Showing NP-Card for Mohangic acid A (NP0015124)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 00:14:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:19:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0015124 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Mohangic acid A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Mohangic acid A is found in Streptomyces sp. It was first documented in 2016 (PMID: 26798949). Based on a literature review very few articles have been published on (3R,4E,6E,8E,10R,11S,12R,14R,15R)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0015124 (Mohangic acid A)Mrv1652306242117163D 70 70 0 0 0 0 999 V2000 1.0769 -2.1203 1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4790 -0.8629 0.7201 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7619 -0.3676 1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9079 -0.4181 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 0.1034 1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2875 0.1441 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6043 0.1899 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9429 -0.2863 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2703 -0.3010 -1.2604 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5481 -1.6442 -1.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4083 0.1412 -0.4212 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3165 1.5432 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0711 1.8833 0.9734 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5185 2.5104 -0.5649 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 0.2624 0.7162 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2721 1.3131 0.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 0.2868 0.0444 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3604 1.7188 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8254 -0.6620 -0.0896 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5999 -1.2756 0.9787 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2738 -0.3212 1.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8641 -1.8867 0.2434 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5571 -2.7527 -0.7233 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8663 -0.8146 0.0291 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0956 -1.1922 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2337 -2.3095 -1.2855 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1608 -0.2009 -0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3028 -0.4278 -1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3480 0.4793 -1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2547 1.6425 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3538 2.5485 -0.8222 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1272 1.8955 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0815 0.9625 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 -3.0191 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0785 -1.9859 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7464 -2.3556 2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7154 -1.1362 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7337 0.0604 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9079 -0.8694 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9132 0.6933 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6491 0.1375 2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4645 0.5847 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1171 -0.6898 -1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2811 0.3110 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7172 -2.0906 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4771 -0.5542 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3722 -0.0293 -0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5054 3.4507 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5026 0.7425 1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 1.0145 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4718 0.5148 -1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 1.8416 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3142 1.7804 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6858 2.4890 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4416 -1.5263 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5681 -0.1960 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1658 -2.1012 1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4925 -0.0364 2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7111 0.5529 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0527 -0.8298 2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3086 -2.4899 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8715 -2.5242 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3070 -0.4790 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4934 0.1286 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4005 -1.3244 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2327 0.2935 -2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4476 3.2106 -1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0844 2.6071 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0695 2.8043 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2377 1.2384 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 27 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 37 1 6 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 6 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 1 0 0 0 16 50 1 0 0 0 0 17 51 1 6 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 1 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 1 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 M END 3D MOL for NP0015124 (Mohangic acid A)RDKit 3D 70 70 0 0 0 0 0 0 0 0999 V2000 1.0769 -2.1203 1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4790 -0.8629 0.7201 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7619 -0.3676 1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9079 -0.4181 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 0.1034 1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2875 0.1441 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6043 0.1899 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9429 -0.2863 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2703 -0.3010 -1.2604 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5481 -1.6442 -1.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4083 0.1412 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3165 1.5432 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0711 1.8833 0.9734 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5185 2.5104 -0.5649 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 0.2624 0.7162 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2721 1.3131 0.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 0.2868 0.0444 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3604 1.7188 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8254 -0.6620 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5999 -1.2756 0.9787 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2738 -0.3212 1.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8641 -1.8867 0.2434 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5571 -2.7527 -0.7233 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8663 -0.8146 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0956 -1.1922 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2337 -2.3095 -1.2855 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1608 -0.2009 -0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3028 -0.4278 -1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3480 0.4793 -1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2547 1.6425 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3538 2.5485 -0.8222 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1272 1.8955 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0815 0.9625 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 -3.0191 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0785 -1.9859 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7464 -2.3556 2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7154 -1.1362 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7337 0.0604 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9079 -0.8694 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9132 0.6933 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6491 0.1375 2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4645 0.5847 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1171 -0.6898 -1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2811 0.3110 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7172 -2.0906 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4771 -0.5542 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3722 -0.0293 -0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5054 3.4507 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5026 0.7425 1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 1.0145 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4718 0.5148 -1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 1.8416 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3142 1.7804 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6858 2.4890 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4416 -1.5263 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5681 -0.1960 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1658 -2.1012 1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4925 -0.0364 2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7111 0.5529 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0527 -0.8298 2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3086 -2.4899 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8715 -2.5242 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3070 -0.4790 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4934 0.1286 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4005 -1.3244 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2327 0.2935 -2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4476 3.2106 -1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0844 2.6071 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0695 2.8043 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2377 1.2384 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 2 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 27 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 37 1 6 3 38 1 0 4 39 1 0 5 40 1 0 6 41 1 0 7 42 1 0 8 43 1 0 9 44 1 6 10 45 1 0 11 46 1 0 11 47 1 0 14 48 1 0 15 49 1 1 16 50 1 0 17 51 1 6 18 52 1 0 18 53 1 0 18 54 1 0 19 55 1 0 19 56 1 0 20 57 1 1 21 58 1 0 21 59 1 0 21 60 1 0 22 61 1 1 23 62 1 0 24 63 1 0 24 64 1 0 28 65 1 0 29 66 1 0 31 67 1 0 31 68 1 0 32 69 1 0 33 70 1 0 M END 3D SDF for NP0015124 (Mohangic acid A)Mrv1652306242117163D 70 70 0 0 0 0 999 V2000 1.0769 -2.1203 1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4790 -0.8629 0.7201 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7619 -0.3676 1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9079 -0.4181 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 0.1034 1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2875 0.1441 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6043 0.1899 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9429 -0.2863 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2703 -0.3010 -1.2604 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5481 -1.6442 -1.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4083 0.1412 -0.4212 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3165 1.5432 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0711 1.8833 0.9734 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5185 2.5104 -0.5649 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 0.2624 0.7162 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2721 1.3131 0.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 0.2868 0.0444 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3604 1.7188 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8254 -0.6620 -0.0896 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5999 -1.2756 0.9787 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2738 -0.3212 1.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8641 -1.8867 0.2434 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5571 -2.7527 -0.7233 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8663 -0.8146 0.0291 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0956 -1.1922 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2337 -2.3095 -1.2855 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1608 -0.2009 -0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3028 -0.4278 -1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3480 0.4793 -1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2547 1.6425 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3538 2.5485 -0.8222 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1272 1.8955 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0815 0.9625 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 -3.0191 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0785 -1.9859 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7464 -2.3556 2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7154 -1.1362 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7337 0.0604 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9079 -0.8694 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9132 0.6933 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6491 0.1375 2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4645 0.5847 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1171 -0.6898 -1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2811 0.3110 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7172 -2.0906 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4771 -0.5542 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3722 -0.0293 -0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5054 3.4507 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5026 0.7425 1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 1.0145 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4718 0.5148 -1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 1.8416 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3142 1.7804 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6858 2.4890 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4416 -1.5263 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5681 -0.1960 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1658 -2.1012 1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4925 -0.0364 2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7111 0.5529 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0527 -0.8298 2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3086 -2.4899 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8715 -2.5242 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3070 -0.4790 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4934 0.1286 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4005 -1.3244 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2327 0.2935 -2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4476 3.2106 -1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0844 2.6071 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0695 2.8043 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2377 1.2384 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 27 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 37 1 6 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 6 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 1 0 0 0 16 50 1 0 0 0 0 17 51 1 6 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 1 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 1 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 M END > <DATABASE_ID> NP0015124 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/[H])C([H])=C([H])C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C(=O)C1=C([H])C([H])=C(N([H])[H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C26H37NO6/c1-17(8-6-4-5-7-9-22(28)15-25(31)32)26(33)19(3)14-18(2)23(29)16-24(30)20-10-12-21(27)13-11-20/h4-13,17-19,22-23,26,28-29,33H,14-16,27H2,1-3H3,(H,31,32)/b5-4-,8-6+,9-7+/t17-,18-,19-,22+,23-,26-/m1/s1 > <INCHI_KEY> BZNPBFDQMIZFAM-JOCHRXQZSA-N > <FORMULA> C26H37NO6 > <MOLECULAR_WEIGHT> 459.583 > <EXACT_MASS> 459.262087915 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 70 > <JCHEM_AVERAGE_POLARIZABILITY> 53.42540215239973 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3R,4E,8E,10R,11S,12R,14R,15R)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid > <ALOGPS_LOGP> 3.25 > <JCHEM_LOGP> 2.4603843766279914 > <ALOGPS_LOGS> -4.65 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.48992943451811 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.4956168273194494 > <JCHEM_PKA_STRONGEST_BASIC> 2.9665407730764017 > <JCHEM_POLAR_SURFACE_AREA> 141.08 > <JCHEM_REFRACTIVITY> 133.17859999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 14 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.04e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3R,4E,8E,10R,11S,12R,14R,15R)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0015124 (Mohangic acid A)RDKit 3D 70 70 0 0 0 0 0 0 0 0999 V2000 1.0769 -2.1203 1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4790 -0.8629 0.7201 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7619 -0.3676 1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9079 -0.4181 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 0.1034 1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2875 0.1441 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6043 0.1899 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9429 -0.2863 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2703 -0.3010 -1.2604 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5481 -1.6442 -1.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4083 0.1412 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3165 1.5432 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0711 1.8833 0.9734 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5185 2.5104 -0.5649 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 0.2624 0.7162 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2721 1.3131 0.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 0.2868 0.0444 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3604 1.7188 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8254 -0.6620 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5999 -1.2756 0.9787 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2738 -0.3212 1.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8641 -1.8867 0.2434 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5571 -2.7527 -0.7233 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8663 -0.8146 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0956 -1.1922 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2337 -2.3095 -1.2855 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1608 -0.2009 -0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3028 -0.4278 -1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3480 0.4793 -1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2547 1.6425 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3538 2.5485 -0.8222 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1272 1.8955 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0815 0.9625 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 -3.0191 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0785 -1.9859 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7464 -2.3556 2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7154 -1.1362 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7337 0.0604 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9079 -0.8694 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9132 0.6933 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6491 0.1375 2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4645 0.5847 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1171 -0.6898 -1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2811 0.3110 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7172 -2.0906 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4771 -0.5542 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3722 -0.0293 -0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5054 3.4507 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5026 0.7425 1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 1.0145 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4718 0.5148 -1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 1.8416 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3142 1.7804 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6858 2.4890 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4416 -1.5263 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5681 -0.1960 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1658 -2.1012 1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4925 -0.0364 2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7111 0.5529 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0527 -0.8298 2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3086 -2.4899 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8715 -2.5242 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3070 -0.4790 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4934 0.1286 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4005 -1.3244 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2327 0.2935 -2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4476 3.2106 -1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0844 2.6071 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0695 2.8043 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2377 1.2384 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 2 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 27 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 37 1 6 3 38 1 0 4 39 1 0 5 40 1 0 6 41 1 0 7 42 1 0 8 43 1 0 9 44 1 6 10 45 1 0 11 46 1 0 11 47 1 0 14 48 1 0 15 49 1 1 16 50 1 0 17 51 1 6 18 52 1 0 18 53 1 0 18 54 1 0 19 55 1 0 19 56 1 0 20 57 1 1 21 58 1 0 21 59 1 0 21 60 1 0 22 61 1 1 23 62 1 0 24 63 1 0 24 64 1 0 28 65 1 0 29 66 1 0 31 67 1 0 31 68 1 0 32 69 1 0 33 70 1 0 M END PDB for NP0015124 (Mohangic acid A)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 1.077 -2.120 1.407 0.00 0.00 C+0 HETATM 2 C UNK 0 1.479 -0.863 0.720 0.00 0.00 C+0 HETATM 3 C UNK 0 2.762 -0.368 1.267 0.00 0.00 C+0 HETATM 4 C UNK 0 3.908 -0.418 0.645 0.00 0.00 C+0 HETATM 5 C UNK 0 5.107 0.103 1.252 0.00 0.00 C+0 HETATM 6 C UNK 0 6.287 0.144 0.888 0.00 0.00 C+0 HETATM 7 C UNK 0 7.604 0.190 0.483 0.00 0.00 C+0 HETATM 8 C UNK 0 7.943 -0.286 -0.719 0.00 0.00 C+0 HETATM 9 C UNK 0 9.270 -0.301 -1.260 0.00 0.00 C+0 HETATM 10 O UNK 0 9.548 -1.644 -1.628 0.00 0.00 O+0 HETATM 11 C UNK 0 10.408 0.141 -0.421 0.00 0.00 C+0 HETATM 12 C UNK 0 10.316 1.543 -0.010 0.00 0.00 C+0 HETATM 13 O UNK 0 11.071 1.883 0.973 0.00 0.00 O+0 HETATM 14 O UNK 0 9.518 2.510 -0.565 0.00 0.00 O+0 HETATM 15 C UNK 0 0.500 0.262 0.716 0.00 0.00 C+0 HETATM 16 O UNK 0 1.272 1.313 0.031 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.756 0.287 0.044 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.360 1.719 0.379 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.825 -0.662 -0.090 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.600 -1.276 0.979 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.274 -0.321 1.938 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.864 -1.887 0.243 0.00 0.00 C+0 HETATM 23 O UNK 0 -3.557 -2.753 -0.723 0.00 0.00 O+0 HETATM 24 C UNK 0 -4.866 -0.815 0.029 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.096 -1.192 -0.708 0.00 0.00 C+0 HETATM 26 O UNK 0 -6.234 -2.309 -1.286 0.00 0.00 O+0 HETATM 27 C UNK 0 -7.161 -0.201 -0.742 0.00 0.00 C+0 HETATM 28 C UNK 0 -8.303 -0.428 -1.483 0.00 0.00 C+0 HETATM 29 C UNK 0 -9.348 0.479 -1.508 0.00 0.00 C+0 HETATM 30 C UNK 0 -9.255 1.643 -0.780 0.00 0.00 C+0 HETATM 31 N UNK 0 -10.354 2.549 -0.822 0.00 0.00 N+0 HETATM 32 C UNK 0 -8.127 1.896 -0.032 0.00 0.00 C+0 HETATM 33 C UNK 0 -7.082 0.963 -0.021 0.00 0.00 C+0 HETATM 34 H UNK 0 1.137 -3.019 0.740 0.00 0.00 H+0 HETATM 35 H UNK 0 0.079 -1.986 1.847 0.00 0.00 H+0 HETATM 36 H UNK 0 1.746 -2.356 2.291 0.00 0.00 H+0 HETATM 37 H UNK 0 1.715 -1.136 -0.367 0.00 0.00 H+0 HETATM 38 H UNK 0 2.734 0.060 2.251 0.00 0.00 H+0 HETATM 39 H UNK 0 3.908 -0.869 -0.332 0.00 0.00 H+0 HETATM 40 H UNK 0 4.913 0.693 2.164 0.00 0.00 H+0 HETATM 41 H UNK 0 6.649 0.138 2.238 0.00 0.00 H+0 HETATM 42 H UNK 0 8.464 0.585 1.033 0.00 0.00 H+0 HETATM 43 H UNK 0 7.117 -0.690 -1.319 0.00 0.00 H+0 HETATM 44 H UNK 0 9.281 0.311 -2.234 0.00 0.00 H+0 HETATM 45 H UNK 0 8.717 -2.091 -1.985 0.00 0.00 H+0 HETATM 46 H UNK 0 10.477 -0.554 0.454 0.00 0.00 H+0 HETATM 47 H UNK 0 11.372 -0.029 -0.991 0.00 0.00 H+0 HETATM 48 H UNK 0 9.505 3.451 -0.171 0.00 0.00 H+0 HETATM 49 H UNK 0 0.503 0.743 1.755 0.00 0.00 H+0 HETATM 50 H UNK 0 1.426 1.014 -0.878 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.472 0.515 -1.083 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.399 1.842 1.468 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.314 1.780 -0.161 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.686 2.489 -0.030 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.442 -1.526 -0.744 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.568 -0.196 -0.819 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.166 -2.101 1.490 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.493 -0.036 2.716 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.711 0.553 1.468 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.053 -0.830 2.534 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.309 -2.490 1.138 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.872 -2.524 -1.635 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.307 -0.479 1.052 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.493 0.129 -0.402 0.00 0.00 H+0 HETATM 65 H UNK 0 -8.400 -1.324 -2.055 0.00 0.00 H+0 HETATM 66 H UNK 0 -10.233 0.294 -2.088 0.00 0.00 H+0 HETATM 67 H UNK 0 -10.448 3.211 -1.641 0.00 0.00 H+0 HETATM 68 H UNK 0 -11.084 2.607 -0.090 0.00 0.00 H+0 HETATM 69 H UNK 0 -8.069 2.804 0.533 0.00 0.00 H+0 HETATM 70 H UNK 0 -6.238 1.238 0.588 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 1 3 15 37 CONECT 3 2 4 38 CONECT 4 3 5 39 CONECT 5 4 6 40 CONECT 6 5 7 41 CONECT 7 6 8 42 CONECT 8 7 9 43 CONECT 9 8 10 11 44 CONECT 10 9 45 CONECT 11 9 12 46 47 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 48 CONECT 15 2 16 17 49 CONECT 16 15 50 CONECT 17 15 18 19 51 CONECT 18 17 52 53 54 CONECT 19 17 20 55 56 CONECT 20 19 21 22 57 CONECT 21 20 58 59 60 CONECT 22 20 23 24 61 CONECT 23 22 62 CONECT 24 22 25 63 64 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 33 CONECT 28 27 29 65 CONECT 29 28 30 66 CONECT 30 29 31 32 CONECT 31 30 67 68 CONECT 32 30 33 69 CONECT 33 32 27 70 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 2 CONECT 38 3 CONECT 39 4 CONECT 40 5 CONECT 41 6 CONECT 42 7 CONECT 43 8 CONECT 44 9 CONECT 45 10 CONECT 46 11 CONECT 47 11 CONECT 48 14 CONECT 49 15 CONECT 50 16 CONECT 51 17 CONECT 52 18 CONECT 53 18 CONECT 54 18 CONECT 55 19 CONECT 56 19 CONECT 57 20 CONECT 58 21 CONECT 59 21 CONECT 60 21 CONECT 61 22 CONECT 62 23 CONECT 63 24 CONECT 64 24 CONECT 65 28 CONECT 66 29 CONECT 67 31 CONECT 68 31 CONECT 69 32 CONECT 70 33 MASTER 0 0 0 0 0 0 0 0 70 0 140 0 END SMILES for NP0015124 (Mohangic acid A)[H]OC(=O)C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/[H])C([H])=C([H])C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C(=O)C1=C([H])C([H])=C(N([H])[H])C([H])=C1[H] INCHI for NP0015124 (Mohangic acid A)InChI=1S/C26H37NO6/c1-17(8-6-4-5-7-9-22(28)15-25(31)32)26(33)19(3)14-18(2)23(29)16-24(30)20-10-12-21(27)13-11-20/h4-13,17-19,22-23,26,28-29,33H,14-16,27H2,1-3H3,(H,31,32)/b5-4-,8-6+,9-7+/t17-,18-,19-,22+,23-,26-/m1/s1 3D Structure for NP0015124 (Mohangic acid A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C26H37NO6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 459.5830 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 459.26209 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3R,4E,8E,10R,11S,12R,14R,15R)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3R,4E,8E,10R,11S,12R,14R,15R)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H](C[C@@H](C)[C@H](O)[C@H](C)\C=C\C=C\C=C\[C@H](O)CC(O)=O)[C@H](O)CC(=O)C1=CC=C(N)C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H37NO6/c1-17(8-6-4-5-7-9-22(28)15-25(31)32)26(33)19(3)14-18(2)23(29)16-24(30)20-10-12-21(27)13-11-20/h4-13,17-19,22-23,26,28-29,33H,14-16,27H2,1-3H3,(H,31,32)/b5-4+,8-6+,9-7+/t17-,18-,19-,22+,23-,26-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BZNPBFDQMIZFAM-JOCHRXQZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA021846 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 58196543 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 127047840 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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