Showing NP-Card for Mitissimol A oleate (NP0006578)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 03:33:16 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:55:12 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0006578 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Mitissimol A oleate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Mitissimol A oleate is found in Lactarius mitissimus. It was first documented in 2006 (PMID: 16989534). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0006578 (Mitissimol A oleate)Mrv1652307012119063D 90 90 0 0 0 0 999 V2000 12.7327 2.1685 -1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0776 1.6359 0.1414 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9854 0.7051 -0.2941 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2384 0.1020 0.8813 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1480 -0.8387 0.3582 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3701 -1.4495 1.4769 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2976 -2.3954 1.0331 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2622 -1.7615 0.1265 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5521 -0.6360 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -0.6004 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 -1.6816 0.5276 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3276 -1.1884 -0.5101 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5022 -0.0681 0.0534 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5035 0.4698 -0.9188 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4942 -0.5147 -1.4269 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3437 -1.1448 -0.3848 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1737 -0.2257 0.4424 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1391 0.5980 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 1.2816 -1.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4765 0.6254 -0.1032 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4514 1.4053 -0.8617 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8064 2.5159 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8200 2.6003 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0900 3.7942 1.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7287 1.4859 0.9028 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4293 0.8241 2.0073 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1572 -0.6484 2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3105 -1.3007 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9839 -2.7778 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7014 -0.9145 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5095 -1.8994 -0.8686 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6655 0.0081 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6316 0.6584 -2.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2869 0.4843 -1.6000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9171 -0.9634 -1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6416 0.4486 -3.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 2.4421 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1314 3.0531 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6808 1.3859 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8411 1.0709 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7243 2.5104 0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3830 -0.0411 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2592 1.3333 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7721 0.9019 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9549 -0.4280 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4812 -0.2012 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6543 -1.5899 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0785 -2.0391 2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9818 -0.6293 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8157 -3.2243 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8227 -2.8152 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8722 -1.3101 -0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6395 -2.5099 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1101 0.2513 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8199 0.3005 1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7877 -2.6395 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7075 -1.8806 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 -2.0364 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9108 -0.8779 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0459 -0.3072 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2158 0.7849 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0577 1.2742 -0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0506 0.9746 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1048 -1.3521 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 -0.0291 -2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 -1.8488 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 -1.8050 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4712 0.4890 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7449 -0.7651 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7015 1.8856 -1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1792 3.4555 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1765 3.4726 2.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1782 4.4243 1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9923 4.3347 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0740 0.6872 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5722 1.8897 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1013 1.3128 2.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5376 0.8989 2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8546 -1.0512 2.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2875 -3.4367 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9304 -2.9152 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5574 -3.0966 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6215 0.2937 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8181 1.3776 -2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6738 -1.6893 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 -1.3001 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6371 -1.0112 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7821 1.4211 -3.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5902 0.1680 -2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1402 -0.3662 -3.6085 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 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 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 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 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 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 1 0 0 0 34 36 1 0 0 0 0 34 21 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 48 1 0 0 0 0 6 49 1 0 0 0 0 7 50 1 0 0 0 0 7 51 1 0 0 0 0 8 52 1 0 0 0 0 8 53 1 0 0 0 0 9 54 1 0 0 0 0 10 55 1 0 0 0 0 11 56 1 0 0 0 0 11 57 1 0 0 0 0 12 58 1 0 0 0 0 12 59 1 0 0 0 0 13 60 1 0 0 0 0 13 61 1 0 0 0 0 14 62 1 0 0 0 0 14 63 1 0 0 0 0 15 64 1 0 0 0 0 15 65 1 0 0 0 0 16 66 1 0 0 0 0 16 67 1 0 0 0 0 17 68 1 0 0 0 0 17 69 1 0 0 0 0 21 70 1 6 0 0 0 22 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 27 79 1 0 0 0 0 29 80 1 0 0 0 0 29 81 1 0 0 0 0 29 82 1 0 0 0 0 32 83 1 0 0 0 0 33 84 1 0 0 0 0 35 85 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 36 88 1 0 0 0 0 36 89 1 0 0 0 0 36 90 1 0 0 0 0 M END 3D MOL for NP0006578 (Mitissimol A oleate)RDKit 3D 90 90 0 0 0 0 0 0 0 0999 V2000 12.7327 2.1685 -1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0776 1.6359 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9854 0.7051 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2384 0.1020 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1480 -0.8387 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3701 -1.4495 1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2976 -2.3954 1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2622 -1.7615 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5521 -0.6360 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -0.6004 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 -1.6816 0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 -1.1884 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 -0.0681 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5035 0.4698 -0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4942 -0.5147 -1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3437 -1.1448 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 -0.2257 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1391 0.5980 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 1.2816 -1.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4765 0.6254 -0.1032 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4514 1.4053 -0.8617 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8064 2.5159 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8200 2.6003 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0900 3.7942 1.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7287 1.4859 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4293 0.8241 2.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1572 -0.6484 2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3105 -1.3007 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9839 -2.7778 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7014 -0.9145 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5095 -1.8994 -0.8686 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6655 0.0081 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6316 0.6584 -2.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2869 0.4843 -1.6000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9171 -0.9634 -1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6416 0.4486 -3.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 2.4421 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1314 3.0531 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6808 1.3859 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8411 1.0709 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7243 2.5104 0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3830 -0.0411 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2592 1.3333 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7721 0.9019 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9549 -0.4280 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4812 -0.2012 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6543 -1.5899 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0785 -2.0391 2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9818 -0.6293 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8157 -3.2243 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8227 -2.8152 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8722 -1.3101 -0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6395 -2.5099 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1101 0.2513 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8199 0.3005 1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7877 -2.6395 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7075 -1.8806 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 -2.0364 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9108 -0.8779 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0459 -0.3072 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2158 0.7849 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0577 1.2742 -0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0506 0.9746 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1048 -1.3521 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 -0.0291 -2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 -1.8488 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 -1.8050 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4712 0.4890 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7449 -0.7651 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7015 1.8856 -1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1792 3.4555 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1765 3.4726 2.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1782 4.4243 1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9923 4.3347 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0740 0.6872 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5722 1.8897 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1013 1.3128 2.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5376 0.8989 2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8546 -1.0512 2.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2875 -3.4367 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9304 -2.9152 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5574 -3.0966 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6215 0.2937 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8181 1.3776 -2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6738 -1.6893 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 -1.3001 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6371 -1.0112 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7821 1.4211 -3.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5902 0.1680 -2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1402 -0.3662 -3.6085 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 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 30 32 1 0 32 33 2 0 33 34 1 0 34 35 1 1 34 36 1 0 34 21 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 40 1 0 2 41 1 0 3 42 1 0 3 43 1 0 4 44 1 0 4 45 1 0 5 46 1 0 5 47 1 0 6 48 1 0 6 49 1 0 7 50 1 0 7 51 1 0 8 52 1 0 8 53 1 0 9 54 1 0 10 55 1 0 11 56 1 0 11 57 1 0 12 58 1 0 12 59 1 0 13 60 1 0 13 61 1 0 14 62 1 0 14 63 1 0 15 64 1 0 15 65 1 0 16 66 1 0 16 67 1 0 17 68 1 0 17 69 1 0 21 70 1 6 22 71 1 0 24 72 1 0 24 73 1 0 24 74 1 0 25 75 1 0 25 76 1 0 26 77 1 0 26 78 1 0 27 79 1 0 29 80 1 0 29 81 1 0 29 82 1 0 32 83 1 0 33 84 1 0 35 85 1 0 35 86 1 0 35 87 1 0 36 88 1 0 36 89 1 0 36 90 1 0 M END 3D SDF for NP0006578 (Mitissimol A oleate)Mrv1652307012119063D 90 90 0 0 0 0 999 V2000 12.7327 2.1685 -1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0776 1.6359 0.1414 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9854 0.7051 -0.2941 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2384 0.1020 0.8813 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1480 -0.8387 0.3582 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3701 -1.4495 1.4769 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2976 -2.3954 1.0331 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2622 -1.7615 0.1265 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5521 -0.6360 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -0.6004 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 -1.6816 0.5276 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3276 -1.1884 -0.5101 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5022 -0.0681 0.0534 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5035 0.4698 -0.9188 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4942 -0.5147 -1.4269 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3437 -1.1448 -0.3848 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1737 -0.2257 0.4424 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1391 0.5980 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 1.2816 -1.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4765 0.6254 -0.1032 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4514 1.4053 -0.8617 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8064 2.5159 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8200 2.6003 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0900 3.7942 1.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7287 1.4859 0.9028 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4293 0.8241 2.0073 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1572 -0.6484 2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3105 -1.3007 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9839 -2.7778 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7014 -0.9145 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5095 -1.8994 -0.8686 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6655 0.0081 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6316 0.6584 -2.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2869 0.4843 -1.6000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9171 -0.9634 -1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6416 0.4486 -3.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 2.4421 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1314 3.0531 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6808 1.3859 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8411 1.0709 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7243 2.5104 0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3830 -0.0411 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2592 1.3333 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7721 0.9019 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9549 -0.4280 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4812 -0.2012 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6543 -1.5899 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0785 -2.0391 2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9818 -0.6293 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8157 -3.2243 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8227 -2.8152 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8722 -1.3101 -0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6395 -2.5099 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1101 0.2513 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8199 0.3005 1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7877 -2.6395 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7075 -1.8806 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 -2.0364 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9108 -0.8779 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0459 -0.3072 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2158 0.7849 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0577 1.2742 -0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0506 0.9746 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1048 -1.3521 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 -0.0291 -2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 -1.8488 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 -1.8050 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4712 0.4890 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7449 -0.7651 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7015 1.8856 -1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1792 3.4555 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1765 3.4726 2.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1782 4.4243 1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9923 4.3347 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0740 0.6872 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5722 1.8897 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1013 1.3128 2.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5376 0.8989 2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8546 -1.0512 2.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2875 -3.4367 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9304 -2.9152 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5574 -3.0966 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6215 0.2937 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8181 1.3776 -2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6738 -1.6893 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 -1.3001 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6371 -1.0112 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7821 1.4211 -3.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5902 0.1680 -2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1402 -0.3662 -3.6085 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 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 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 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 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 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 1 0 0 0 34 36 1 0 0 0 0 34 21 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 48 1 0 0 0 0 6 49 1 0 0 0 0 7 50 1 0 0 0 0 7 51 1 0 0 0 0 8 52 1 0 0 0 0 8 53 1 0 0 0 0 9 54 1 0 0 0 0 10 55 1 0 0 0 0 11 56 1 0 0 0 0 11 57 1 0 0 0 0 12 58 1 0 0 0 0 12 59 1 0 0 0 0 13 60 1 0 0 0 0 13 61 1 0 0 0 0 14 62 1 0 0 0 0 14 63 1 0 0 0 0 15 64 1 0 0 0 0 15 65 1 0 0 0 0 16 66 1 0 0 0 0 16 67 1 0 0 0 0 17 68 1 0 0 0 0 17 69 1 0 0 0 0 21 70 1 6 0 0 0 22 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 27 79 1 0 0 0 0 29 80 1 0 0 0 0 29 81 1 0 0 0 0 29 82 1 0 0 0 0 32 83 1 0 0 0 0 33 84 1 0 0 0 0 35 85 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 36 88 1 0 0 0 0 36 89 1 0 0 0 0 36 90 1 0 0 0 0 M END > <DATABASE_ID> NP0006578 > <DATABASE_NAME> NP-MRD > <SMILES> [H]\C(=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[C@]1([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])\C([H])=C(/C(=O)/C([H])=C([H])\C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C33H54O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32(35)36-31-27-28(2)22-21-23-29(3)30(34)25-26-33(31,4)5/h13-14,23,25-27,31H,6-12,15-22,24H2,1-5H3/b14-13-,26-25-,28-27-,29-23-/t31-/m1/s1 > <INCHI_KEY> VWMWIYJXXDPELX-PKLPUOBHSA-N > <FORMULA> C33H54O3 > <MOLECULAR_WEIGHT> 498.792 > <EXACT_MASS> 498.407295599 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 90 > <JCHEM_AVERAGE_POLARIZABILITY> 63.28453595931874 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl (9Z)-octadec-9-enoate > <ALOGPS_LOGP> 9.19 > <JCHEM_LOGP> 10.944106858333335 > <ALOGPS_LOGS> -7.10 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -4.646532025935563 > <JCHEM_POLAR_SURFACE_AREA> 43.370000000000005 > <JCHEM_REFRACTIVITY> 157.48990000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 17 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.96e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl (9Z)-octadec-9-enoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0006578 (Mitissimol A oleate)RDKit 3D 90 90 0 0 0 0 0 0 0 0999 V2000 12.7327 2.1685 -1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0776 1.6359 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9854 0.7051 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2384 0.1020 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1480 -0.8387 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3701 -1.4495 1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2976 -2.3954 1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2622 -1.7615 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5521 -0.6360 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -0.6004 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 -1.6816 0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 -1.1884 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 -0.0681 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5035 0.4698 -0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4942 -0.5147 -1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3437 -1.1448 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 -0.2257 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1391 0.5980 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 1.2816 -1.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4765 0.6254 -0.1032 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4514 1.4053 -0.8617 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8064 2.5159 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8200 2.6003 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0900 3.7942 1.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7287 1.4859 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4293 0.8241 2.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1572 -0.6484 2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3105 -1.3007 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9839 -2.7778 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7014 -0.9145 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5095 -1.8994 -0.8686 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6655 0.0081 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6316 0.6584 -2.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2869 0.4843 -1.6000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9171 -0.9634 -1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6416 0.4486 -3.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 2.4421 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1314 3.0531 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6808 1.3859 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8411 1.0709 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7243 2.5104 0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3830 -0.0411 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2592 1.3333 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7721 0.9019 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9549 -0.4280 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4812 -0.2012 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6543 -1.5899 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0785 -2.0391 2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9818 -0.6293 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8157 -3.2243 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8227 -2.8152 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8722 -1.3101 -0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6395 -2.5099 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1101 0.2513 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8199 0.3005 1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7877 -2.6395 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7075 -1.8806 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 -2.0364 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9108 -0.8779 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0459 -0.3072 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2158 0.7849 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0577 1.2742 -0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0506 0.9746 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1048 -1.3521 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 -0.0291 -2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 -1.8488 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 -1.8050 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4712 0.4890 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7449 -0.7651 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7015 1.8856 -1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1792 3.4555 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1765 3.4726 2.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1782 4.4243 1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9923 4.3347 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0740 0.6872 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5722 1.8897 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1013 1.3128 2.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5376 0.8989 2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8546 -1.0512 2.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2875 -3.4367 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9304 -2.9152 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5574 -3.0966 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6215 0.2937 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8181 1.3776 -2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6738 -1.6893 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 -1.3001 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6371 -1.0112 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7821 1.4211 -3.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5902 0.1680 -2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1402 -0.3662 -3.6085 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 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 30 32 1 0 32 33 2 0 33 34 1 0 34 35 1 1 34 36 1 0 34 21 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 40 1 0 2 41 1 0 3 42 1 0 3 43 1 0 4 44 1 0 4 45 1 0 5 46 1 0 5 47 1 0 6 48 1 0 6 49 1 0 7 50 1 0 7 51 1 0 8 52 1 0 8 53 1 0 9 54 1 0 10 55 1 0 11 56 1 0 11 57 1 0 12 58 1 0 12 59 1 0 13 60 1 0 13 61 1 0 14 62 1 0 14 63 1 0 15 64 1 0 15 65 1 0 16 66 1 0 16 67 1 0 17 68 1 0 17 69 1 0 21 70 1 6 22 71 1 0 24 72 1 0 24 73 1 0 24 74 1 0 25 75 1 0 25 76 1 0 26 77 1 0 26 78 1 0 27 79 1 0 29 80 1 0 29 81 1 0 29 82 1 0 32 83 1 0 33 84 1 0 35 85 1 0 35 86 1 0 35 87 1 0 36 88 1 0 36 89 1 0 36 90 1 0 M END PDB for NP0006578 (Mitissimol A oleate)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 12.733 2.168 -1.133 0.00 0.00 C+0 HETATM 2 C UNK 0 12.078 1.636 0.141 0.00 0.00 C+0 HETATM 3 C UNK 0 10.985 0.705 -0.294 0.00 0.00 C+0 HETATM 4 C UNK 0 10.238 0.102 0.881 0.00 0.00 C+0 HETATM 5 C UNK 0 9.148 -0.839 0.358 0.00 0.00 C+0 HETATM 6 C UNK 0 8.370 -1.450 1.477 0.00 0.00 C+0 HETATM 7 C UNK 0 7.298 -2.395 1.033 0.00 0.00 C+0 HETATM 8 C UNK 0 6.262 -1.762 0.127 0.00 0.00 C+0 HETATM 9 C UNK 0 5.552 -0.636 0.744 0.00 0.00 C+0 HETATM 10 C UNK 0 4.259 -0.600 0.922 0.00 0.00 C+0 HETATM 11 C UNK 0 3.348 -1.682 0.528 0.00 0.00 C+0 HETATM 12 C UNK 0 2.328 -1.188 -0.510 0.00 0.00 C+0 HETATM 13 C UNK 0 1.502 -0.068 0.053 0.00 0.00 C+0 HETATM 14 C UNK 0 0.503 0.470 -0.919 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.494 -0.515 -1.427 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.344 -1.145 -0.385 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.174 -0.226 0.442 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.139 0.598 -0.369 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.694 1.282 -1.326 0.00 0.00 O+0 HETATM 20 O UNK 0 -4.476 0.625 -0.103 0.00 0.00 O+0 HETATM 21 C UNK 0 -5.451 1.405 -0.862 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.806 2.516 0.007 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.820 2.600 0.853 0.00 0.00 C+0 HETATM 24 C UNK 0 -7.090 3.794 1.706 0.00 0.00 C+0 HETATM 25 C UNK 0 -7.729 1.486 0.903 0.00 0.00 C+0 HETATM 26 C UNK 0 -8.429 0.824 2.007 0.00 0.00 C+0 HETATM 27 C UNK 0 -8.157 -0.648 2.034 0.00 0.00 C+0 HETATM 28 C UNK 0 -8.310 -1.301 0.895 0.00 0.00 C+0 HETATM 29 C UNK 0 -7.984 -2.778 1.137 0.00 0.00 C+0 HETATM 30 C UNK 0 -8.701 -0.915 -0.398 0.00 0.00 C+0 HETATM 31 O UNK 0 -9.509 -1.899 -0.869 0.00 0.00 O+0 HETATM 32 C UNK 0 -8.665 0.008 -1.461 0.00 0.00 C+0 HETATM 33 C UNK 0 -7.632 0.658 -2.032 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.287 0.484 -1.600 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.917 -0.963 -1.224 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.642 0.449 -3.063 0.00 0.00 C+0 HETATM 37 H UNK 0 13.795 2.442 -0.918 0.00 0.00 H+0 HETATM 38 H UNK 0 12.131 3.053 -1.445 0.00 0.00 H+0 HETATM 39 H UNK 0 12.681 1.386 -1.893 0.00 0.00 H+0 HETATM 40 H UNK 0 12.841 1.071 0.732 0.00 0.00 H+0 HETATM 41 H UNK 0 11.724 2.510 0.713 0.00 0.00 H+0 HETATM 42 H UNK 0 11.383 -0.041 -0.977 0.00 0.00 H+0 HETATM 43 H UNK 0 10.259 1.333 -0.880 0.00 0.00 H+0 HETATM 44 H UNK 0 9.772 0.902 1.486 0.00 0.00 H+0 HETATM 45 H UNK 0 10.955 -0.428 1.524 0.00 0.00 H+0 HETATM 46 H UNK 0 8.481 -0.201 -0.274 0.00 0.00 H+0 HETATM 47 H UNK 0 9.654 -1.590 -0.277 0.00 0.00 H+0 HETATM 48 H UNK 0 9.079 -2.039 2.099 0.00 0.00 H+0 HETATM 49 H UNK 0 7.982 -0.629 2.127 0.00 0.00 H+0 HETATM 50 H UNK 0 7.816 -3.224 0.480 0.00 0.00 H+0 HETATM 51 H UNK 0 6.823 -2.815 1.934 0.00 0.00 H+0 HETATM 52 H UNK 0 6.872 -1.310 -0.718 0.00 0.00 H+0 HETATM 53 H UNK 0 5.640 -2.510 -0.370 0.00 0.00 H+0 HETATM 54 H UNK 0 6.110 0.251 1.089 0.00 0.00 H+0 HETATM 55 H UNK 0 3.820 0.301 1.400 0.00 0.00 H+0 HETATM 56 H UNK 0 3.788 -2.640 0.281 0.00 0.00 H+0 HETATM 57 H UNK 0 2.708 -1.881 1.446 0.00 0.00 H+0 HETATM 58 H UNK 0 1.695 -2.036 -0.848 0.00 0.00 H+0 HETATM 59 H UNK 0 2.911 -0.878 -1.399 0.00 0.00 H+0 HETATM 60 H UNK 0 1.046 -0.307 1.013 0.00 0.00 H+0 HETATM 61 H UNK 0 2.216 0.785 0.257 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.058 1.274 -0.393 0.00 0.00 H+0 HETATM 63 H UNK 0 1.051 0.975 -1.739 0.00 0.00 H+0 HETATM 64 H UNK 0 0.105 -1.352 -1.902 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.060 -0.029 -2.253 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.049 -1.849 -0.921 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.735 -1.805 0.263 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.471 0.489 0.965 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.745 -0.765 1.206 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.702 1.886 -1.605 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.179 3.455 0.008 0.00 0.00 H+0 HETATM 72 H UNK 0 -7.176 3.473 2.788 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.178 4.424 1.675 0.00 0.00 H+0 HETATM 74 H UNK 0 -7.992 4.335 1.392 0.00 0.00 H+0 HETATM 75 H UNK 0 -7.074 0.687 0.662 0.00 0.00 H+0 HETATM 76 H UNK 0 -8.572 1.890 0.347 0.00 0.00 H+0 HETATM 77 H UNK 0 -8.101 1.313 2.937 0.00 0.00 H+0 HETATM 78 H UNK 0 -9.538 0.899 2.036 0.00 0.00 H+0 HETATM 79 H UNK 0 -7.855 -1.051 2.990 0.00 0.00 H+0 HETATM 80 H UNK 0 -8.287 -3.437 0.348 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.930 -2.915 1.354 0.00 0.00 H+0 HETATM 82 H UNK 0 -8.557 -3.097 2.055 0.00 0.00 H+0 HETATM 83 H UNK 0 -9.621 0.294 -1.944 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.818 1.378 -2.851 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.674 -1.689 -1.526 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.964 -1.300 -1.688 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.637 -1.011 -0.131 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.782 1.421 -3.533 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.590 0.168 -2.935 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.140 -0.366 -3.608 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 1 3 40 41 CONECT 3 2 4 42 43 CONECT 4 3 5 44 45 CONECT 5 4 6 46 47 CONECT 6 5 7 48 49 CONECT 7 6 8 50 51 CONECT 8 7 9 52 53 CONECT 9 8 10 54 CONECT 10 9 11 55 CONECT 11 10 12 56 57 CONECT 12 11 13 58 59 CONECT 13 12 14 60 61 CONECT 14 13 15 62 63 CONECT 15 14 16 64 65 CONECT 16 15 17 66 67 CONECT 17 16 18 68 69 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 34 70 CONECT 22 21 23 71 CONECT 23 22 24 25 CONECT 24 23 72 73 74 CONECT 25 23 26 75 76 CONECT 26 25 27 77 78 CONECT 27 26 28 79 CONECT 28 27 29 30 CONECT 29 28 80 81 82 CONECT 30 28 31 32 CONECT 31 30 CONECT 32 30 33 83 CONECT 33 32 34 84 CONECT 34 33 35 36 21 CONECT 35 34 85 86 87 CONECT 36 34 88 89 90 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 2 CONECT 41 2 CONECT 42 3 CONECT 43 3 CONECT 44 4 CONECT 45 4 CONECT 46 5 CONECT 47 5 CONECT 48 6 CONECT 49 6 CONECT 50 7 CONECT 51 7 CONECT 52 8 CONECT 53 8 CONECT 54 9 CONECT 55 10 CONECT 56 11 CONECT 57 11 CONECT 58 12 CONECT 59 12 CONECT 60 13 CONECT 61 13 CONECT 62 14 CONECT 63 14 CONECT 64 15 CONECT 65 15 CONECT 66 16 CONECT 67 16 CONECT 68 17 CONECT 69 17 CONECT 70 21 CONECT 71 22 CONECT 72 24 CONECT 73 24 CONECT 74 24 CONECT 75 25 CONECT 76 25 CONECT 77 26 CONECT 78 26 CONECT 79 27 CONECT 80 29 CONECT 81 29 CONECT 82 29 CONECT 83 32 CONECT 84 33 CONECT 85 35 CONECT 86 35 CONECT 87 35 CONECT 88 36 CONECT 89 36 CONECT 90 36 MASTER 0 0 0 0 0 0 0 0 90 0 180 0 END SMILES for NP0006578 (Mitissimol A oleate)[H]\C(=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[C@]1([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])\C([H])=C(/C(=O)/C([H])=C([H])\C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0006578 (Mitissimol A oleate)InChI=1S/C33H54O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32(35)36-31-27-28(2)22-21-23-29(3)30(34)25-26-33(31,4)5/h13-14,23,25-27,31H,6-12,15-22,24H2,1-5H3/b14-13-,26-25-,28-27-,29-23-/t31-/m1/s1 3D Structure for NP0006578 (Mitissimol A oleate) | 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Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C33H54O3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 498.7920 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 498.40730 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl (9Z)-octadec-9-enoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl (9Z)-octadec-9-enoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H]1\C=C(C)/CC\C=C(C)/C(=O)/C=C\C1(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C33H54O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32(35)36-31-27-28(2)22-21-23-29(3)30(34)25-26-33(31,4)5/h13-14,23,25-27,31H,6-12,15-22,24H2,1-5H3/b14-13-,26-25-,28-27-,29-23-/t31-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VWMWIYJXXDPELX-PKLPUOBHSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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