Showing NP-Card for Himalomycin A (NP0005115)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 02:27:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:51:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0005115 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Himalomycin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Himalomycin A is found in Streptomyces sp. and Streptomyces sp. B6921. It was first documented in 2003 (PMID: 14763560). Based on a literature review very few articles have been published on 4-(6-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]Tetradecan-12-yl}-1,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-3-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-3-methylbutanoic acid (PMID: 34380192) (PMID: 34380191) (PMID: 34380190) (PMID: 34380189). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0005115 (Himalomycin A)Mrv1652307012118003D 111118 0 0 0 0 999 V2000 -13.0620 2.5169 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3300 1.1929 0.6175 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.1116 1.3540 1.2354 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1275 0.4932 0.7967 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0885 0.4892 1.6856 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7560 -0.7239 2.2278 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4376 -0.6444 2.9569 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3493 -1.8304 3.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3267 -0.7024 2.1546 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5688 -0.4085 0.8339 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2895 -0.4797 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1007 -1.2742 -1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9197 -1.3309 -1.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 -0.5496 -1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9869 0.2558 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2008 0.2769 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2891 1.1031 1.5743 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 1.0422 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9556 1.7838 1.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 0.9980 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4725 1.7655 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6614 1.7342 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8803 0.9457 -1.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 1.0028 -2.5990 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1777 -0.0674 -2.4443 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7165 -1.4161 -2.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3847 0.2798 -3.3107 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1734 0.4082 -4.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1085 0.2241 -5.3352 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2565 0.7826 -5.5934 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6943 -0.1133 -1.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 -0.4352 -0.0979 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5619 -1.6646 0.6489 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0438 -1.5156 0.8372 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4366 -0.0390 0.8001 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5416 0.0701 1.6413 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6919 0.4644 0.9657 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2326 1.7817 1.4582 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5751 1.9971 0.7689 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5243 0.9590 1.3293 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4393 0.6392 0.3244 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7585 -0.2647 1.7519 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7074 -1.4588 1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6629 -0.5347 0.9716 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3531 0.8505 1.2896 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3500 0.8318 2.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0928 0.5738 0.8607 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 0.1704 -2.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 -0.6081 -3.4264 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4266 0.1940 -1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5771 -0.5970 -2.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 -1.3454 -3.0466 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4970 -1.4690 0.2597 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6732 -1.7638 1.1654 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.7923 -1.8479 0.3631 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7233 -0.8579 0.5345 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.4915 -0.7466 -0.7899 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.2402 0.5458 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7299 1.0034 -1.7239 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7050 2.9323 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8718 3.2008 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1426 2.2894 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9523 0.5125 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7532 0.9053 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5288 -1.0676 2.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4123 0.2827 3.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3055 -2.0660 4.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9750 -2.7029 3.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5422 -1.6065 4.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0340 0.5976 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9382 -1.8837 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7709 -1.9496 -2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0785 1.2383 2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 2.3864 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4842 2.3513 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7095 1.9919 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 1.2021 -3.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 -2.0653 -2.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3925 -1.3585 -3.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9647 -1.9101 -2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 1.2302 -2.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1655 -0.4860 -3.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0657 0.1967 -5.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9164 -0.6714 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0901 -1.6310 1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2574 -2.5985 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5509 -2.0496 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3927 -1.9824 1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8017 0.2371 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4192 0.5999 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5950 2.6266 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3775 1.8104 2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9120 3.0278 0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4209 1.8239 -0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0322 1.4227 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2095 1.2536 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4817 -0.2195 2.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1037 -1.3916 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5058 -1.4639 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0971 -2.4055 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6007 1.8938 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7685 -0.1358 3.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0824 1.6104 3.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 1.0521 3.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 -1.2258 -3.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9140 -2.4414 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7748 -1.2507 -0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5778 -2.7835 1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4463 -1.1589 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1334 -1.6099 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7004 -0.6012 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 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 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 25 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 35 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 23 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 10 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 2 1 0 0 0 0 56 4 1 0 0 0 0 54 6 1 0 0 0 0 16 11 1 0 0 0 0 50 20 1 0 0 0 0 51 14 1 0 0 0 0 47 32 1 0 0 0 0 44 37 1 0 0 0 0 1 60 1 0 0 0 0 1 61 1 0 0 0 0 1 62 1 0 0 0 0 2 63 1 1 0 0 0 4 64 1 6 0 0 0 6 65 1 1 0 0 0 7 66 1 1 0 0 0 8 67 1 0 0 0 0 8 68 1 0 0 0 0 8 69 1 0 0 0 0 10 70 1 1 0 0 0 12 71 1 0 0 0 0 13 72 1 0 0 0 0 17 73 1 0 0 0 0 21 74 1 0 0 0 0 22 75 1 0 0 0 0 24 76 1 0 0 0 0 24 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 27 81 1 0 0 0 0 27 82 1 0 0 0 0 30 83 1 0 0 0 0 32 84 1 6 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 34 87 1 0 0 0 0 34 88 1 0 0 0 0 35 89 1 6 0 0 0 37 90 1 6 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 40 95 1 1 0 0 0 41 96 1 0 0 0 0 42 97 1 1 0 0 0 43 98 1 0 0 0 0 43 99 1 0 0 0 0 43100 1 0 0 0 0 45101 1 1 0 0 0 46102 1 0 0 0 0 46103 1 0 0 0 0 46104 1 0 0 0 0 49105 1 0 0 0 0 53106 1 0 0 0 0 53107 1 0 0 0 0 54108 1 1 0 0 0 56109 1 1 0 0 0 57110 1 0 0 0 0 57111 1 0 0 0 0 M END 3D MOL for NP0005115 (Himalomycin A)RDKit 3D 111118 0 0 0 0 0 0 0 0999 V2000 -13.0620 2.5169 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3300 1.1929 0.6175 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.1116 1.3540 1.2354 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1275 0.4932 0.7967 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0885 0.4892 1.6856 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7560 -0.7239 2.2278 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4376 -0.6444 2.9569 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3493 -1.8304 3.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3267 -0.7024 2.1546 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5688 -0.4085 0.8339 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2895 -0.4797 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1007 -1.2742 -1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9197 -1.3309 -1.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 -0.5496 -1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9869 0.2558 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2008 0.2769 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2891 1.1031 1.5743 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 1.0422 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9556 1.7838 1.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 0.9980 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4725 1.7655 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6614 1.7342 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8803 0.9457 -1.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 1.0028 -2.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1777 -0.0674 -2.4443 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7165 -1.4161 -2.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3847 0.2798 -3.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1734 0.4082 -4.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1085 0.2241 -5.3352 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2565 0.7826 -5.5934 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6943 -0.1133 -1.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 -0.4352 -0.0979 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5619 -1.6646 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0438 -1.5156 0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4366 -0.0390 0.8001 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5416 0.0701 1.6413 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6919 0.4644 0.9657 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2326 1.7817 1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5751 1.9971 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5243 0.9590 1.3293 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4393 0.6392 0.3244 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7585 -0.2647 1.7519 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7074 -1.4588 1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6629 -0.5347 0.9716 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3531 0.8505 1.2896 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3500 0.8318 2.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0928 0.5738 0.8607 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 0.1704 -2.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 -0.6081 -3.4264 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4266 0.1940 -1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5771 -0.5970 -2.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 -1.3454 -3.0466 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4970 -1.4690 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6732 -1.7638 1.1654 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.7923 -1.8479 0.3631 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7233 -0.8579 0.5345 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.4915 -0.7466 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2402 0.5458 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7299 1.0034 -1.7239 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7050 2.9323 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8718 3.2008 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1426 2.2894 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9523 0.5125 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7532 0.9053 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5288 -1.0676 2.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4123 0.2827 3.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3055 -2.0660 4.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9750 -2.7029 3.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5422 -1.6065 4.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0340 0.5976 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9382 -1.8837 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7709 -1.9496 -2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0785 1.2383 2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 2.3864 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4842 2.3513 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7095 1.9919 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 1.2021 -3.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 -2.0653 -2.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3925 -1.3585 -3.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9647 -1.9101 -2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 1.2302 -2.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1655 -0.4860 -3.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0657 0.1967 -5.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9164 -0.6714 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0901 -1.6310 1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2574 -2.5985 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5509 -2.0496 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3927 -1.9824 1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8017 0.2371 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4192 0.5999 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5950 2.6266 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3775 1.8104 2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9120 3.0278 0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4209 1.8239 -0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0322 1.4227 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2095 1.2536 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4817 -0.2195 2.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1037 -1.3916 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5058 -1.4639 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0971 -2.4055 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6007 1.8938 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7685 -0.1358 3.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0824 1.6104 3.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 1.0521 3.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 -1.2258 -3.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9140 -2.4414 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7748 -1.2507 -0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5778 -2.7835 1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4463 -1.1589 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1334 -1.6099 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7004 -0.6012 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 15 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 25 31 1 1 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 42 44 1 0 35 45 1 0 45 46 1 0 45 47 1 0 23 48 1 0 48 49 1 0 48 50 2 0 50 51 1 0 51 52 2 0 10 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 2 0 58 2 1 0 56 4 1 0 54 6 1 0 16 11 1 0 50 20 1 0 51 14 1 0 47 32 1 0 44 37 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 1 4 64 1 6 6 65 1 1 7 66 1 1 8 67 1 0 8 68 1 0 8 69 1 0 10 70 1 1 12 71 1 0 13 72 1 0 17 73 1 0 21 74 1 0 22 75 1 0 24 76 1 0 24 77 1 0 26 78 1 0 26 79 1 0 26 80 1 0 27 81 1 0 27 82 1 0 30 83 1 0 32 84 1 6 33 85 1 0 33 86 1 0 34 87 1 0 34 88 1 0 35 89 1 6 37 90 1 6 38 91 1 0 38 92 1 0 39 93 1 0 39 94 1 0 40 95 1 1 41 96 1 0 42 97 1 1 43 98 1 0 43 99 1 0 43100 1 0 45101 1 1 46102 1 0 46103 1 0 46104 1 0 49105 1 0 53106 1 0 53107 1 0 54108 1 1 56109 1 1 57110 1 0 57111 1 0 M END 3D SDF for NP0005115 (Himalomycin A)Mrv1652307012118003D 111118 0 0 0 0 999 V2000 -13.0620 2.5169 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3300 1.1929 0.6175 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.1116 1.3540 1.2354 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1275 0.4932 0.7967 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0885 0.4892 1.6856 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7560 -0.7239 2.2278 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4376 -0.6444 2.9569 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3493 -1.8304 3.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3267 -0.7024 2.1546 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5688 -0.4085 0.8339 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2895 -0.4797 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1007 -1.2742 -1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9197 -1.3309 -1.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 -0.5496 -1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9869 0.2558 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2008 0.2769 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2891 1.1031 1.5743 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 1.0422 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9556 1.7838 1.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 0.9980 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4725 1.7655 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6614 1.7342 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8803 0.9457 -1.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 1.0028 -2.5990 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1777 -0.0674 -2.4443 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7165 -1.4161 -2.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3847 0.2798 -3.3107 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1734 0.4082 -4.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1085 0.2241 -5.3352 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2565 0.7826 -5.5934 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6943 -0.1133 -1.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 -0.4352 -0.0979 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5619 -1.6646 0.6489 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0438 -1.5156 0.8372 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4366 -0.0390 0.8001 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5416 0.0701 1.6413 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6919 0.4644 0.9657 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2326 1.7817 1.4582 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5751 1.9971 0.7689 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5243 0.9590 1.3293 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4393 0.6392 0.3244 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7585 -0.2647 1.7519 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7074 -1.4588 1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6629 -0.5347 0.9716 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3531 0.8505 1.2896 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3500 0.8318 2.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0928 0.5738 0.8607 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 0.1704 -2.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 -0.6081 -3.4264 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4266 0.1940 -1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5771 -0.5970 -2.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 -1.3454 -3.0466 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4970 -1.4690 0.2597 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6732 -1.7638 1.1654 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.7923 -1.8479 0.3631 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7233 -0.8579 0.5345 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.4915 -0.7466 -0.7899 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.2402 0.5458 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7299 1.0034 -1.7239 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7050 2.9323 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8718 3.2008 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1426 2.2894 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9523 0.5125 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7532 0.9053 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5288 -1.0676 2.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4123 0.2827 3.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3055 -2.0660 4.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9750 -2.7029 3.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5422 -1.6065 4.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0340 0.5976 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9382 -1.8837 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7709 -1.9496 -2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0785 1.2383 2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 2.3864 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4842 2.3513 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7095 1.9919 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 1.2021 -3.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 -2.0653 -2.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3925 -1.3585 -3.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9647 -1.9101 -2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 1.2302 -2.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1655 -0.4860 -3.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0657 0.1967 -5.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9164 -0.6714 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0901 -1.6310 1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2574 -2.5985 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5509 -2.0496 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3927 -1.9824 1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8017 0.2371 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4192 0.5999 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5950 2.6266 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3775 1.8104 2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9120 3.0278 0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4209 1.8239 -0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0322 1.4227 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2095 1.2536 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4817 -0.2195 2.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1037 -1.3916 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5058 -1.4639 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0971 -2.4055 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6007 1.8938 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7685 -0.1358 3.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0824 1.6104 3.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 1.0521 3.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 -1.2258 -3.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9140 -2.4414 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7748 -1.2507 -0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5778 -2.7835 1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4463 -1.1589 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1334 -1.6099 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7004 -0.6012 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 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 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 25 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 35 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 23 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 10 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 2 1 0 0 0 0 56 4 1 0 0 0 0 54 6 1 0 0 0 0 16 11 1 0 0 0 0 50 20 1 0 0 0 0 51 14 1 0 0 0 0 47 32 1 0 0 0 0 44 37 1 0 0 0 0 1 60 1 0 0 0 0 1 61 1 0 0 0 0 1 62 1 0 0 0 0 2 63 1 1 0 0 0 4 64 1 6 0 0 0 6 65 1 1 0 0 0 7 66 1 1 0 0 0 8 67 1 0 0 0 0 8 68 1 0 0 0 0 8 69 1 0 0 0 0 10 70 1 1 0 0 0 12 71 1 0 0 0 0 13 72 1 0 0 0 0 17 73 1 0 0 0 0 21 74 1 0 0 0 0 22 75 1 0 0 0 0 24 76 1 0 0 0 0 24 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 27 81 1 0 0 0 0 27 82 1 0 0 0 0 30 83 1 0 0 0 0 32 84 1 6 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 34 87 1 0 0 0 0 34 88 1 0 0 0 0 35 89 1 6 0 0 0 37 90 1 6 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 40 95 1 1 0 0 0 41 96 1 0 0 0 0 42 97 1 1 0 0 0 43 98 1 0 0 0 0 43 99 1 0 0 0 0 43100 1 0 0 0 0 45101 1 1 0 0 0 46102 1 0 0 0 0 46103 1 0 0 0 0 46104 1 0 0 0 0 49105 1 0 0 0 0 53106 1 0 0 0 0 53107 1 0 0 0 0 54108 1 1 0 0 0 56109 1 1 0 0 0 57110 1 0 0 0 0 57111 1 0 0 0 0 M END > <DATABASE_ID> NP0005115 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@](O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H])(C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C2C(=O)C3=C(O[H])C(=C([H])C([H])=C3C(=O)C2=C1O[H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]2([H])O[C@]3([H])O[C@]([H])(C(=O)C([H])([H])[C@@]3([H])O[C@@]2([H])C1([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C43H52O16/c1-18-26(44)10-12-33(53-18)57-28-11-13-34(54-20(28)3)59-43(5,17-32(46)47)16-22-6-7-24-35(37(22)48)39(50)25-9-8-23(38(49)36(25)40(24)51)29-15-30-41(21(4)52-29)58-42-31(56-30)14-27(45)19(2)55-42/h6-9,18-21,26,28-31,33-34,41-42,44,48-49H,10-17H2,1-5H3,(H,46,47)/t18-,19-,20-,21+,26-,28-,29+,30-,31+,33-,34-,41+,42-,43-/m0/s1 > <INCHI_KEY> FMYXTIDKAKTSDI-UHFFFAOYSA-N > <FORMULA> C43H52O16 > <MOLECULAR_WEIGHT> 824.873 > <EXACT_MASS> 824.325535594 > <JCHEM_ACCEPTOR_COUNT> 16 > <JCHEM_ATOM_COUNT> 111 > <JCHEM_AVERAGE_POLARIZABILITY> 87.79825807028286 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S)-4-{6-[(1R,3R,5S,8R,10S,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl}-3-{[(2S,5S,6S)-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-methylbutanoic acid > <ALOGPS_LOGP> 3.05 > <JCHEM_LOGP> 5.706953220999997 > <ALOGPS_LOGS> -4.22 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.594019685155647 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.4928850615858624 > <JCHEM_PKA_STRONGEST_BASIC> -3.150846782070988 > <JCHEM_POLAR_SURFACE_AREA> 223.03999999999996 > <JCHEM_REFRACTIVITY> 204.6382 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.95e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S)-4-{6-[(1R,3R,5S,8R,10S,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl}-3-{[(2S,5S,6S)-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-methylbutanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0005115 (Himalomycin A)RDKit 3D 111118 0 0 0 0 0 0 0 0999 V2000 -13.0620 2.5169 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3300 1.1929 0.6175 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.1116 1.3540 1.2354 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1275 0.4932 0.7967 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0885 0.4892 1.6856 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7560 -0.7239 2.2278 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4376 -0.6444 2.9569 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3493 -1.8304 3.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3267 -0.7024 2.1546 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5688 -0.4085 0.8339 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2895 -0.4797 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1007 -1.2742 -1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9197 -1.3309 -1.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 -0.5496 -1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9869 0.2558 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2008 0.2769 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2891 1.1031 1.5743 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 1.0422 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9556 1.7838 1.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 0.9980 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4725 1.7655 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6614 1.7342 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8803 0.9457 -1.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 1.0028 -2.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1777 -0.0674 -2.4443 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7165 -1.4161 -2.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3847 0.2798 -3.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1734 0.4082 -4.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1085 0.2241 -5.3352 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2565 0.7826 -5.5934 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6943 -0.1133 -1.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 -0.4352 -0.0979 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5619 -1.6646 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0438 -1.5156 0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4366 -0.0390 0.8001 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5416 0.0701 1.6413 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6919 0.4644 0.9657 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2326 1.7817 1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5751 1.9971 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5243 0.9590 1.3293 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4393 0.6392 0.3244 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7585 -0.2647 1.7519 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7074 -1.4588 1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6629 -0.5347 0.9716 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3531 0.8505 1.2896 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3500 0.8318 2.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0928 0.5738 0.8607 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 0.1704 -2.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 -0.6081 -3.4264 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4266 0.1940 -1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5771 -0.5970 -2.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 -1.3454 -3.0466 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4970 -1.4690 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6732 -1.7638 1.1654 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.7923 -1.8479 0.3631 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7233 -0.8579 0.5345 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.4915 -0.7466 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2402 0.5458 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7299 1.0034 -1.7239 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7050 2.9323 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8718 3.2008 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1426 2.2894 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9523 0.5125 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7532 0.9053 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5288 -1.0676 2.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4123 0.2827 3.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3055 -2.0660 4.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9750 -2.7029 3.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5422 -1.6065 4.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0340 0.5976 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9382 -1.8837 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7709 -1.9496 -2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0785 1.2383 2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 2.3864 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4842 2.3513 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7095 1.9919 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 1.2021 -3.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 -2.0653 -2.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3925 -1.3585 -3.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9647 -1.9101 -2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 1.2302 -2.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1655 -0.4860 -3.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0657 0.1967 -5.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9164 -0.6714 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0901 -1.6310 1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2574 -2.5985 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5509 -2.0496 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3927 -1.9824 1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8017 0.2371 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4192 0.5999 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5950 2.6266 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3775 1.8104 2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9120 3.0278 0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4209 1.8239 -0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0322 1.4227 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2095 1.2536 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4817 -0.2195 2.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1037 -1.3916 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5058 -1.4639 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0971 -2.4055 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6007 1.8938 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7685 -0.1358 3.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0824 1.6104 3.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 1.0521 3.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 -1.2258 -3.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9140 -2.4414 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7748 -1.2507 -0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5778 -2.7835 1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4463 -1.1589 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1334 -1.6099 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7004 -0.6012 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 15 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 25 31 1 1 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 42 44 1 0 35 45 1 0 45 46 1 0 45 47 1 0 23 48 1 0 48 49 1 0 48 50 2 0 50 51 1 0 51 52 2 0 10 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 2 0 58 2 1 0 56 4 1 0 54 6 1 0 16 11 1 0 50 20 1 0 51 14 1 0 47 32 1 0 44 37 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 1 4 64 1 6 6 65 1 1 7 66 1 1 8 67 1 0 8 68 1 0 8 69 1 0 10 70 1 1 12 71 1 0 13 72 1 0 17 73 1 0 21 74 1 0 22 75 1 0 24 76 1 0 24 77 1 0 26 78 1 0 26 79 1 0 26 80 1 0 27 81 1 0 27 82 1 0 30 83 1 0 32 84 1 6 33 85 1 0 33 86 1 0 34 87 1 0 34 88 1 0 35 89 1 6 37 90 1 6 38 91 1 0 38 92 1 0 39 93 1 0 39 94 1 0 40 95 1 1 41 96 1 0 42 97 1 1 43 98 1 0 43 99 1 0 43100 1 0 45101 1 1 46102 1 0 46103 1 0 46104 1 0 49105 1 0 53106 1 0 53107 1 0 54108 1 1 56109 1 1 57110 1 0 57111 1 0 M END PDB for NP0005115 (Himalomycin A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -13.062 2.517 0.402 0.00 0.00 C+0 HETATM 2 C UNK 0 -12.330 1.193 0.618 0.00 0.00 C+0 HETATM 3 O UNK 0 -11.112 1.354 1.235 0.00 0.00 O+0 HETATM 4 C UNK 0 -10.127 0.493 0.797 0.00 0.00 C+0 HETATM 5 O UNK 0 -9.088 0.489 1.686 0.00 0.00 O+0 HETATM 6 C UNK 0 -8.756 -0.724 2.228 0.00 0.00 C+0 HETATM 7 C UNK 0 -7.438 -0.644 2.957 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.349 -1.830 3.926 0.00 0.00 C+0 HETATM 9 O UNK 0 -6.327 -0.702 2.155 0.00 0.00 O+0 HETATM 10 C UNK 0 -6.569 -0.409 0.834 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.290 -0.480 0.078 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.101 -1.274 -1.042 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.920 -1.331 -1.743 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.861 -0.550 -1.304 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.987 0.256 -0.204 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.201 0.277 0.470 0.00 0.00 C+0 HETATM 17 O UNK 0 -4.289 1.103 1.574 0.00 0.00 O+0 HETATM 18 C UNK 0 -1.855 1.042 0.199 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.956 1.784 1.205 0.00 0.00 O+0 HETATM 20 C UNK 0 -0.579 0.998 -0.541 0.00 0.00 C+0 HETATM 21 C UNK 0 0.473 1.766 -0.122 0.00 0.00 C+0 HETATM 22 C UNK 0 1.661 1.734 -0.801 0.00 0.00 C+0 HETATM 23 C UNK 0 1.880 0.946 -1.929 0.00 0.00 C+0 HETATM 24 C UNK 0 3.179 1.003 -2.599 0.00 0.00 C+0 HETATM 25 C UNK 0 4.178 -0.067 -2.444 0.00 0.00 C+0 HETATM 26 C UNK 0 3.716 -1.416 -2.913 0.00 0.00 C+0 HETATM 27 C UNK 0 5.385 0.280 -3.311 0.00 0.00 C+0 HETATM 28 C UNK 0 5.173 0.408 -4.732 0.00 0.00 C+0 HETATM 29 O UNK 0 4.109 0.224 -5.335 0.00 0.00 O+0 HETATM 30 O UNK 0 6.256 0.783 -5.593 0.00 0.00 O+0 HETATM 31 O UNK 0 4.694 -0.113 -1.172 0.00 0.00 O+0 HETATM 32 C UNK 0 3.993 -0.435 -0.098 0.00 0.00 C+0 HETATM 33 C UNK 0 4.562 -1.665 0.649 0.00 0.00 C+0 HETATM 34 C UNK 0 6.044 -1.516 0.837 0.00 0.00 C+0 HETATM 35 C UNK 0 6.437 -0.039 0.800 0.00 0.00 C+0 HETATM 36 O UNK 0 7.542 0.070 1.641 0.00 0.00 O+0 HETATM 37 C UNK 0 8.692 0.464 0.966 0.00 0.00 C+0 HETATM 38 C UNK 0 9.233 1.782 1.458 0.00 0.00 C+0 HETATM 39 C UNK 0 10.575 1.997 0.769 0.00 0.00 C+0 HETATM 40 C UNK 0 11.524 0.959 1.329 0.00 0.00 C+0 HETATM 41 O UNK 0 12.439 0.639 0.324 0.00 0.00 O+0 HETATM 42 C UNK 0 10.758 -0.265 1.752 0.00 0.00 C+0 HETATM 43 C UNK 0 11.707 -1.459 1.578 0.00 0.00 C+0 HETATM 44 O UNK 0 9.663 -0.535 0.972 0.00 0.00 O+0 HETATM 45 C UNK 0 5.353 0.851 1.290 0.00 0.00 C+0 HETATM 46 C UNK 0 5.350 0.832 2.821 0.00 0.00 C+0 HETATM 47 O UNK 0 4.093 0.574 0.861 0.00 0.00 O+0 HETATM 48 C UNK 0 0.792 0.170 -2.340 0.00 0.00 C+0 HETATM 49 O UNK 0 0.935 -0.608 -3.426 0.00 0.00 O+0 HETATM 50 C UNK 0 -0.427 0.194 -1.654 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.577 -0.597 -2.052 0.00 0.00 C+0 HETATM 52 O UNK 0 -1.513 -1.345 -3.047 0.00 0.00 O+0 HETATM 53 C UNK 0 -7.497 -1.469 0.260 0.00 0.00 C+0 HETATM 54 C UNK 0 -8.673 -1.764 1.165 0.00 0.00 C+0 HETATM 55 O UNK 0 -9.792 -1.848 0.363 0.00 0.00 O+0 HETATM 56 C UNK 0 -10.723 -0.858 0.535 0.00 0.00 C+0 HETATM 57 C UNK 0 -11.492 -0.747 -0.790 0.00 0.00 C+0 HETATM 58 C UNK 0 -12.240 0.546 -0.721 0.00 0.00 C+0 HETATM 59 O UNK 0 -12.730 1.003 -1.724 0.00 0.00 O+0 HETATM 60 H UNK 0 -12.705 2.932 -0.565 0.00 0.00 H+0 HETATM 61 H UNK 0 -12.872 3.201 1.240 0.00 0.00 H+0 HETATM 62 H UNK 0 -14.143 2.289 0.273 0.00 0.00 H+0 HETATM 63 H UNK 0 -12.952 0.513 1.269 0.00 0.00 H+0 HETATM 64 H UNK 0 -9.753 0.905 -0.176 0.00 0.00 H+0 HETATM 65 H UNK 0 -9.529 -1.068 2.960 0.00 0.00 H+0 HETATM 66 H UNK 0 -7.412 0.283 3.546 0.00 0.00 H+0 HETATM 67 H UNK 0 -8.306 -2.066 4.390 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.975 -2.703 3.341 0.00 0.00 H+0 HETATM 69 H UNK 0 -6.542 -1.607 4.676 0.00 0.00 H+0 HETATM 70 H UNK 0 -7.034 0.598 0.694 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.938 -1.884 -1.390 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.771 -1.950 -2.615 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.079 1.238 2.159 0.00 0.00 H+0 HETATM 74 H UNK 0 0.310 2.386 0.761 0.00 0.00 H+0 HETATM 75 H UNK 0 2.484 2.351 -0.458 0.00 0.00 H+0 HETATM 76 H UNK 0 3.709 1.992 -2.293 0.00 0.00 H+0 HETATM 77 H UNK 0 3.047 1.202 -3.704 0.00 0.00 H+0 HETATM 78 H UNK 0 4.663 -2.065 -2.981 0.00 0.00 H+0 HETATM 79 H UNK 0 3.393 -1.359 -3.951 0.00 0.00 H+0 HETATM 80 H UNK 0 2.965 -1.910 -2.309 0.00 0.00 H+0 HETATM 81 H UNK 0 5.837 1.230 -2.877 0.00 0.00 H+0 HETATM 82 H UNK 0 6.165 -0.486 -3.078 0.00 0.00 H+0 HETATM 83 H UNK 0 7.066 0.197 -5.509 0.00 0.00 H+0 HETATM 84 H UNK 0 2.916 -0.671 -0.204 0.00 0.00 H+0 HETATM 85 H UNK 0 4.090 -1.631 1.650 0.00 0.00 H+0 HETATM 86 H UNK 0 4.257 -2.599 0.171 0.00 0.00 H+0 HETATM 87 H UNK 0 6.551 -2.050 0.000 0.00 0.00 H+0 HETATM 88 H UNK 0 6.393 -1.982 1.781 0.00 0.00 H+0 HETATM 89 H UNK 0 6.802 0.237 -0.224 0.00 0.00 H+0 HETATM 90 H UNK 0 8.419 0.600 -0.100 0.00 0.00 H+0 HETATM 91 H UNK 0 8.595 2.627 1.127 0.00 0.00 H+0 HETATM 92 H UNK 0 9.377 1.810 2.552 0.00 0.00 H+0 HETATM 93 H UNK 0 10.912 3.028 0.984 0.00 0.00 H+0 HETATM 94 H UNK 0 10.421 1.824 -0.333 0.00 0.00 H+0 HETATM 95 H UNK 0 12.032 1.423 2.207 0.00 0.00 H+0 HETATM 96 H UNK 0 13.210 1.254 0.437 0.00 0.00 H+0 HETATM 97 H UNK 0 10.482 -0.220 2.832 0.00 0.00 H+0 HETATM 98 H UNK 0 12.104 -1.392 0.526 0.00 0.00 H+0 HETATM 99 H UNK 0 12.506 -1.464 2.329 0.00 0.00 H+0 HETATM 100 H UNK 0 11.097 -2.406 1.600 0.00 0.00 H+0 HETATM 101 H UNK 0 5.601 1.894 0.971 0.00 0.00 H+0 HETATM 102 H UNK 0 5.769 -0.136 3.156 0.00 0.00 H+0 HETATM 103 H UNK 0 6.082 1.610 3.159 0.00 0.00 H+0 HETATM 104 H UNK 0 4.353 1.052 3.234 0.00 0.00 H+0 HETATM 105 H UNK 0 0.411 -1.226 -3.942 0.00 0.00 H+0 HETATM 106 H UNK 0 -6.914 -2.441 0.238 0.00 0.00 H+0 HETATM 107 H UNK 0 -7.775 -1.251 -0.774 0.00 0.00 H+0 HETATM 108 H UNK 0 -8.578 -2.784 1.643 0.00 0.00 H+0 HETATM 109 H UNK 0 -11.446 -1.159 1.313 0.00 0.00 H+0 HETATM 110 H UNK 0 -12.133 -1.610 -0.973 0.00 0.00 H+0 HETATM 111 H UNK 0 -10.700 -0.601 -1.565 0.00 0.00 H+0 CONECT 1 2 60 61 62 CONECT 2 1 3 58 63 CONECT 3 2 4 CONECT 4 3 5 56 64 CONECT 5 4 6 CONECT 6 5 7 54 65 CONECT 7 6 8 9 66 CONECT 8 7 67 68 69 CONECT 9 7 10 CONECT 10 9 11 53 70 CONECT 11 10 12 16 CONECT 12 11 13 71 CONECT 13 12 14 72 CONECT 14 13 15 51 CONECT 15 14 16 18 CONECT 16 15 17 11 CONECT 17 16 73 CONECT 18 15 19 20 CONECT 19 18 CONECT 20 18 21 50 CONECT 21 20 22 74 CONECT 22 21 23 75 CONECT 23 22 24 48 CONECT 24 23 25 76 77 CONECT 25 24 26 27 31 CONECT 26 25 78 79 80 CONECT 27 25 28 81 82 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 83 CONECT 31 25 32 CONECT 32 31 33 47 84 CONECT 33 32 34 85 86 CONECT 34 33 35 87 88 CONECT 35 34 36 45 89 CONECT 36 35 37 CONECT 37 36 38 44 90 CONECT 38 37 39 91 92 CONECT 39 38 40 93 94 CONECT 40 39 41 42 95 CONECT 41 40 96 CONECT 42 40 43 44 97 CONECT 43 42 98 99 100 CONECT 44 42 37 CONECT 45 35 46 47 101 CONECT 46 45 102 103 104 CONECT 47 45 32 CONECT 48 23 49 50 CONECT 49 48 105 CONECT 50 48 51 20 CONECT 51 50 52 14 CONECT 52 51 CONECT 53 10 54 106 107 CONECT 54 53 55 6 108 CONECT 55 54 56 CONECT 56 55 57 4 109 CONECT 57 56 58 110 111 CONECT 58 57 59 2 CONECT 59 58 CONECT 60 1 CONECT 61 1 CONECT 62 1 CONECT 63 2 CONECT 64 4 CONECT 65 6 CONECT 66 7 CONECT 67 8 CONECT 68 8 CONECT 69 8 CONECT 70 10 CONECT 71 12 CONECT 72 13 CONECT 73 17 CONECT 74 21 CONECT 75 22 CONECT 76 24 CONECT 77 24 CONECT 78 26 CONECT 79 26 CONECT 80 26 CONECT 81 27 CONECT 82 27 CONECT 83 30 CONECT 84 32 CONECT 85 33 CONECT 86 33 CONECT 87 34 CONECT 88 34 CONECT 89 35 CONECT 90 37 CONECT 91 38 CONECT 92 38 CONECT 93 39 CONECT 94 39 CONECT 95 40 CONECT 96 41 CONECT 97 42 CONECT 98 43 CONECT 99 43 CONECT 100 43 CONECT 101 45 CONECT 102 46 CONECT 103 46 CONECT 104 46 CONECT 105 49 CONECT 106 53 CONECT 107 53 CONECT 108 54 CONECT 109 56 CONECT 110 57 CONECT 111 57 MASTER 0 0 0 0 0 0 0 0 111 0 236 0 END SMILES for NP0005115 (Himalomycin A)[H]OC(=O)C([H])([H])[C@](O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H])(C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C2C(=O)C3=C(O[H])C(=C([H])C([H])=C3C(=O)C2=C1O[H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]2([H])O[C@]3([H])O[C@]([H])(C(=O)C([H])([H])[C@@]3([H])O[C@@]2([H])C1([H])[H])C([H])([H])[H] INCHI for NP0005115 (Himalomycin A)InChI=1S/C43H52O16/c1-18-26(44)10-12-33(53-18)57-28-11-13-34(54-20(28)3)59-43(5,17-32(46)47)16-22-6-7-24-35(37(22)48)39(50)25-9-8-23(38(49)36(25)40(24)51)29-15-30-41(21(4)52-29)58-42-31(56-30)14-27(45)19(2)55-42/h6-9,18-21,26,28-31,33-34,41-42,44,48-49H,10-17H2,1-5H3,(H,46,47)/t18-,19-,20-,21+,26-,28-,29+,30-,31+,33-,34-,41+,42-,43-/m0/s1 3D Structure for NP0005115 (Himalomycin A) | 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Synonyms |
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Chemical Formula | C43H52O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 824.8730 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 824.32554 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S)-4-{6-[(1R,3R,5S,8R,10S,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl}-3-{[(2S,5S,6S)-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S)-4-{6-[(1R,3R,5S,8R,10S,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl}-3-{[(2S,5S,6S)-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1OC(CCC1O)OC1CCC(OC(C)(CC(O)=O)CC2=C(O)C3=C(C=C2)C(=O)C2=C(C=CC(C4CC5OC6CC(=O)C(C)OC6OC5C(C)O4)=C2O)C3=O)OC1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C43H52O16/c1-18-26(44)10-12-33(53-18)57-28-11-13-34(54-20(28)3)59-43(5,17-32(46)47)16-22-6-7-24-35(37(22)48)39(50)25-9-8-23(38(49)36(25)40(24)51)29-15-30-41(21(4)52-29)58-42-31(56-30)14-27(45)19(2)55-42/h6-9,18-21,26,28-31,33-34,41-42,44,48-49H,10-17H2,1-5H3,(H,46,47) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FMYXTIDKAKTSDI-UHFFFAOYSA-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 | NPA007459 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444075 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 72977968 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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