496 0.00 0.00 C+0 HETATM 36 O UNK 0 -5.660 -0.868 -2.597 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.194 -0.919 0.401 0.00 0.00 C+0 HETATM 38 O UNK 0 -1.494 -2.081 0.780 0.00 0.00 O+0 HETATM 39 C UNK 0 7.998 -0.189 1.927 0.00 0.00 C+0 HETATM 40 O UNK 0 7.973 1.077 1.369 0.00 0.00 O+0 HETATM 41 H UNK 0 7.345 0.745 -0.997 0.00 0.00 H+0 HETATM 42 H UNK 0 8.550 -0.016 -2.153 0.00 0.00 H+0 HETATM 43 H UNK 0 9.160 0.794 -0.653 0.00 0.00 H+0 HETATM 44 H UNK 0 7.805 -1.886 -1.077 0.00 0.00 H+0 HETATM 45 H UNK 0 9.280 -1.446 -0.116 0.00 0.00 H+0 HETATM 46 H UNK 0 7.528 -2.194 1.281 0.00 0.00 H+0 HETATM 47 H UNK 0 5.787 0.235 0.365 0.00 0.00 H+0 HETATM 48 H UNK 0 4.465 -3.649 1.083 0.00 0.00 H+0 HETATM 49 H UNK 0 6.121 -3.334 0.607 0.00 0.00 H+0 HETATM 50 H UNK 0 5.613 -3.054 2.357 0.00 0.00 H+0 HETATM 51 H UNK 0 3.539 -0.100 0.360 0.00 0.00 H+0 HETATM 52 H UNK 0 2.808 -2.859 1.178 0.00 0.00 H+0 HETATM 53 H UNK 0 2.089 2.014 -0.468 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.323 3.848 0.634 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.916 6.168 -0.068 0.00 0.00 H+0 HETATM 56 H UNK 0 0.177 7.613 -1.677 0.00 0.00 H+0 HETATM 57 H UNK 0 1.481 4.651 -3.301 0.00 0.00 H+0 HETATM 58 H UNK 0 1.024 2.317 -2.541 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.582 1.862 -0.582 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.286 0.725 -1.320 0.00 0.00 H+0 HETATM 61 H UNK 0 -7.228 -0.280 -0.980 0.00 0.00 H+0 HETATM 62 H UNK 0 -7.358 0.059 2.014 0.00 0.00 H+0 HETATM 63 H UNK 0 -8.727 -0.399 0.957 0.00 0.00 H+0 HETATM 64 H UNK 0 -7.357 1.921 0.151 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.848 -1.800 1.316 0.00 0.00 H+0 HETATM 66 H UNK 0 -8.525 -3.728 2.002 0.00 0.00 H+0 HETATM 67 H UNK 0 -6.742 -3.786 1.935 0.00 0.00 H+0 HETATM 68 H UNK 0 -7.528 -2.275 2.540 0.00 0.00 H+0 HETATM 69 H UNK 0 -6.220 -2.950 -1.393 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.190 -2.803 0.628 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.958 -1.688 -1.870 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.067 -0.826 -3.388 0.00 0.00 H+0 HETATM 73 H UNK 0 8.985 -0.508 2.260 0.00 0.00 H+0 HETATM 74 H UNK 0 7.222 -0.187 2.747 0.00 0.00 H+0 HETATM 75 H UNK 0 7.135 1.560 1.478 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 1 3 44 45 CONECT 3 2 4 39 46 CONECT 4 3 5 47 CONECT 5 4 6 7 CONECT 6 5 48 49 50 CONECT 7 5 8 51 CONECT 8 7 9 52 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 37 CONECT 12 11 13 14 CONECT 13 12 53 CONECT 14 12 15 22 CONECT 15 14 16 21 CONECT 16 15 17 54 CONECT 17 16 18 55 CONECT 18 17 19 20 CONECT 19 18 56 CONECT 20 18 21 57 CONECT 21 20 15 58 CONECT 22 14 23 59 CONECT 23 22 24 37 CONECT 24 23 25 CONECT 25 24 26 35 60 CONECT 26 25 27 CONECT 27 26 28 30 61 CONECT 28 27 29 62 63 CONECT 29 28 64 CONECT 30 27 31 33 65 CONECT 31 30 32 CONECT 32 31 66 67 68 CONECT 33 30 34 35 69 CONECT 34 33 70 CONECT 35 33 36 25 71 CONECT 36 35 72 CONECT 37 23 38 11 CONECT 38 37 CONECT 39 3 40 73 74 CONECT 40 39 75 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 2 CONECT 45 2 CONECT 46 3 CONECT 47 4 CONECT 48 6 CONECT 49 6 CONECT 50 6 CONECT 51 7 CONECT 52 8 CONECT 53 13 CONECT 54 16 CONECT 55 17 CONECT 56 19 CONECT 57 20 CONECT 58 21 CONECT 59 22 CONECT 60 25 CONECT 61 27 CONECT 62 28 CONECT 63 28 CONECT 64 29 CONECT 65 30 CONECT 66 32 CONECT 67 32 CONECT 68 32 CONECT 69 33 CONECT 70 34 CONECT 71 35 CONECT 72 36 CONECT 73 39 CONECT 74 39 CONECT 75 40 MASTER 0 0 0 0 0 0 0 0 75 0 154 0 END SMILES for NP0016025 (Pyridovericin-N-O-(4-O-methyl-β-D-glucopyranoside))[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])N(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(=O)C(C(=O)C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])O[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])=C1O[H] INCHI for NP0016025 (Pyridovericin-N-O-(4-O-methyl-β-D-glucopyranoside))InChI=1S/C28H35NO11/c1-4-16(13-30)11-15(2)5-10-20(33)22-23(34)19(17-6-8-18(32)9-7-17)12-29(27(22)37)40-28-25(36)24(35)26(38-3)21(14-31)39-28/h5-12,16,21,24-26,28,30-32,34-36H,4,13-14H2,1-3H3/b10-5+,15-11+/t16-,21-,24-,25-,26-,28+/m1/s1 3D Structure for NP0016025 (Pyridovericin-N-O-(4-O-methyl-β-D-glucopyranoside)) | 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Synonyms |
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Chemical Formula | C28H35NO11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 561.5840 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 561.22101 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 1-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-4-hydroxy-3-[(2E,4E,6R)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)-1,2-dihydropyridin-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 1-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-4-hydroxy-3-[(2E,4E,6R)-6-(hydroxymethyl)-4-methylocta-2,4-dienoyl]-5-(4-hydroxyphenyl)pyridin-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@@H](CO)\C=C(/C)\C=C\C(=O)C1=C(O)C(=CN(O[C@@H]2O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]2O)C1=O)C1=CC=C(O)C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H35NO11/c1-4-16(13-30)11-15(2)5-10-20(33)22-23(34)19(17-6-8-18(32)9-7-17)12-29(27(22)37)40-28-25(36)24(35)26(38-3)21(14-31)39-28/h5-12,16,21,24-26,28,30-32,34-36H,4,13-14H2,1-3H3/b10-5+,15-11+/t16-,21-,24-,25-,26-,28+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RIHCJQKHCQUHTI-KBXNSDCVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | NPA024513 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78436222 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139591635 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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