Showing NP-Card for dimyrsinoic acid A (NP0043079)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:34:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043079 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | dimyrsinoic acid A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | dimyrsinoic acid A is found in Piper kelleyi. It was first documented in 2014 (Jeffrey, C. S., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043079 (dimyrsinoic acid A)Mrv1652306212102343D 106108 0 0 0 0 999 V2000 -0.7978 -5.5716 6.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4888 -4.5093 5.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 -4.8960 4.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0943 -3.3075 5.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 -2.7499 6.6089 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5687 -2.8306 6.0134 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9915 -1.8564 4.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3461 -2.1937 4.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2481 -0.8070 4.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 0.2409 3.4801 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8515 0.0304 2.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4571 -0.7193 1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7894 -0.9611 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4749 -1.7781 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5746 -2.2884 -0.9706 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 -1.9137 -2.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5027 -0.4494 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 0.2917 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 0.7602 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7728 2.0293 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1704 2.5745 -0.0941 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3672 3.8238 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2749 2.8609 -1.5950 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6864 3.3100 -1.9774 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7797 3.3432 -3.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 4.4160 -4.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0072 4.2385 -5.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9609 5.8495 -3.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7118 2.3962 -1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0428 2.3795 -1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9949 1.5370 -1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3986 1.4818 -1.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2776 0.7725 -1.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6387 2.3198 -2.7101 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6252 0.7143 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3149 0.7424 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9527 -0.1561 1.5307 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3230 -1.4548 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3267 -2.1295 1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7099 -1.7128 3.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 -3.4359 1.1180 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5315 -3.3020 0.2833 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2681 -3.3512 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6739 -4.3147 1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6273 -5.6030 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9051 -4.1571 1.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3675 1.5961 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1181 1.5811 0.3198 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 0.5235 1.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9679 1.2207 2.9953 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6703 -5.3431 7.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0065 -6.5230 6.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -5.7145 7.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7851 -4.0987 4.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 -5.7836 4.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5166 -5.1188 5.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7965 -2.6317 4.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 -3.2879 7.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8947 -1.7181 6.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7260 -3.8537 5.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2757 -2.6929 6.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3390 -3.2124 3.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1102 -2.1372 5.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6584 -1.5347 3.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2791 -0.6268 4.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6646 0.2961 3.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3430 1.2287 3.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4542 -1.1304 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3183 -2.4757 -2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 -0.6443 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2686 0.0064 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 2.7408 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 4.2095 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 4.6287 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2011 3.5885 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 3.6209 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0261 1.9425 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8657 4.3055 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7442 2.3565 -3.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9497 4.6570 -6.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1790 4.7519 -6.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9731 3.1853 -6.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 5.9791 -2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9373 6.2822 -4.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 6.4333 -4.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3342 3.0249 -2.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5864 2.1752 -2.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3652 0.0529 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3135 0.4065 2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8646 -0.3900 2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7311 -1.8679 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6441 -2.5693 3.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 -0.9534 3.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7055 -1.3109 2.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6887 -4.1812 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5922 -3.8506 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5428 -2.3634 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -4.0942 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 -2.4702 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7639 -6.4522 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4304 -5.6241 -0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3178 -5.7654 -0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9704 -4.9734 2.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9050 -3.2158 2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8048 -4.1743 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0631 1.4556 2.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 26 27 1 0 0 0 0 32 34 1 0 0 0 0 26 28 1 0 0 0 0 31 30 1 0 0 0 0 21 20 1 6 0 0 0 36 37 1 0 0 0 0 20 19 2 0 0 0 0 30 29 2 0 0 0 0 19 18 1 0 0 0 0 37 38 1 0 0 0 0 18 49 1 0 0 0 0 35 31 2 0 0 0 0 49 11 2 0 0 0 0 38 39 2 0 0 0 0 11 12 1 0 0 0 0 47 36 2 0 0 0 0 12 13 2 0 0 0 0 39 41 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 36 35 1 0 0 0 0 21 22 1 0 0 0 0 41 42 1 0 0 0 0 13 14 1 0 0 0 0 47 48 1 0 0 0 0 14 16 1 0 0 0 0 42 43 1 0 0 0 0 14 15 2 0 0 0 0 29 24 1 0 0 0 0 49 50 1 0 0 0 0 43 44 2 3 0 0 0 11 10 1 0 0 0 0 24 23 1 0 0 0 0 10 9 1 0 0 0 0 44 45 1 0 0 0 0 9 7 2 0 0 0 0 23 21 1 0 0 0 0 7 6 1 0 0 0 0 44 46 1 0 0 0 0 6 5 1 0 0 0 0 21 48 1 0 0 0 0 5 4 1 0 0 0 0 39 40 1 0 0 0 0 4 2 2 3 0 0 0 47 29 1 0 0 0 0 2 1 1 0 0 0 0 24 25 1 0 0 0 0 2 3 1 0 0 0 0 31 32 1 0 0 0 0 7 8 1 0 0 0 0 25 26 2 3 0 0 0 32 33 2 0 0 0 0 35 88 1 0 0 0 0 30 86 1 0 0 0 0 24 78 1 1 0 0 0 23 76 1 0 0 0 0 23 77 1 0 0 0 0 34 87 1 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 38 91 1 0 0 0 0 41 95 1 0 0 0 0 41 96 1 0 0 0 0 42 97 1 0 0 0 0 42 98 1 0 0 0 0 43 99 1 0 0 0 0 45100 1 0 0 0 0 45101 1 0 0 0 0 45102 1 0 0 0 0 46103 1 0 0 0 0 46104 1 0 0 0 0 46105 1 0 0 0 0 40 92 1 0 0 0 0 40 93 1 0 0 0 0 40 94 1 0 0 0 0 25 79 1 0 0 0 0 27 80 1 0 0 0 0 27 81 1 0 0 0 0 27 82 1 0 0 0 0 28 83 1 0 0 0 0 28 84 1 0 0 0 0 28 85 1 0 0 0 0 20 72 1 0 0 0 0 19 71 1 0 0 0 0 12 68 1 0 0 0 0 17 70 1 0 0 0 0 22 73 1 0 0 0 0 22 74 1 0 0 0 0 22 75 1 0 0 0 0 16 69 1 0 0 0 0 50106 1 0 0 0 0 10 66 1 0 0 0 0 10 67 1 0 0 0 0 9 65 1 0 0 0 0 6 60 1 0 0 0 0 6 61 1 0 0 0 0 5 58 1 0 0 0 0 5 59 1 0 0 0 0 4 57 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 3 54 1 0 0 0 0 3 55 1 0 0 0 0 3 56 1 0 0 0 0 8 62 1 0 0 0 0 8 63 1 0 0 0 0 8 64 1 0 0 0 0 M END 3D MOL for NP0043079 (dimyrsinoic acid A)RDKit 3D 106108 0 0 0 0 0 0 0 0999 V2000 -0.7978 -5.5716 6.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4888 -4.5093 5.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 -4.8960 4.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0943 -3.3075 5.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 -2.7499 6.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5687 -2.8306 6.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9915 -1.8564 4.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3461 -2.1937 4.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2481 -0.8070 4.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 0.2409 3.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8515 0.0304 2.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4571 -0.7193 1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7894 -0.9611 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4749 -1.7781 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5746 -2.2884 -0.9706 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 -1.9137 -2.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5027 -0.4494 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 0.2917 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 0.7602 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7728 2.0293 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1704 2.5745 -0.0941 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3672 3.8238 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2749 2.8609 -1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6864 3.3100 -1.9774 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7797 3.3432 -3.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 4.4160 -4.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0072 4.2385 -5.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9609 5.8495 -3.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7118 2.3962 -1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0428 2.3795 -1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9949 1.5370 -1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3986 1.4818 -1.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2776 0.7725 -1.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6387 2.3198 -2.7101 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6252 0.7143 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3149 0.7424 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9527 -0.1561 1.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3230 -1.4548 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3267 -2.1295 1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7099 -1.7128 3.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 -3.4359 1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5315 -3.3020 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2681 -3.3512 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6739 -4.3147 1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6273 -5.6030 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9051 -4.1571 1.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3675 1.5961 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1181 1.5811 0.3198 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 0.5235 1.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9679 1.2207 2.9953 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6703 -5.3431 7.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0065 -6.5230 6.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -5.7145 7.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7851 -4.0987 4.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 -5.7836 4.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5166 -5.1188 5.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7965 -2.6317 4.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 -3.2879 7.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8947 -1.7181 6.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7260 -3.8537 5.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2757 -2.6929 6.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3390 -3.2124 3.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1102 -2.1372 5.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6584 -1.5347 3.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2791 -0.6268 4.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6646 0.2961 3.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3430 1.2287 3.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4542 -1.1304 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3183 -2.4757 -2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 -0.6443 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2686 0.0064 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 2.7408 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 4.2095 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 4.6287 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2011 3.5885 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 3.6209 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0261 1.9425 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8657 4.3055 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7442 2.3565 -3.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9497 4.6570 -6.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1790 4.7519 -6.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9731 3.1853 -6.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 5.9791 -2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9373 6.2822 -4.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 6.4333 -4.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3342 3.0249 -2.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5864 2.1752 -2.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3652 0.0529 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3135 0.4065 2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8646 -0.3900 2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7311 -1.8679 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6441 -2.5693 3.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 -0.9534 3.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7055 -1.3109 2.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6887 -4.1812 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5922 -3.8506 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5428 -2.3634 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -4.0942 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 -2.4702 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7639 -6.4522 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4304 -5.6241 -0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3178 -5.7654 -0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9704 -4.9734 2.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9050 -3.2158 2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8048 -4.1743 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0631 1.4556 2.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 26 27 1 0 32 34 1 0 26 28 1 0 31 30 1 0 21 20 1 6 36 37 1 0 20 19 2 0 30 29 2 0 19 18 1 0 37 38 1 0 18 49 1 0 35 31 2 0 49 11 2 0 38 39 2 0 11 12 1 0 47 36 2 0 12 13 2 0 39 41 1 0 13 17 1 0 17 18 2 0 36 35 1 0 21 22 1 0 41 42 1 0 13 14 1 0 47 48 1 0 14 16 1 0 42 43 1 0 14 15 2 0 29 24 1 0 49 50 1 0 43 44 2 3 11 10 1 0 24 23 1 0 10 9 1 0 44 45 1 0 9 7 2 0 23 21 1 0 7 6 1 0 44 46 1 0 6 5 1 0 21 48 1 0 5 4 1 0 39 40 1 0 4 2 2 3 47 29 1 0 2 1 1 0 24 25 1 0 2 3 1 0 31 32 1 0 7 8 1 0 25 26 2 3 32 33 2 0 35 88 1 0 30 86 1 0 24 78 1 1 23 76 1 0 23 77 1 0 34 87 1 0 37 89 1 0 37 90 1 0 38 91 1 0 41 95 1 0 41 96 1 0 42 97 1 0 42 98 1 0 43 99 1 0 45100 1 0 45101 1 0 45102 1 0 46103 1 0 46104 1 0 46105 1 0 40 92 1 0 40 93 1 0 40 94 1 0 25 79 1 0 27 80 1 0 27 81 1 0 27 82 1 0 28 83 1 0 28 84 1 0 28 85 1 0 20 72 1 0 19 71 1 0 12 68 1 0 17 70 1 0 22 73 1 0 22 74 1 0 22 75 1 0 16 69 1 0 50106 1 0 10 66 1 0 10 67 1 0 9 65 1 0 6 60 1 0 6 61 1 0 5 58 1 0 5 59 1 0 4 57 1 0 1 51 1 0 1 52 1 0 1 53 1 0 3 54 1 0 3 55 1 0 3 56 1 0 8 62 1 0 8 63 1 0 8 64 1 0 M END 3D SDF for NP0043079 (dimyrsinoic acid A)Mrv1652306212102343D 106108 0 0 0 0 999 V2000 -0.7978 -5.5716 6.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4888 -4.5093 5.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 -4.8960 4.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0943 -3.3075 5.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 -2.7499 6.6089 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5687 -2.8306 6.0134 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9915 -1.8564 4.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3461 -2.1937 4.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2481 -0.8070 4.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 0.2409 3.4801 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8515 0.0304 2.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4571 -0.7193 1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7894 -0.9611 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4749 -1.7781 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5746 -2.2884 -0.9706 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 -1.9137 -2.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5027 -0.4494 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 0.2917 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 0.7602 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7728 2.0293 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1704 2.5745 -0.0941 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3672 3.8238 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2749 2.8609 -1.5950 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6864 3.3100 -1.9774 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7797 3.3432 -3.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 4.4160 -4.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0072 4.2385 -5.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9609 5.8495 -3.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7118 2.3962 -1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0428 2.3795 -1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9949 1.5370 -1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3986 1.4818 -1.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2776 0.7725 -1.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6387 2.3198 -2.7101 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6252 0.7143 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3149 0.7424 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9527 -0.1561 1.5307 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3230 -1.4548 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3267 -2.1295 1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7099 -1.7128 3.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 -3.4359 1.1180 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5315 -3.3020 0.2833 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2681 -3.3512 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6739 -4.3147 1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6273 -5.6030 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9051 -4.1571 1.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3675 1.5961 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1181 1.5811 0.3198 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 0.5235 1.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9679 1.2207 2.9953 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6703 -5.3431 7.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0065 -6.5230 6.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -5.7145 7.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7851 -4.0987 4.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 -5.7836 4.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5166 -5.1188 5.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7965 -2.6317 4.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 -3.2879 7.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8947 -1.7181 6.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7260 -3.8537 5.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2757 -2.6929 6.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3390 -3.2124 3.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1102 -2.1372 5.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6584 -1.5347 3.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2791 -0.6268 4.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6646 0.2961 3.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3430 1.2287 3.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4542 -1.1304 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3183 -2.4757 -2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 -0.6443 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2686 0.0064 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 2.7408 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 4.2095 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 4.6287 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2011 3.5885 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 3.6209 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0261 1.9425 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8657 4.3055 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7442 2.3565 -3.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9497 4.6570 -6.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1790 4.7519 -6.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9731 3.1853 -6.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 5.9791 -2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9373 6.2822 -4.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 6.4333 -4.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3342 3.0249 -2.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5864 2.1752 -2.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3652 0.0529 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3135 0.4065 2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8646 -0.3900 2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7311 -1.8679 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6441 -2.5693 3.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 -0.9534 3.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7055 -1.3109 2.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6887 -4.1812 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5922 -3.8506 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5428 -2.3634 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -4.0942 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 -2.4702 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7639 -6.4522 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4304 -5.6241 -0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3178 -5.7654 -0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9704 -4.9734 2.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9050 -3.2158 2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8048 -4.1743 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0631 1.4556 2.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 26 27 1 0 0 0 0 32 34 1 0 0 0 0 26 28 1 0 0 0 0 31 30 1 0 0 0 0 21 20 1 6 0 0 0 36 37 1 0 0 0 0 20 19 2 0 0 0 0 30 29 2 0 0 0 0 19 18 1 0 0 0 0 37 38 1 0 0 0 0 18 49 1 0 0 0 0 35 31 2 0 0 0 0 49 11 2 0 0 0 0 38 39 2 0 0 0 0 11 12 1 0 0 0 0 47 36 2 0 0 0 0 12 13 2 0 0 0 0 39 41 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 36 35 1 0 0 0 0 21 22 1 0 0 0 0 41 42 1 0 0 0 0 13 14 1 0 0 0 0 47 48 1 0 0 0 0 14 16 1 0 0 0 0 42 43 1 0 0 0 0 14 15 2 0 0 0 0 29 24 1 0 0 0 0 49 50 1 0 0 0 0 43 44 2 3 0 0 0 11 10 1 0 0 0 0 24 23 1 0 0 0 0 10 9 1 0 0 0 0 44 45 1 0 0 0 0 9 7 2 0 0 0 0 23 21 1 0 0 0 0 7 6 1 0 0 0 0 44 46 1 0 0 0 0 6 5 1 0 0 0 0 21 48 1 0 0 0 0 5 4 1 0 0 0 0 39 40 1 0 0 0 0 4 2 2 3 0 0 0 47 29 1 0 0 0 0 2 1 1 0 0 0 0 24 25 1 0 0 0 0 2 3 1 0 0 0 0 31 32 1 0 0 0 0 7 8 1 0 0 0 0 25 26 2 3 0 0 0 32 33 2 0 0 0 0 35 88 1 0 0 0 0 30 86 1 0 0 0 0 24 78 1 1 0 0 0 23 76 1 0 0 0 0 23 77 1 0 0 0 0 34 87 1 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 38 91 1 0 0 0 0 41 95 1 0 0 0 0 41 96 1 0 0 0 0 42 97 1 0 0 0 0 42 98 1 0 0 0 0 43 99 1 0 0 0 0 45100 1 0 0 0 0 45101 1 0 0 0 0 45102 1 0 0 0 0 46103 1 0 0 0 0 46104 1 0 0 0 0 46105 1 0 0 0 0 40 92 1 0 0 0 0 40 93 1 0 0 0 0 40 94 1 0 0 0 0 25 79 1 0 0 0 0 27 80 1 0 0 0 0 27 81 1 0 0 0 0 27 82 1 0 0 0 0 28 83 1 0 0 0 0 28 84 1 0 0 0 0 28 85 1 0 0 0 0 20 72 1 0 0 0 0 19 71 1 0 0 0 0 12 68 1 0 0 0 0 17 70 1 0 0 0 0 22 73 1 0 0 0 0 22 74 1 0 0 0 0 22 75 1 0 0 0 0 16 69 1 0 0 0 0 50106 1 0 0 0 0 10 66 1 0 0 0 0 10 67 1 0 0 0 0 9 65 1 0 0 0 0 6 60 1 0 0 0 0 6 61 1 0 0 0 0 5 58 1 0 0 0 0 5 59 1 0 0 0 0 4 57 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 3 54 1 0 0 0 0 3 55 1 0 0 0 0 3 56 1 0 0 0 0 8 62 1 0 0 0 0 8 63 1 0 0 0 0 8 64 1 0 0 0 0 M END > <DATABASE_ID> NP0043079 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C1=C([H])C(=C(O[H])C(\C([H])=C(/[H])[C@]2(OC3=C(C([H])=C(C([H])=C3[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C(=O)O[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C1[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C44H56O6/c1-28(2)12-10-14-31(7)16-18-33-23-36(42(46)47)24-34(40(33)45)20-21-44(9)27-38(22-30(5)6)39-26-37(43(48)49)25-35(41(39)50-44)19-17-32(8)15-11-13-29(3)4/h12-13,16-17,20-26,38,45H,10-11,14-15,18-19,27H2,1-9H3,(H,46,47)(H,48,49)/b21-20+,31-16+,32-17+/t38-,44+/m0/s1 > <INCHI_KEY> JCUYSFAGRZVTKS-VMWLJZGUSA-N > <FORMULA> C44H56O6 > <MOLECULAR_WEIGHT> 680.926 > <EXACT_MASS> 680.407689523 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 106 > <JCHEM_AVERAGE_POLARIZABILITY> 80.21029812292949 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,4R)-2-[(E)-2-{5-carboxy-3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-hydroxyphenyl}ethenyl]-8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-methyl-4-(2-methylprop-1-en-1-yl)-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid > <ALOGPS_LOGP> 7.44 > <JCHEM_LOGP> 11.820523335 > <ALOGPS_LOGS> -6.71 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 4.5905914521922675 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.9884116051281597 > <JCHEM_PKA_STRONGEST_BASIC> -4.9326250772165094 > <JCHEM_POLAR_SURFACE_AREA> 104.06 > <JCHEM_REFRACTIVITY> 211.40470000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.32e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,4R)-2-[(E)-2-{5-carboxy-3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-hydroxyphenyl}ethenyl]-8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-methyl-4-(2-methylprop-1-en-1-yl)-3,4-dihydro-1-benzopyran-6-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043079 (dimyrsinoic acid A)RDKit 3D 106108 0 0 0 0 0 0 0 0999 V2000 -0.7978 -5.5716 6.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4888 -4.5093 5.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 -4.8960 4.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0943 -3.3075 5.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 -2.7499 6.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5687 -2.8306 6.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9915 -1.8564 4.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3461 -2.1937 4.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2481 -0.8070 4.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 0.2409 3.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8515 0.0304 2.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4571 -0.7193 1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7894 -0.9611 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4749 -1.7781 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5746 -2.2884 -0.9706 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 -1.9137 -2.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5027 -0.4494 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 0.2917 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 0.7602 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7728 2.0293 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1704 2.5745 -0.0941 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3672 3.8238 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2749 2.8609 -1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6864 3.3100 -1.9774 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7797 3.3432 -3.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 4.4160 -4.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0072 4.2385 -5.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9609 5.8495 -3.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7118 2.3962 -1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0428 2.3795 -1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9949 1.5370 -1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3986 1.4818 -1.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2776 0.7725 -1.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6387 2.3198 -2.7101 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6252 0.7143 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3149 0.7424 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9527 -0.1561 1.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3230 -1.4548 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3267 -2.1295 1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7099 -1.7128 3.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 -3.4359 1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5315 -3.3020 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2681 -3.3512 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6739 -4.3147 1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6273 -5.6030 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9051 -4.1571 1.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3675 1.5961 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1181 1.5811 0.3198 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 0.5235 1.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9679 1.2207 2.9953 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6703 -5.3431 7.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0065 -6.5230 6.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -5.7145 7.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7851 -4.0987 4.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 -5.7836 4.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5166 -5.1188 5.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7965 -2.6317 4.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 -3.2879 7.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8947 -1.7181 6.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7260 -3.8537 5.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2757 -2.6929 6.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3390 -3.2124 3.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1102 -2.1372 5.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6584 -1.5347 3.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2791 -0.6268 4.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6646 0.2961 3.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3430 1.2287 3.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4542 -1.1304 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3183 -2.4757 -2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 -0.6443 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2686 0.0064 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 2.7408 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 4.2095 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 4.6287 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2011 3.5885 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 3.6209 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0261 1.9425 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8657 4.3055 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7442 2.3565 -3.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9497 4.6570 -6.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1790 4.7519 -6.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9731 3.1853 -6.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 5.9791 -2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9373 6.2822 -4.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 6.4333 -4.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3342 3.0249 -2.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5864 2.1752 -2.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3652 0.0529 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3135 0.4065 2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8646 -0.3900 2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7311 -1.8679 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6441 -2.5693 3.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 -0.9534 3.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7055 -1.3109 2.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6887 -4.1812 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5922 -3.8506 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5428 -2.3634 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -4.0942 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 -2.4702 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7639 -6.4522 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4304 -5.6241 -0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3178 -5.7654 -0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9704 -4.9734 2.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9050 -3.2158 2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8048 -4.1743 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0631 1.4556 2.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 26 27 1 0 32 34 1 0 26 28 1 0 31 30 1 0 21 20 1 6 36 37 1 0 20 19 2 0 30 29 2 0 19 18 1 0 37 38 1 0 18 49 1 0 35 31 2 0 49 11 2 0 38 39 2 0 11 12 1 0 47 36 2 0 12 13 2 0 39 41 1 0 13 17 1 0 17 18 2 0 36 35 1 0 21 22 1 0 41 42 1 0 13 14 1 0 47 48 1 0 14 16 1 0 42 43 1 0 14 15 2 0 29 24 1 0 49 50 1 0 43 44 2 3 11 10 1 0 24 23 1 0 10 9 1 0 44 45 1 0 9 7 2 0 23 21 1 0 7 6 1 0 44 46 1 0 6 5 1 0 21 48 1 0 5 4 1 0 39 40 1 0 4 2 2 3 47 29 1 0 2 1 1 0 24 25 1 0 2 3 1 0 31 32 1 0 7 8 1 0 25 26 2 3 32 33 2 0 35 88 1 0 30 86 1 0 24 78 1 1 23 76 1 0 23 77 1 0 34 87 1 0 37 89 1 0 37 90 1 0 38 91 1 0 41 95 1 0 41 96 1 0 42 97 1 0 42 98 1 0 43 99 1 0 45100 1 0 45101 1 0 45102 1 0 46103 1 0 46104 1 0 46105 1 0 40 92 1 0 40 93 1 0 40 94 1 0 25 79 1 0 27 80 1 0 27 81 1 0 27 82 1 0 28 83 1 0 28 84 1 0 28 85 1 0 20 72 1 0 19 71 1 0 12 68 1 0 17 70 1 0 22 73 1 0 22 74 1 0 22 75 1 0 16 69 1 0 50106 1 0 10 66 1 0 10 67 1 0 9 65 1 0 6 60 1 0 6 61 1 0 5 58 1 0 5 59 1 0 4 57 1 0 1 51 1 0 1 52 1 0 1 53 1 0 3 54 1 0 3 55 1 0 3 56 1 0 8 62 1 0 8 63 1 0 8 64 1 0 M END PDB for NP0043079 (dimyrsinoic acid A)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -0.798 -5.572 6.790 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.489 -4.509 5.772 0.00 0.00 C+0 HETATM 3 C UNK 0 0.581 -4.896 4.784 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.094 -3.308 5.693 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.153 -2.750 6.609 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.569 -2.831 6.013 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.991 -1.856 4.917 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.346 -2.194 4.342 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.248 -0.807 4.509 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.588 0.241 3.480 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.852 0.030 2.178 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.457 -0.719 1.156 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.789 -0.961 -0.051 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.475 -1.778 -1.081 0.00 0.00 C+0 HETATM 15 O UNK 0 -4.575 -2.288 -0.971 0.00 0.00 O+0 HETATM 16 O UNK 0 -2.754 -1.914 -2.208 0.00 0.00 O+0 HETATM 17 C UNK 0 -1.503 -0.449 -0.248 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.876 0.292 0.762 0.00 0.00 C+0 HETATM 19 C UNK 0 0.490 0.760 0.520 0.00 0.00 C+0 HETATM 20 C UNK 0 0.773 2.029 0.182 0.00 0.00 C+0 HETATM 21 C UNK 0 2.170 2.575 -0.094 0.00 0.00 C+0 HETATM 22 C UNK 0 2.367 3.824 0.779 0.00 0.00 C+0 HETATM 23 C UNK 0 2.275 2.861 -1.595 0.00 0.00 C+0 HETATM 24 C UNK 0 3.686 3.310 -1.977 0.00 0.00 C+0 HETATM 25 C UNK 0 3.780 3.343 -3.492 0.00 0.00 C+0 HETATM 26 C UNK 0 3.907 4.416 -4.299 0.00 0.00 C+0 HETATM 27 C UNK 0 4.007 4.239 -5.793 0.00 0.00 C+0 HETATM 28 C UNK 0 3.961 5.849 -3.848 0.00 0.00 C+0 HETATM 29 C UNK 0 4.712 2.396 -1.335 0.00 0.00 C+0 HETATM 30 C UNK 0 6.043 2.380 -1.794 0.00 0.00 C+0 HETATM 31 C UNK 0 6.995 1.537 -1.210 0.00 0.00 C+0 HETATM 32 C UNK 0 8.399 1.482 -1.687 0.00 0.00 C+0 HETATM 33 O UNK 0 9.278 0.773 -1.233 0.00 0.00 O+0 HETATM 34 O UNK 0 8.639 2.320 -2.710 0.00 0.00 O+0 HETATM 35 C UNK 0 6.625 0.714 -0.143 0.00 0.00 C+0 HETATM 36 C UNK 0 5.315 0.742 0.363 0.00 0.00 C+0 HETATM 37 C UNK 0 4.953 -0.156 1.531 0.00 0.00 C+0 HETATM 38 C UNK 0 4.323 -1.455 1.095 0.00 0.00 C+0 HETATM 39 C UNK 0 3.327 -2.130 1.708 0.00 0.00 C+0 HETATM 40 C UNK 0 2.710 -1.713 3.016 0.00 0.00 C+0 HETATM 41 C UNK 0 2.815 -3.436 1.118 0.00 0.00 C+0 HETATM 42 C UNK 0 1.532 -3.302 0.283 0.00 0.00 C+0 HETATM 43 C UNK 0 0.268 -3.351 1.101 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.674 -4.315 1.127 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.627 -5.603 0.354 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.905 -4.157 1.984 0.00 0.00 C+0 HETATM 47 C UNK 0 4.367 1.596 -0.235 0.00 0.00 C+0 HETATM 48 O UNK 0 3.118 1.581 0.320 0.00 0.00 O+0 HETATM 49 C UNK 0 -1.555 0.524 1.971 0.00 0.00 C+0 HETATM 50 O UNK 0 -0.968 1.221 2.995 0.00 0.00 O+0 HETATM 51 H UNK 0 -1.670 -5.343 7.406 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.006 -6.523 6.289 0.00 0.00 H+0 HETATM 53 H UNK 0 0.059 -5.715 7.457 0.00 0.00 H+0 HETATM 54 H UNK 0 0.785 -4.099 4.064 0.00 0.00 H+0 HETATM 55 H UNK 0 0.276 -5.784 4.220 0.00 0.00 H+0 HETATM 56 H UNK 0 1.517 -5.119 5.307 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.797 -2.632 4.891 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.151 -3.288 7.563 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.895 -1.718 6.874 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.726 -3.854 5.645 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.276 -2.693 6.843 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.339 -3.212 3.940 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.110 -2.137 5.125 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.658 -1.535 3.531 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.279 -0.627 4.969 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.665 0.296 3.288 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.343 1.229 3.891 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.454 -1.130 1.307 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.318 -2.476 -2.779 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.975 -0.644 -1.179 0.00 0.00 H+0 HETATM 71 H UNK 0 1.269 0.006 0.609 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.045 2.741 0.069 0.00 0.00 H+0 HETATM 73 H UNK 0 3.390 4.210 0.718 0.00 0.00 H+0 HETATM 74 H UNK 0 1.680 4.629 0.495 0.00 0.00 H+0 HETATM 75 H UNK 0 2.201 3.588 1.837 0.00 0.00 H+0 HETATM 76 H UNK 0 1.543 3.621 -1.901 0.00 0.00 H+0 HETATM 77 H UNK 0 2.026 1.942 -2.149 0.00 0.00 H+0 HETATM 78 H UNK 0 3.866 4.306 -1.560 0.00 0.00 H+0 HETATM 79 H UNK 0 3.744 2.357 -3.958 0.00 0.00 H+0 HETATM 80 H UNK 0 4.950 4.657 -6.161 0.00 0.00 H+0 HETATM 81 H UNK 0 3.179 4.752 -6.292 0.00 0.00 H+0 HETATM 82 H UNK 0 3.973 3.185 -6.091 0.00 0.00 H+0 HETATM 83 H UNK 0 3.796 5.979 -2.777 0.00 0.00 H+0 HETATM 84 H UNK 0 4.937 6.282 -4.090 0.00 0.00 H+0 HETATM 85 H UNK 0 3.189 6.433 -4.362 0.00 0.00 H+0 HETATM 86 H UNK 0 6.334 3.025 -2.621 0.00 0.00 H+0 HETATM 87 H UNK 0 9.586 2.175 -2.914 0.00 0.00 H+0 HETATM 88 H UNK 0 7.365 0.053 0.307 0.00 0.00 H+0 HETATM 89 H UNK 0 4.314 0.407 2.219 0.00 0.00 H+0 HETATM 90 H UNK 0 5.865 -0.390 2.095 0.00 0.00 H+0 HETATM 91 H UNK 0 4.731 -1.868 0.173 0.00 0.00 H+0 HETATM 92 H UNK 0 2.644 -2.569 3.694 0.00 0.00 H+0 HETATM 93 H UNK 0 3.296 -0.953 3.540 0.00 0.00 H+0 HETATM 94 H UNK 0 1.706 -1.311 2.862 0.00 0.00 H+0 HETATM 95 H UNK 0 2.689 -4.181 1.914 0.00 0.00 H+0 HETATM 96 H UNK 0 3.592 -3.851 0.461 0.00 0.00 H+0 HETATM 97 H UNK 0 1.543 -2.363 -0.285 0.00 0.00 H+0 HETATM 98 H UNK 0 1.531 -4.094 -0.472 0.00 0.00 H+0 HETATM 99 H UNK 0 0.103 -2.470 1.719 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.764 -6.452 1.033 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.430 -5.624 -0.390 0.00 0.00 H+0 HETATM 102 H UNK 0 0.318 -5.765 -0.168 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.970 -4.973 2.711 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.905 -3.216 2.542 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.805 -4.174 1.361 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.063 1.456 2.727 0.00 0.00 H+0 CONECT 1 2 51 52 53 CONECT 2 4 1 3 CONECT 3 2 54 55 56 CONECT 4 5 2 57 CONECT 5 6 4 58 59 CONECT 6 7 5 60 61 CONECT 7 9 6 8 CONECT 8 7 62 63 64 CONECT 9 10 7 65 CONECT 10 11 9 66 67 CONECT 11 49 12 10 CONECT 12 11 13 68 CONECT 13 12 17 14 CONECT 14 13 16 15 CONECT 15 14 CONECT 16 14 69 CONECT 17 13 18 70 CONECT 18 19 49 17 CONECT 19 20 18 71 CONECT 20 21 19 72 CONECT 21 20 22 23 48 CONECT 22 21 73 74 75 CONECT 23 24 21 76 77 CONECT 24 29 23 25 78 CONECT 25 24 26 79 CONECT 26 27 28 25 CONECT 27 26 80 81 82 CONECT 28 26 83 84 85 CONECT 29 30 24 47 CONECT 30 31 29 86 CONECT 31 30 35 32 CONECT 32 34 31 33 CONECT 33 32 CONECT 34 32 87 CONECT 35 31 36 88 CONECT 36 37 47 35 CONECT 37 36 38 89 90 CONECT 38 37 39 91 CONECT 39 38 41 40 CONECT 40 39 92 93 94 CONECT 41 39 42 95 96 CONECT 42 41 43 97 98 CONECT 43 42 44 99 CONECT 44 43 45 46 CONECT 45 44 100 101 102 CONECT 46 44 103 104 105 CONECT 47 36 48 29 CONECT 48 47 21 CONECT 49 18 11 50 CONECT 50 49 106 CONECT 51 1 CONECT 52 1 CONECT 53 1 CONECT 54 3 CONECT 55 3 CONECT 56 3 CONECT 57 4 CONECT 58 5 CONECT 59 5 CONECT 60 6 CONECT 61 6 CONECT 62 8 CONECT 63 8 CONECT 64 8 CONECT 65 9 CONECT 66 10 CONECT 67 10 CONECT 68 12 CONECT 69 16 CONECT 70 17 CONECT 71 19 CONECT 72 20 CONECT 73 22 CONECT 74 22 CONECT 75 22 CONECT 76 23 CONECT 77 23 CONECT 78 24 CONECT 79 25 CONECT 80 27 CONECT 81 27 CONECT 82 27 CONECT 83 28 CONECT 84 28 CONECT 85 28 CONECT 86 30 CONECT 87 34 CONECT 88 35 CONECT 89 37 CONECT 90 37 CONECT 91 38 CONECT 92 40 CONECT 93 40 CONECT 94 40 CONECT 95 41 CONECT 96 41 CONECT 97 42 CONECT 98 42 CONECT 99 43 CONECT 100 45 CONECT 101 45 CONECT 102 45 CONECT 103 46 CONECT 104 46 CONECT 105 46 CONECT 106 50 MASTER 0 0 0 0 0 0 0 0 106 0 216 0 END SMILES for NP0043079 (dimyrsinoic acid A)[H]OC(=O)C1=C([H])C(=C(O[H])C(\C([H])=C(/[H])[C@]2(OC3=C(C([H])=C(C([H])=C3[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C(=O)O[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C1[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] INCHI for NP0043079 (dimyrsinoic acid A)InChI=1S/C44H56O6/c1-28(2)12-10-14-31(7)16-18-33-23-36(42(46)47)24-34(40(33)45)20-21-44(9)27-38(22-30(5)6)39-26-37(43(48)49)25-35(41(39)50-44)19-17-32(8)15-11-13-29(3)4/h12-13,16-17,20-26,38,45H,10-11,14-15,18-19,27H2,1-9H3,(H,46,47)(H,48,49)/b21-20+,31-16+,32-17+/t38-,44+/m0/s1 3D Structure for NP0043079 (dimyrsinoic acid A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C44H56O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 680.9260 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 680.40769 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,4R)-2-[(E)-2-{5-carboxy-3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-hydroxyphenyl}ethenyl]-8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-methyl-4-(2-methylprop-1-en-1-yl)-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,4R)-2-[(E)-2-{5-carboxy-3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-hydroxyphenyl}ethenyl]-8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-methyl-4-(2-methylprop-1-en-1-yl)-3,4-dihydro-1-benzopyran-6-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)C1=C([H])C(=C(O[H])C(\C([H])=C(/[H])[C@]2(OC3=C(C([H])=C(C([H])=C3[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C(=O)O[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C1[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C44H56O6/c1-28(2)12-10-14-31(7)16-18-33-23-36(42(46)47)24-34(40(33)45)20-21-44(9)27-38(22-30(5)6)39-26-37(43(48)49)25-35(41(39)50-44)19-17-32(8)15-11-13-29(3)4/h12-13,16-17,20-26,38,45H,10-11,14-15,18-19,27H2,1-9H3,(H,46,47)(H,48,49)/b21-20+,31-16+,32-17+/t38-,44+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JCUYSFAGRZVTKS-VMWLJZGUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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