Showing NP-Card for Ambruticin (NP0021337)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 06:36:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:36:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0021337 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ambruticin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Ambruticin is found in Polyangium and Sorangium cellulosum. It was first documented in 1977 (PMID: 407203). Based on a literature review very few articles have been published on Ambruticin. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0021337 (Ambruticin)Mrv1652307042107593D 76 78 0 0 0 0 999 V2000 8.6012 1.4153 1.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6264 0.5393 1.2077 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2155 1.1444 -0.1338 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3429 0.3613 -0.8141 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0103 0.5734 -0.6977 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1884 -0.6283 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1835 -1.3049 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4008 -1.1621 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 -2.3366 -1.1565 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9117 -3.3330 -2.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1176 -1.9624 -1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -2.1687 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 -1.7660 -0.8830 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3350 -1.7775 0.1062 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4977 -0.8954 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 -0.6659 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6301 0.2151 0.2698 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0869 0.9986 1.3004 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2476 1.6426 0.8776 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4611 2.9572 1.5561 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3338 3.8510 1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3898 3.4589 0.5601 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3448 5.1282 1.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4217 0.7018 1.0568 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9477 -0.6752 0.6487 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6582 -1.4692 1.7567 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7607 -0.6099 -0.2774 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2203 -0.1167 -1.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2137 -2.9631 -0.8800 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7603 -4.2405 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6159 1.6708 0.2614 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5451 2.8021 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8164 2.5594 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8295 3.6635 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2419 1.9213 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2918 0.8032 2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1018 2.2014 2.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1111 -0.4381 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7257 0.4682 1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1753 1.1774 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6762 0.9719 -1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6785 -0.7505 1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 -1.5435 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7047 -2.3027 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3989 -0.6742 -2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 -2.8518 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6278 -4.3553 -1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4314 -2.9930 -3.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0085 -3.2684 -2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 -1.4918 -2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4222 -2.6360 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 -1.0551 -1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1484 -1.9759 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5623 -0.3903 -1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4626 -1.1497 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3130 0.9066 -0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2038 1.8569 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5930 2.7710 2.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4189 3.3751 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5102 5.9329 1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7054 0.6731 2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2827 0.9647 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7522 -1.2176 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8126 -1.2213 2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4465 -1.6643 -0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4393 -0.0794 -2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8742 -2.9910 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1779 -4.8228 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 -3.9790 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6532 -4.7960 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5360 1.2559 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5955 2.0524 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1915 3.7959 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3784 4.5505 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1115 4.0247 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6775 3.3376 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 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 2 0 0 0 0 12 13 1 0 0 0 0 13 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 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 14 29 1 0 0 0 0 29 30 1 0 0 0 0 5 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 3 1 0 0 0 0 29 13 1 0 0 0 0 27 17 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 40 1 6 0 0 0 5 41 1 6 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 1 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 6 0 0 0 14 53 1 1 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 6 0 0 0 19 57 1 6 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 6 0 0 0 26 64 1 0 0 0 0 27 65 1 6 0 0 0 28 66 1 0 0 0 0 29 67 1 6 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 M END 3D MOL for NP0021337 (Ambruticin)RDKit 3D 76 78 0 0 0 0 0 0 0 0999 V2000 8.6012 1.4153 1.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6264 0.5393 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2155 1.1444 -0.1338 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3429 0.3613 -0.8141 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0103 0.5734 -0.6977 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1884 -0.6283 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1835 -1.3049 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4008 -1.1621 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 -2.3366 -1.1565 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9117 -3.3330 -2.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1176 -1.9624 -1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -2.1687 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 -1.7660 -0.8830 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3350 -1.7775 0.1062 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4977 -0.8954 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 -0.6659 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6301 0.2151 0.2698 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0869 0.9986 1.3004 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2476 1.6426 0.8776 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4611 2.9572 1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3338 3.8510 1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3898 3.4589 0.5601 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3448 5.1282 1.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4217 0.7018 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9477 -0.6752 0.6487 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6582 -1.4692 1.7567 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7607 -0.6099 -0.2774 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2203 -0.1167 -1.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2137 -2.9631 -0.8800 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7603 -4.2405 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6159 1.6708 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5451 2.8021 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8164 2.5594 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8295 3.6635 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2419 1.9213 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2918 0.8032 2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1018 2.2014 2.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1111 -0.4381 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7257 0.4682 1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1753 1.1774 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6762 0.9719 -1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6785 -0.7505 1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 -1.5435 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7047 -2.3027 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3989 -0.6742 -2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 -2.8518 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6278 -4.3553 -1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4314 -2.9930 -3.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0085 -3.2684 -2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 -1.4918 -2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4222 -2.6360 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 -1.0551 -1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1484 -1.9759 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5623 -0.3903 -1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4626 -1.1497 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3130 0.9066 -0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2038 1.8569 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5930 2.7710 2.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4189 3.3751 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5102 5.9329 1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7054 0.6731 2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2827 0.9647 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7522 -1.2176 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8126 -1.2213 2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4465 -1.6643 -0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4393 -0.0794 -2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8742 -2.9910 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1779 -4.8228 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 -3.9790 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6532 -4.7960 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5360 1.2559 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5955 2.0524 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1915 3.7959 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3784 4.5505 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1115 4.0247 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6775 3.3376 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 19 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 14 29 1 0 29 30 1 0 5 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 33 3 1 0 29 13 1 0 27 17 1 0 1 35 1 0 1 36 1 0 1 37 1 0 2 38 1 0 2 39 1 0 3 40 1 6 5 41 1 6 7 42 1 0 7 43 1 0 7 44 1 0 8 45 1 0 9 46 1 1 10 47 1 0 10 48 1 0 10 49 1 0 11 50 1 0 12 51 1 0 13 52 1 6 14 53 1 1 15 54 1 0 16 55 1 0 17 56 1 6 19 57 1 6 20 58 1 0 20 59 1 0 23 60 1 0 24 61 1 0 24 62 1 0 25 63 1 6 26 64 1 0 27 65 1 6 28 66 1 0 29 67 1 6 30 68 1 0 30 69 1 0 30 70 1 0 31 71 1 0 31 72 1 0 32 73 1 0 34 74 1 0 34 75 1 0 34 76 1 0 M END 3D SDF for NP0021337 (Ambruticin)Mrv1652307042107593D 76 78 0 0 0 0 999 V2000 8.6012 1.4153 1.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6264 0.5393 1.2077 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2155 1.1444 -0.1338 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3429 0.3613 -0.8141 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0103 0.5734 -0.6977 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1884 -0.6283 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1835 -1.3049 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4008 -1.1621 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 -2.3366 -1.1565 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9117 -3.3330 -2.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1176 -1.9624 -1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -2.1687 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 -1.7660 -0.8830 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3350 -1.7775 0.1062 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4977 -0.8954 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 -0.6659 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6301 0.2151 0.2698 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0869 0.9986 1.3004 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2476 1.6426 0.8776 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4611 2.9572 1.5561 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3338 3.8510 1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3898 3.4589 0.5601 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3448 5.1282 1.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4217 0.7018 1.0568 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9477 -0.6752 0.6487 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6582 -1.4692 1.7567 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7607 -0.6099 -0.2774 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2203 -0.1167 -1.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2137 -2.9631 -0.8800 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7603 -4.2405 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6159 1.6708 0.2614 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5451 2.8021 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8164 2.5594 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8295 3.6635 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2419 1.9213 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2918 0.8032 2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1018 2.2014 2.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1111 -0.4381 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7257 0.4682 1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1753 1.1774 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6762 0.9719 -1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6785 -0.7505 1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 -1.5435 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7047 -2.3027 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3989 -0.6742 -2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 -2.8518 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6278 -4.3553 -1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4314 -2.9930 -3.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0085 -3.2684 -2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 -1.4918 -2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4222 -2.6360 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 -1.0551 -1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1484 -1.9759 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5623 -0.3903 -1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4626 -1.1497 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3130 0.9066 -0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2038 1.8569 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5930 2.7710 2.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4189 3.3751 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5102 5.9329 1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7054 0.6731 2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2827 0.9647 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7522 -1.2176 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8126 -1.2213 2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4465 -1.6643 -0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4393 -0.0794 -2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8742 -2.9910 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1779 -4.8228 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 -3.9790 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6532 -4.7960 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5360 1.2559 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5955 2.0524 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1915 3.7959 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3784 4.5505 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1115 4.0247 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6775 3.3376 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 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 2 0 0 0 0 12 13 1 0 0 0 0 13 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 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 14 29 1 0 0 0 0 29 30 1 0 0 0 0 5 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 3 1 0 0 0 0 29 13 1 0 0 0 0 27 17 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 40 1 6 0 0 0 5 41 1 6 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 1 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 6 0 0 0 14 53 1 1 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 6 0 0 0 19 57 1 6 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 6 0 0 0 26 64 1 0 0 0 0 27 65 1 6 0 0 0 28 66 1 0 0 0 0 29 67 1 6 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > <DATABASE_ID> NP0021337 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@@]1([H])O[C@@]([H])(C(\[H])=C(/[H])[C@]2([H])[C@@]([H])(C(\[H])=C(/[H])[C@]([H])(C(\[H])=C(/C([H])([H])[H])[C@]3([H])O[C@@]([H])(C(=C([H])C3([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C28H42O6/c1-6-24-17(3)8-11-25(34-24)18(4)13-16(2)7-9-21-19(5)22(21)10-12-26-28(32)23(29)14-20(33-26)15-27(30)31/h7-10,12-13,16,19-26,28-29,32H,6,11,14-15H2,1-5H3,(H,30,31)/b9-7+,12-10+,18-13+/t16-,19-,20+,21+,22+,23+,24-,25-,26+,28-/m1/s1 > <INCHI_KEY> TYIXBSJXUFTELJ-LQJOTGEPSA-N > <FORMULA> C28H42O6 > <MOLECULAR_WEIGHT> 474.638 > <EXACT_MASS> 474.298139072 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 76 > <JCHEM_AVERAGE_POLARIZABILITY> 55.48438828258779 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl]ethenyl]-4,5-dihydroxyoxan-2-yl]acetic acid > <ALOGPS_LOGP> 3.96 > <JCHEM_LOGP> 3.8249428236666656 > <ALOGPS_LOGS> -4.46 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 13.107700660026953 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.134221180611502 > <JCHEM_PKA_STRONGEST_BASIC> -3.222689999030126 > <JCHEM_POLAR_SURFACE_AREA> 96.22000000000001 > <JCHEM_REFRACTIVITY> 135.83339999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.65e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> [(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl]ethenyl]-4,5-dihydroxyoxan-2-yl]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0021337 (Ambruticin)RDKit 3D 76 78 0 0 0 0 0 0 0 0999 V2000 8.6012 1.4153 1.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6264 0.5393 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2155 1.1444 -0.1338 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3429 0.3613 -0.8141 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0103 0.5734 -0.6977 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1884 -0.6283 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1835 -1.3049 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4008 -1.1621 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 -2.3366 -1.1565 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9117 -3.3330 -2.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1176 -1.9624 -1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -2.1687 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 -1.7660 -0.8830 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3350 -1.7775 0.1062 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4977 -0.8954 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 -0.6659 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6301 0.2151 0.2698 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0869 0.9986 1.3004 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2476 1.6426 0.8776 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4611 2.9572 1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3338 3.8510 1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3898 3.4589 0.5601 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3448 5.1282 1.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4217 0.7018 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9477 -0.6752 0.6487 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6582 -1.4692 1.7567 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7607 -0.6099 -0.2774 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2203 -0.1167 -1.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2137 -2.9631 -0.8800 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7603 -4.2405 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6159 1.6708 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5451 2.8021 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8164 2.5594 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8295 3.6635 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2419 1.9213 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2918 0.8032 2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1018 2.2014 2.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1111 -0.4381 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7257 0.4682 1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1753 1.1774 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6762 0.9719 -1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6785 -0.7505 1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 -1.5435 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7047 -2.3027 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3989 -0.6742 -2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 -2.8518 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6278 -4.3553 -1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4314 -2.9930 -3.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0085 -3.2684 -2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 -1.4918 -2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4222 -2.6360 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 -1.0551 -1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1484 -1.9759 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5623 -0.3903 -1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4626 -1.1497 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3130 0.9066 -0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2038 1.8569 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5930 2.7710 2.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4189 3.3751 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5102 5.9329 1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7054 0.6731 2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2827 0.9647 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7522 -1.2176 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8126 -1.2213 2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4465 -1.6643 -0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4393 -0.0794 -2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8742 -2.9910 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1779 -4.8228 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 -3.9790 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6532 -4.7960 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5360 1.2559 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5955 2.0524 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1915 3.7959 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3784 4.5505 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1115 4.0247 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6775 3.3376 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 19 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 14 29 1 0 29 30 1 0 5 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 33 3 1 0 29 13 1 0 27 17 1 0 1 35 1 0 1 36 1 0 1 37 1 0 2 38 1 0 2 39 1 0 3 40 1 6 5 41 1 6 7 42 1 0 7 43 1 0 7 44 1 0 8 45 1 0 9 46 1 1 10 47 1 0 10 48 1 0 10 49 1 0 11 50 1 0 12 51 1 0 13 52 1 6 14 53 1 1 15 54 1 0 16 55 1 0 17 56 1 6 19 57 1 6 20 58 1 0 20 59 1 0 23 60 1 0 24 61 1 0 24 62 1 0 25 63 1 6 26 64 1 0 27 65 1 6 28 66 1 0 29 67 1 6 30 68 1 0 30 69 1 0 30 70 1 0 31 71 1 0 31 72 1 0 32 73 1 0 34 74 1 0 34 75 1 0 34 76 1 0 M END PDB for NP0021337 (Ambruticin)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 8.601 1.415 1.959 0.00 0.00 C+0 HETATM 2 C UNK 0 7.626 0.539 1.208 0.00 0.00 C+0 HETATM 3 C UNK 0 7.215 1.144 -0.134 0.00 0.00 C+0 HETATM 4 O UNK 0 6.343 0.361 -0.814 0.00 0.00 O+0 HETATM 5 C UNK 0 5.010 0.573 -0.698 0.00 0.00 C+0 HETATM 6 C UNK 0 4.188 -0.628 -0.388 0.00 0.00 C+0 HETATM 7 C UNK 0 4.184 -1.305 0.936 0.00 0.00 C+0 HETATM 8 C UNK 0 3.401 -1.162 -1.325 0.00 0.00 C+0 HETATM 9 C UNK 0 2.544 -2.337 -1.157 0.00 0.00 C+0 HETATM 10 C UNK 0 2.912 -3.333 -2.265 0.00 0.00 C+0 HETATM 11 C UNK 0 1.118 -1.962 -1.412 0.00 0.00 C+0 HETATM 12 C UNK 0 0.137 -2.169 -0.539 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.233 -1.766 -0.883 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.335 -1.778 0.106 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.498 -0.895 -0.211 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.497 -0.666 0.624 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.630 0.215 0.270 0.00 0.00 C+0 HETATM 18 O UNK 0 -6.087 0.999 1.300 0.00 0.00 O+0 HETATM 19 C UNK 0 -7.248 1.643 0.878 0.00 0.00 C+0 HETATM 20 C UNK 0 -7.461 2.957 1.556 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.334 3.851 1.276 0.00 0.00 C+0 HETATM 22 O UNK 0 -5.390 3.459 0.560 0.00 0.00 O+0 HETATM 23 O UNK 0 -6.345 5.128 1.822 0.00 0.00 O+0 HETATM 24 C UNK 0 -8.422 0.702 1.057 0.00 0.00 C+0 HETATM 25 C UNK 0 -7.948 -0.675 0.649 0.00 0.00 C+0 HETATM 26 O UNK 0 -7.658 -1.469 1.757 0.00 0.00 O+0 HETATM 27 C UNK 0 -6.761 -0.610 -0.277 0.00 0.00 C+0 HETATM 28 O UNK 0 -7.220 -0.117 -1.510 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.214 -2.963 -0.880 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.760 -4.240 -0.234 0.00 0.00 C+0 HETATM 31 C UNK 0 4.616 1.671 0.261 0.00 0.00 C+0 HETATM 32 C UNK 0 5.545 2.802 0.244 0.00 0.00 C+0 HETATM 33 C UNK 0 6.816 2.559 0.051 0.00 0.00 C+0 HETATM 34 C UNK 0 7.830 3.664 0.009 0.00 0.00 C+0 HETATM 35 H UNK 0 9.242 1.921 1.210 0.00 0.00 H+0 HETATM 36 H UNK 0 9.292 0.803 2.590 0.00 0.00 H+0 HETATM 37 H UNK 0 8.102 2.201 2.550 0.00 0.00 H+0 HETATM 38 H UNK 0 8.111 -0.438 1.058 0.00 0.00 H+0 HETATM 39 H UNK 0 6.726 0.468 1.883 0.00 0.00 H+0 HETATM 40 H UNK 0 8.175 1.177 -0.732 0.00 0.00 H+0 HETATM 41 H UNK 0 4.676 0.972 -1.709 0.00 0.00 H+0 HETATM 42 H UNK 0 4.678 -0.751 1.730 0.00 0.00 H+0 HETATM 43 H UNK 0 3.155 -1.544 1.278 0.00 0.00 H+0 HETATM 44 H UNK 0 4.705 -2.303 0.859 0.00 0.00 H+0 HETATM 45 H UNK 0 3.399 -0.674 -2.306 0.00 0.00 H+0 HETATM 46 H UNK 0 2.658 -2.852 -0.199 0.00 0.00 H+0 HETATM 47 H UNK 0 2.628 -4.355 -1.968 0.00 0.00 H+0 HETATM 48 H UNK 0 2.431 -2.993 -3.200 0.00 0.00 H+0 HETATM 49 H UNK 0 4.008 -3.268 -2.418 0.00 0.00 H+0 HETATM 50 H UNK 0 0.860 -1.492 -2.369 0.00 0.00 H+0 HETATM 51 H UNK 0 0.422 -2.636 0.399 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.317 -1.055 -1.740 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.148 -1.976 1.169 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.562 -0.390 -1.186 0.00 0.00 H+0 HETATM 55 H UNK 0 -4.463 -1.150 1.593 0.00 0.00 H+0 HETATM 56 H UNK 0 -5.313 0.907 -0.553 0.00 0.00 H+0 HETATM 57 H UNK 0 -7.204 1.857 -0.229 0.00 0.00 H+0 HETATM 58 H UNK 0 -7.593 2.771 2.642 0.00 0.00 H+0 HETATM 59 H UNK 0 -8.419 3.375 1.184 0.00 0.00 H+0 HETATM 60 H UNK 0 -6.510 5.933 1.234 0.00 0.00 H+0 HETATM 61 H UNK 0 -8.705 0.673 2.135 0.00 0.00 H+0 HETATM 62 H UNK 0 -9.283 0.965 0.438 0.00 0.00 H+0 HETATM 63 H UNK 0 -8.752 -1.218 0.083 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.813 -1.221 2.187 0.00 0.00 H+0 HETATM 65 H UNK 0 -6.447 -1.664 -0.468 0.00 0.00 H+0 HETATM 66 H UNK 0 -6.439 -0.079 -2.101 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.874 -2.991 -1.746 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.178 -4.823 -0.978 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.133 -3.979 0.645 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.653 -4.796 0.135 0.00 0.00 H+0 HETATM 71 H UNK 0 4.536 1.256 1.284 0.00 0.00 H+0 HETATM 72 H UNK 0 3.595 2.052 0.003 0.00 0.00 H+0 HETATM 73 H UNK 0 5.191 3.796 0.384 0.00 0.00 H+0 HETATM 74 H UNK 0 7.378 4.551 -0.522 0.00 0.00 H+0 HETATM 75 H UNK 0 8.111 4.025 1.004 0.00 0.00 H+0 HETATM 76 H UNK 0 8.678 3.338 -0.629 0.00 0.00 H+0 CONECT 1 2 35 36 37 CONECT 2 1 3 38 39 CONECT 3 2 4 33 40 CONECT 4 3 5 CONECT 5 4 6 31 41 CONECT 6 5 7 8 CONECT 7 6 42 43 44 CONECT 8 6 9 45 CONECT 9 8 10 11 46 CONECT 10 9 47 48 49 CONECT 11 9 12 50 CONECT 12 11 13 51 CONECT 13 12 14 29 52 CONECT 14 13 15 29 53 CONECT 15 14 16 54 CONECT 16 15 17 55 CONECT 17 16 18 27 56 CONECT 18 17 19 CONECT 19 18 20 24 57 CONECT 20 19 21 58 59 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 60 CONECT 24 19 25 61 62 CONECT 25 24 26 27 63 CONECT 26 25 64 CONECT 27 25 28 17 65 CONECT 28 27 66 CONECT 29 14 30 13 67 CONECT 30 29 68 69 70 CONECT 31 5 32 71 72 CONECT 32 31 33 73 CONECT 33 32 34 3 CONECT 34 33 74 75 76 CONECT 35 1 CONECT 36 1 CONECT 37 1 CONECT 38 2 CONECT 39 2 CONECT 40 3 CONECT 41 5 CONECT 42 7 CONECT 43 7 CONECT 44 7 CONECT 45 8 CONECT 46 9 CONECT 47 10 CONECT 48 10 CONECT 49 10 CONECT 50 11 CONECT 51 12 CONECT 52 13 CONECT 53 14 CONECT 54 15 CONECT 55 16 CONECT 56 17 CONECT 57 19 CONECT 58 20 CONECT 59 20 CONECT 60 23 CONECT 61 24 CONECT 62 24 CONECT 63 25 CONECT 64 26 CONECT 65 27 CONECT 66 28 CONECT 67 29 CONECT 68 30 CONECT 69 30 CONECT 70 30 CONECT 71 31 CONECT 72 31 CONECT 73 32 CONECT 74 34 CONECT 75 34 CONECT 76 34 MASTER 0 0 0 0 0 0 0 0 76 0 156 0 END SMILES for NP0021337 (Ambruticin)[H]OC(=O)C([H])([H])[C@@]1([H])O[C@@]([H])(C(\[H])=C(/[H])[C@]2([H])[C@@]([H])(C(\[H])=C(/[H])[C@]([H])(C(\[H])=C(/C([H])([H])[H])[C@]3([H])O[C@@]([H])(C(=C([H])C3([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C1([H])[H] INCHI for NP0021337 (Ambruticin)InChI=1S/C28H42O6/c1-6-24-17(3)8-11-25(34-24)18(4)13-16(2)7-9-21-19(5)22(21)10-12-26-28(32)23(29)14-20(33-26)15-27(30)31/h7-10,12-13,16,19-26,28-29,32H,6,11,14-15H2,1-5H3,(H,30,31)/b9-7+,12-10+,18-13+/t16-,19-,20+,21+,22+,23+,24-,25-,26+,28-/m1/s1 3D Structure for NP0021337 (Ambruticin) | 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Synonyms |
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Chemical Formula | C28H42O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 474.6380 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 474.29814 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl]ethenyl]-4,5-dihydroxyoxan-2-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl]ethenyl]-4,5-dihydroxyoxan-2-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H]1O[C@H](CC=C1C)C(\C)=C\[C@H](C)\C=C\[C@H]1[C@@H](C)[C@@H]1\C=C\[C@@H]1O[C@H](CC(O)=O)C[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H42O6/c1-6-24-17(3)8-11-25(34-24)18(4)13-16(2)7-9-21-19(5)22(21)10-12-26-28(32)23(29)14-20(33-26)15-27(30)31/h7-10,12-13,16,19-26,28-29,32H,6,11,14-15H2,1-5H3,(H,30,31)/b9-7+,12-10+,18-13+/t16-,19-,20+,21+,22+,23+,24-,25-,26+,28-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | TYIXBSJXUFTELJ-LQJOTGEPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Species Where Detected |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA020401 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00018131 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 5293744 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 6918547 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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