Showing NP-Card for Hormonemate A (NP0016319)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 01:19:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:22:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0016319 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Hormonemate A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Hormonemate A is also known as hormonemic acid a. Hormonemate A is found in Dothiora sp. It was first documented in 2017 (PMID: 28277681). Based on a literature review very few articles have been published on Hormonemate A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0016319 (Hormonemate A)Mrv1652307042107213D 112111 0 0 0 0 999 V2000 -11.2304 -0.3005 2.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2625 0.2464 1.4543 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.0081 -0.1197 0.6657 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.9201 -1.6095 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7972 0.5749 1.1891 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5671 0.2351 2.5049 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6340 0.4073 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7220 0.6191 -0.9269 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3806 0.0182 0.7696 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2587 -0.1423 -0.0329 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2064 0.8807 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3369 1.7690 1.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0697 0.8380 -0.5292 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9825 1.7232 -0.4250 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7688 1.0401 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9034 -0.1840 0.3865 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4637 1.5796 0.2091 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6387 0.8882 0.7009 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5182 0.6384 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 1.0139 -1.5651 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7560 0.0448 -0.4577 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 -0.1491 -1.6853 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7942 0.5104 -1.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5432 0.4779 -2.7222 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2523 1.1872 -0.6081 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4795 1.8482 -0.5176 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6581 0.9413 -0.7006 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8726 1.6500 -0.6046 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7100 -0.1441 0.3475 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7992 -0.9884 0.0881 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9319 0.4391 1.7375 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1141 1.1618 1.8048 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0029 -0.7405 2.6978 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8316 -1.4815 2.6549 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6393 -1.6395 -1.8116 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2709 -2.2992 -1.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5434 -2.1098 -2.8909 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6114 -3.6382 -2.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 1.4279 1.9885 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8397 1.2422 3.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2203 1.0785 2.7278 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5401 1.3902 2.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7864 2.5868 -1.6132 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5995 3.4952 -1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5153 1.8593 -2.8957 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5798 0.9241 -3.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6291 -1.4944 -0.0446 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1689 -1.9365 1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3817 -2.5343 -0.8031 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7640 -2.8160 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9821 0.5057 3.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5042 -1.1156 2.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2407 -0.6739 3.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4536 1.3247 1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1393 -0.2307 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2209 0.2530 -0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0860 -1.9908 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8639 -1.9664 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8845 -2.0707 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0658 1.6831 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8904 -0.5142 2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6009 0.0796 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2787 2.4325 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 -0.1552 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8328 0.2360 -2.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5348 2.7299 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5408 2.3057 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6382 0.4764 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9035 2.3295 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7466 -0.6768 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2077 -0.7724 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0783 1.0764 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9785 2.1373 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8770 -1.3815 2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0903 -0.3358 3.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9614 -2.3090 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0926 -1.9802 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 -2.3298 -2.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 -3.3176 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6058 -1.6811 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3226 -1.7581 -3.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5898 -1.7637 -2.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4925 -3.9005 -3.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 -3.9838 -3.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 -4.0776 -1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0160 2.5697 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 1.8233 3.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 1.6153 2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8526 0.1862 3.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1844 1.7011 3.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 0.0371 3.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4463 2.0669 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1888 1.8759 2.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1359 0.4988 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6626 3.2424 -1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 3.0899 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 3.6729 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 4.4915 -1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5099 1.3645 -2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4199 2.6553 -3.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 0.9034 -4.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5861 1.3521 -3.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4608 -0.1184 -3.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6545 -1.3612 -0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9607 -2.3489 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4063 -2.7382 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6437 -1.0749 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4681 -2.1483 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7692 -3.4548 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9877 -3.8862 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8859 -2.7814 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5286 -2.2279 -0.8920 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 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 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 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 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 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 22 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 18 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 14 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 10 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 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 2 54 1 0 0 0 0 2 55 1 0 0 0 0 3 56 1 6 0 0 0 4 57 1 0 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 5 60 1 1 0 0 0 6 61 1 0 0 0 0 10 62 1 6 0 0 0 14 63 1 1 0 0 0 18 64 1 1 0 0 0 22 65 1 6 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 6 0 0 0 28 69 1 0 0 0 0 29 70 1 1 0 0 0 30 71 1 0 0 0 0 31 72 1 1 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 35 77 1 1 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 39 86 1 6 0 0 0 40 87 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 41 90 1 0 0 0 0 41 91 1 0 0 0 0 42 92 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 43 95 1 6 0 0 0 44 96 1 0 0 0 0 44 97 1 0 0 0 0 44 98 1 0 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0 46101 1 0 0 0 0 46102 1 0 0 0 0 46103 1 0 0 0 0 47104 1 6 0 0 0 48105 1 0 0 0 0 48106 1 0 0 0 0 48107 1 0 0 0 0 49108 1 0 0 0 0 49109 1 0 0 0 0 50110 1 0 0 0 0 50111 1 0 0 0 0 50112 1 0 0 0 0 M END 3D MOL for NP0016319 (Hormonemate A)RDKit 3D 112111 0 0 0 0 0 0 0 0999 V2000 -11.2304 -0.3005 2.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2625 0.2464 1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0081 -0.1197 0.6657 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.9201 -1.6095 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7972 0.5749 1.1891 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5671 0.2351 2.5049 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6340 0.4073 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7220 0.6191 -0.9269 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3806 0.0182 0.7696 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2587 -0.1423 -0.0329 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2064 0.8807 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3369 1.7690 1.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0697 0.8380 -0.5292 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9825 1.7232 -0.4250 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7688 1.0401 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9034 -0.1840 0.3865 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4637 1.5796 0.2091 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6387 0.8882 0.7009 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5182 0.6384 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 1.0139 -1.5651 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7560 0.0448 -0.4577 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 -0.1491 -1.6853 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7942 0.5104 -1.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5432 0.4779 -2.7222 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2523 1.1872 -0.6081 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4795 1.8482 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6581 0.9413 -0.7006 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8726 1.6500 -0.6046 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7100 -0.1441 0.3475 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7992 -0.9884 0.0881 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9319 0.4391 1.7375 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1141 1.1618 1.8048 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0029 -0.7405 2.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8316 -1.4815 2.6549 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6393 -1.6395 -1.8116 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2709 -2.2992 -1.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5434 -2.1098 -2.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6114 -3.6382 -2.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 1.4279 1.9885 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8397 1.2422 3.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2203 1.0785 2.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5401 1.3902 2.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7864 2.5868 -1.6132 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5995 3.4952 -1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5153 1.8593 -2.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5798 0.9241 -3.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6291 -1.4944 -0.0446 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1689 -1.9365 1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3817 -2.5343 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7640 -2.8160 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9821 0.5057 3.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5042 -1.1156 2.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2407 -0.6739 3.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4536 1.3247 1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1393 -0.2307 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2209 0.2530 -0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0860 -1.9908 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8639 -1.9664 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8845 -2.0707 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0658 1.6831 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8904 -0.5142 2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6009 0.0796 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2787 2.4325 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 -0.1552 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8328 0.2360 -2.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5348 2.7299 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5408 2.3057 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6382 0.4764 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9035 2.3295 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7466 -0.6768 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2077 -0.7724 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0783 1.0764 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9785 2.1373 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8770 -1.3815 2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0903 -0.3358 3.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9614 -2.3090 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0926 -1.9802 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 -2.3298 -2.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 -3.3176 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6058 -1.6811 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3226 -1.7581 -3.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5898 -1.7637 -2.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4925 -3.9005 -3.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 -3.9838 -3.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 -4.0776 -1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0160 2.5697 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 1.8233 3.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 1.6153 2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8526 0.1862 3.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1844 1.7011 3.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 0.0371 3.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4463 2.0669 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1888 1.8759 2.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1359 0.4988 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6626 3.2424 -1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 3.0899 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 3.6729 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 4.4915 -1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5099 1.3645 -2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4199 2.6553 -3.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 0.9034 -4.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5861 1.3521 -3.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4608 -0.1184 -3.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6545 -1.3612 -0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9607 -2.3489 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4063 -2.7382 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6437 -1.0749 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4681 -2.1483 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7692 -3.4548 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9877 -3.8862 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8859 -2.7814 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5286 -2.2279 -0.8920 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 3 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 22 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 18 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 14 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 10 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 6 4 57 1 0 4 58 1 0 4 59 1 0 5 60 1 1 6 61 1 0 10 62 1 6 14 63 1 1 18 64 1 1 22 65 1 6 26 66 1 0 26 67 1 0 27 68 1 6 28 69 1 0 29 70 1 1 30 71 1 0 31 72 1 1 32 73 1 0 33 74 1 0 33 75 1 0 34 76 1 0 35 77 1 1 36 78 1 0 36 79 1 0 36 80 1 0 37 81 1 0 37 82 1 0 38 83 1 0 38 84 1 0 38 85 1 0 39 86 1 6 40 87 1 0 40 88 1 0 40 89 1 0 41 90 1 0 41 91 1 0 42 92 1 0 42 93 1 0 42 94 1 0 43 95 1 6 44 96 1 0 44 97 1 0 44 98 1 0 45 99 1 0 45100 1 0 46101 1 0 46102 1 0 46103 1 0 47104 1 6 48105 1 0 48106 1 0 48107 1 0 49108 1 0 49109 1 0 50110 1 0 50111 1 0 50112 1 0 M END 3D SDF for NP0016319 (Hormonemate A)Mrv1652307042107213D 112111 0 0 0 0 999 V2000 -11.2304 -0.3005 2.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2625 0.2464 1.4543 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.0081 -0.1197 0.6657 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.9201 -1.6095 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7972 0.5749 1.1891 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5671 0.2351 2.5049 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6340 0.4073 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7220 0.6191 -0.9269 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3806 0.0182 0.7696 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2587 -0.1423 -0.0329 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2064 0.8807 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3369 1.7690 1.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0697 0.8380 -0.5292 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9825 1.7232 -0.4250 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7688 1.0401 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9034 -0.1840 0.3865 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4637 1.5796 0.2091 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6387 0.8882 0.7009 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5182 0.6384 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 1.0139 -1.5651 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7560 0.0448 -0.4577 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 -0.1491 -1.6853 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7942 0.5104 -1.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5432 0.4779 -2.7222 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2523 1.1872 -0.6081 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4795 1.8482 -0.5176 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6581 0.9413 -0.7006 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8726 1.6500 -0.6046 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7100 -0.1441 0.3475 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7992 -0.9884 0.0881 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9319 0.4391 1.7375 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1141 1.1618 1.8048 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0029 -0.7405 2.6978 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8316 -1.4815 2.6549 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6393 -1.6395 -1.8116 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2709 -2.2992 -1.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5434 -2.1098 -2.8909 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6114 -3.6382 -2.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 1.4279 1.9885 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8397 1.2422 3.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2203 1.0785 2.7278 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5401 1.3902 2.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7864 2.5868 -1.6132 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5995 3.4952 -1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5153 1.8593 -2.8957 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5798 0.9241 -3.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6291 -1.4944 -0.0446 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1689 -1.9365 1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3817 -2.5343 -0.8031 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7640 -2.8160 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9821 0.5057 3.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5042 -1.1156 2.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2407 -0.6739 3.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4536 1.3247 1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1393 -0.2307 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2209 0.2530 -0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0860 -1.9908 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8639 -1.9664 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8845 -2.0707 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0658 1.6831 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8904 -0.5142 2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6009 0.0796 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2787 2.4325 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 -0.1552 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8328 0.2360 -2.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5348 2.7299 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5408 2.3057 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6382 0.4764 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9035 2.3295 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7466 -0.6768 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2077 -0.7724 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0783 1.0764 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9785 2.1373 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8770 -1.3815 2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0903 -0.3358 3.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9614 -2.3090 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0926 -1.9802 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 -2.3298 -2.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 -3.3176 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6058 -1.6811 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3226 -1.7581 -3.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5898 -1.7637 -2.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4925 -3.9005 -3.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 -3.9838 -3.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 -4.0776 -1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0160 2.5697 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 1.8233 3.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 1.6153 2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8526 0.1862 3.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1844 1.7011 3.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 0.0371 3.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4463 2.0669 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1888 1.8759 2.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1359 0.4988 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6626 3.2424 -1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 3.0899 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 3.6729 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 4.4915 -1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5099 1.3645 -2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4199 2.6553 -3.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 0.9034 -4.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5861 1.3521 -3.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4608 -0.1184 -3.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6545 -1.3612 -0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9607 -2.3489 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4063 -2.7382 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6437 -1.0749 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4681 -2.1483 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7692 -3.4548 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9877 -3.8862 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8859 -2.7814 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5286 -2.2279 -0.8920 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 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 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 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 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 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 22 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 18 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 14 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 10 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 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 2 54 1 0 0 0 0 2 55 1 0 0 0 0 3 56 1 6 0 0 0 4 57 1 0 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 5 60 1 1 0 0 0 6 61 1 0 0 0 0 10 62 1 6 0 0 0 14 63 1 1 0 0 0 18 64 1 1 0 0 0 22 65 1 6 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 6 0 0 0 28 69 1 0 0 0 0 29 70 1 1 0 0 0 30 71 1 0 0 0 0 31 72 1 1 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 35 77 1 1 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 39 86 1 6 0 0 0 40 87 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 41 90 1 0 0 0 0 41 91 1 0 0 0 0 42 92 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 43 95 1 6 0 0 0 44 96 1 0 0 0 0 44 97 1 0 0 0 0 44 98 1 0 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0 46101 1 0 0 0 0 46102 1 0 0 0 0 46103 1 0 0 0 0 47104 1 6 0 0 0 48105 1 0 0 0 0 48106 1 0 0 0 0 48107 1 0 0 0 0 49108 1 0 0 0 0 49109 1 0 0 0 0 50110 1 0 0 0 0 50111 1 0 0 0 0 50112 1 0 0 0 0 M END > <DATABASE_ID> NP0016319 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])OC(=O)[C@]([H])(OC(=O)[C@]([H])(OC(=O)[C@]([H])(OC(=O)[C@]([H])(OC(=O)[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C35H62O15/c1-11-18(6)25(39)31(41)47-28(20(8)13-3)33(43)49-30(22(10)15-5)35(45)50-29(21(9)14-4)34(44)48-27(19(7)12-2)32(42)46-17-24(38)26(40)23(37)16-36/h18-30,36-40H,11-17H2,1-10H3/t18-,19-,20-,21-,22-,23+,24+,25+,26-,27+,28+,29+,30+/m0/s1 > <INCHI_KEY> CBQBRADTZCDORL-XCFZNXEZSA-N > <FORMULA> C35H62O15 > <MOLECULAR_WEIGHT> 722.866 > <EXACT_MASS> 722.408871296 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 112 > <JCHEM_AVERAGE_POLARIZABILITY> 77.77455850707669 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3S,4R)-2,3,4,5-tetrahydroxypentyl (2R,3S)-2-{[(2R,3S)-2-{[(2R,3S)-2-{[(2R,3S)-2-{[(2R,3S)-2-hydroxy-3-methylpentanoyl]oxy}-3-methylpentanoyl]oxy}-3-methylpentanoyl]oxy}-3-methylpentanoyl]oxy}-3-methylpentanoate > <ALOGPS_LOGP> 3.25 > <JCHEM_LOGP> 4.523843558333333 > <ALOGPS_LOGS> -4.30 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.918089806390661 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.294166435735345 > <JCHEM_PKA_STRONGEST_BASIC> -2.9742037151810736 > <JCHEM_POLAR_SURFACE_AREA> 232.64999999999998 > <JCHEM_REFRACTIVITY> 177.16210000000012 > <JCHEM_ROTATABLE_BOND_COUNT> 29 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.63e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3S,4R)-2,3,4,5-tetrahydroxypentyl (2R,3S)-2-{[(2R,3S)-2-{[(2R,3S)-2-{[(2R,3S)-2-{[(2R,3S)-2-hydroxy-3-methylpentanoyl]oxy}-3-methylpentanoyl]oxy}-3-methylpentanoyl]oxy}-3-methylpentanoyl]oxy}-3-methylpentanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0016319 (Hormonemate A)RDKit 3D 112111 0 0 0 0 0 0 0 0999 V2000 -11.2304 -0.3005 2.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2625 0.2464 1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0081 -0.1197 0.6657 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.9201 -1.6095 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7972 0.5749 1.1891 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5671 0.2351 2.5049 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6340 0.4073 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7220 0.6191 -0.9269 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3806 0.0182 0.7696 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2587 -0.1423 -0.0329 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2064 0.8807 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3369 1.7690 1.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0697 0.8380 -0.5292 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9825 1.7232 -0.4250 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7688 1.0401 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9034 -0.1840 0.3865 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4637 1.5796 0.2091 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6387 0.8882 0.7009 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5182 0.6384 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 1.0139 -1.5651 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7560 0.0448 -0.4577 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 -0.1491 -1.6853 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7942 0.5104 -1.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5432 0.4779 -2.7222 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2523 1.1872 -0.6081 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4795 1.8482 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6581 0.9413 -0.7006 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8726 1.6500 -0.6046 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7100 -0.1441 0.3475 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7992 -0.9884 0.0881 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9319 0.4391 1.7375 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1141 1.1618 1.8048 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0029 -0.7405 2.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8316 -1.4815 2.6549 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6393 -1.6395 -1.8116 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2709 -2.2992 -1.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5434 -2.1098 -2.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6114 -3.6382 -2.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 1.4279 1.9885 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8397 1.2422 3.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2203 1.0785 2.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5401 1.3902 2.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7864 2.5868 -1.6132 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5995 3.4952 -1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5153 1.8593 -2.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5798 0.9241 -3.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6291 -1.4944 -0.0446 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1689 -1.9365 1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3817 -2.5343 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7640 -2.8160 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9821 0.5057 3.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5042 -1.1156 2.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2407 -0.6739 3.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4536 1.3247 1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1393 -0.2307 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2209 0.2530 -0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0860 -1.9908 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8639 -1.9664 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8845 -2.0707 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0658 1.6831 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8904 -0.5142 2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6009 0.0796 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2787 2.4325 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 -0.1552 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8328 0.2360 -2.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5348 2.7299 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5408 2.3057 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6382 0.4764 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9035 2.3295 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7466 -0.6768 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2077 -0.7724 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0783 1.0764 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9785 2.1373 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8770 -1.3815 2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0903 -0.3358 3.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9614 -2.3090 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0926 -1.9802 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 -2.3298 -2.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 -3.3176 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6058 -1.6811 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3226 -1.7581 -3.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5898 -1.7637 -2.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4925 -3.9005 -3.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 -3.9838 -3.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 -4.0776 -1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0160 2.5697 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 1.8233 3.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 1.6153 2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8526 0.1862 3.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1844 1.7011 3.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 0.0371 3.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4463 2.0669 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1888 1.8759 2.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1359 0.4988 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6626 3.2424 -1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 3.0899 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 3.6729 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 4.4915 -1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5099 1.3645 -2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4199 2.6553 -3.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 0.9034 -4.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5861 1.3521 -3.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4608 -0.1184 -3.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6545 -1.3612 -0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9607 -2.3489 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4063 -2.7382 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6437 -1.0749 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4681 -2.1483 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7692 -3.4548 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9877 -3.8862 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8859 -2.7814 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5286 -2.2279 -0.8920 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 3 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 22 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 18 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 14 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 10 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 6 4 57 1 0 4 58 1 0 4 59 1 0 5 60 1 1 6 61 1 0 10 62 1 6 14 63 1 1 18 64 1 1 22 65 1 6 26 66 1 0 26 67 1 0 27 68 1 6 28 69 1 0 29 70 1 1 30 71 1 0 31 72 1 1 32 73 1 0 33 74 1 0 33 75 1 0 34 76 1 0 35 77 1 1 36 78 1 0 36 79 1 0 36 80 1 0 37 81 1 0 37 82 1 0 38 83 1 0 38 84 1 0 38 85 1 0 39 86 1 6 40 87 1 0 40 88 1 0 40 89 1 0 41 90 1 0 41 91 1 0 42 92 1 0 42 93 1 0 42 94 1 0 43 95 1 6 44 96 1 0 44 97 1 0 44 98 1 0 45 99 1 0 45100 1 0 46101 1 0 46102 1 0 46103 1 0 47104 1 6 48105 1 0 48106 1 0 48107 1 0 49108 1 0 49109 1 0 50110 1 0 50111 1 0 50112 1 0 M END PDB for NP0016319 (Hormonemate A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -11.230 -0.301 2.864 0.00 0.00 C+0 HETATM 2 C UNK 0 -11.262 0.246 1.454 0.00 0.00 C+0 HETATM 3 C UNK 0 -10.008 -0.120 0.666 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.920 -1.609 0.605 0.00 0.00 C+0 HETATM 5 C UNK 0 -8.797 0.575 1.189 0.00 0.00 C+0 HETATM 6 O UNK 0 -8.567 0.235 2.505 0.00 0.00 O+0 HETATM 7 C UNK 0 -7.634 0.407 0.317 0.00 0.00 C+0 HETATM 8 O UNK 0 -7.722 0.619 -0.927 0.00 0.00 O+0 HETATM 9 O UNK 0 -6.381 0.018 0.770 0.00 0.00 O+0 HETATM 10 C UNK 0 -5.259 -0.142 -0.033 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.206 0.881 0.224 0.00 0.00 C+0 HETATM 12 O UNK 0 -4.337 1.769 1.101 0.00 0.00 O+0 HETATM 13 O UNK 0 -3.070 0.838 -0.529 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.982 1.723 -0.425 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.769 1.040 0.066 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.903 -0.184 0.387 0.00 0.00 O+0 HETATM 17 O UNK 0 0.464 1.580 0.209 0.00 0.00 O+0 HETATM 18 C UNK 0 1.639 0.888 0.701 0.00 0.00 C+0 HETATM 19 C UNK 0 2.518 0.638 -0.398 0.00 0.00 C+0 HETATM 20 O UNK 0 2.122 1.014 -1.565 0.00 0.00 O+0 HETATM 21 O UNK 0 3.756 0.045 -0.458 0.00 0.00 O+0 HETATM 22 C UNK 0 4.480 -0.149 -1.685 0.00 0.00 C+0 HETATM 23 C UNK 0 5.794 0.510 -1.702 0.00 0.00 C+0 HETATM 24 O UNK 0 6.543 0.478 -2.722 0.00 0.00 O+0 HETATM 25 O UNK 0 6.252 1.187 -0.608 0.00 0.00 O+0 HETATM 26 C UNK 0 7.479 1.848 -0.518 0.00 0.00 C+0 HETATM 27 C UNK 0 8.658 0.941 -0.701 0.00 0.00 C+0 HETATM 28 O UNK 0 9.873 1.650 -0.605 0.00 0.00 O+0 HETATM 29 C UNK 0 8.710 -0.144 0.348 0.00 0.00 C+0 HETATM 30 O UNK 0 9.799 -0.988 0.088 0.00 0.00 O+0 HETATM 31 C UNK 0 8.932 0.439 1.738 0.00 0.00 C+0 HETATM 32 O UNK 0 10.114 1.162 1.805 0.00 0.00 O+0 HETATM 33 C UNK 0 9.003 -0.741 2.698 0.00 0.00 C+0 HETATM 34 O UNK 0 7.832 -1.482 2.655 0.00 0.00 O+0 HETATM 35 C UNK 0 4.639 -1.640 -1.812 0.00 0.00 C+0 HETATM 36 C UNK 0 3.271 -2.299 -1.866 0.00 0.00 C+0 HETATM 37 C UNK 0 5.543 -2.110 -2.891 0.00 0.00 C+0 HETATM 38 C UNK 0 5.611 -3.638 -2.941 0.00 0.00 C+0 HETATM 39 C UNK 0 2.007 1.428 1.988 0.00 0.00 C+0 HETATM 40 C UNK 0 0.840 1.242 3.002 0.00 0.00 C+0 HETATM 41 C UNK 0 3.220 1.079 2.728 0.00 0.00 C+0 HETATM 42 C UNK 0 4.540 1.390 2.089 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.786 2.587 -1.613 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.600 3.495 -1.367 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.515 1.859 -2.896 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.580 0.924 -3.335 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.629 -1.494 -0.045 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.169 -1.937 1.329 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.382 -2.534 -0.803 0.00 0.00 C+0 HETATM 50 C UNK 0 -6.764 -2.816 -0.322 0.00 0.00 C+0 HETATM 51 H UNK 0 -10.982 0.506 3.595 0.00 0.00 H+0 HETATM 52 H UNK 0 -10.504 -1.116 2.999 0.00 0.00 H+0 HETATM 53 H UNK 0 -12.241 -0.674 3.175 0.00 0.00 H+0 HETATM 54 H UNK 0 -11.454 1.325 1.480 0.00 0.00 H+0 HETATM 55 H UNK 0 -12.139 -0.231 0.944 0.00 0.00 H+0 HETATM 56 H UNK 0 -10.221 0.253 -0.378 0.00 0.00 H+0 HETATM 57 H UNK 0 -9.086 -1.991 1.220 0.00 0.00 H+0 HETATM 58 H UNK 0 -9.864 -1.966 -0.466 0.00 0.00 H+0 HETATM 59 H UNK 0 -10.884 -2.071 0.968 0.00 0.00 H+0 HETATM 60 H UNK 0 -9.066 1.683 1.191 0.00 0.00 H+0 HETATM 61 H UNK 0 -7.890 -0.514 2.502 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.601 0.080 -1.089 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.279 2.433 0.411 0.00 0.00 H+0 HETATM 64 H UNK 0 1.171 -0.155 0.924 0.00 0.00 H+0 HETATM 65 H UNK 0 3.833 0.236 -2.536 0.00 0.00 H+0 HETATM 66 H UNK 0 7.535 2.730 -1.221 0.00 0.00 H+0 HETATM 67 H UNK 0 7.541 2.306 0.488 0.00 0.00 H+0 HETATM 68 H UNK 0 8.638 0.476 -1.693 0.00 0.00 H+0 HETATM 69 H UNK 0 9.903 2.329 -1.343 0.00 0.00 H+0 HETATM 70 H UNK 0 7.747 -0.677 0.363 0.00 0.00 H+0 HETATM 71 H UNK 0 10.208 -0.772 -0.800 0.00 0.00 H+0 HETATM 72 H UNK 0 8.078 1.076 1.997 0.00 0.00 H+0 HETATM 73 H UNK 0 9.979 2.137 1.769 0.00 0.00 H+0 HETATM 74 H UNK 0 9.877 -1.381 2.493 0.00 0.00 H+0 HETATM 75 H UNK 0 9.090 -0.336 3.750 0.00 0.00 H+0 HETATM 76 H UNK 0 7.961 -2.309 2.130 0.00 0.00 H+0 HETATM 77 H UNK 0 5.093 -1.980 -0.834 0.00 0.00 H+0 HETATM 78 H UNK 0 2.874 -2.330 -2.892 0.00 0.00 H+0 HETATM 79 H UNK 0 3.354 -3.318 -1.423 0.00 0.00 H+0 HETATM 80 H UNK 0 2.606 -1.681 -1.220 0.00 0.00 H+0 HETATM 81 H UNK 0 5.323 -1.758 -3.906 0.00 0.00 H+0 HETATM 82 H UNK 0 6.590 -1.764 -2.634 0.00 0.00 H+0 HETATM 83 H UNK 0 6.492 -3.901 -3.563 0.00 0.00 H+0 HETATM 84 H UNK 0 4.651 -3.984 -3.403 0.00 0.00 H+0 HETATM 85 H UNK 0 5.758 -4.078 -1.938 0.00 0.00 H+0 HETATM 86 H UNK 0 2.016 2.570 1.894 0.00 0.00 H+0 HETATM 87 H UNK 0 1.179 1.823 3.910 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.090 1.615 2.574 0.00 0.00 H+0 HETATM 89 H UNK 0 0.853 0.186 3.288 0.00 0.00 H+0 HETATM 90 H UNK 0 3.184 1.701 3.681 0.00 0.00 H+0 HETATM 91 H UNK 0 3.208 0.037 3.159 0.00 0.00 H+0 HETATM 92 H UNK 0 4.446 2.067 1.216 0.00 0.00 H+0 HETATM 93 H UNK 0 5.189 1.876 2.885 0.00 0.00 H+0 HETATM 94 H UNK 0 5.136 0.499 1.800 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.663 3.242 -1.732 0.00 0.00 H+0 HETATM 96 H UNK 0 0.358 3.090 -1.746 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.443 3.673 -0.264 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.754 4.492 -1.837 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.510 1.365 -2.888 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.420 2.655 -3.689 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.595 0.903 -4.452 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.586 1.352 -3.053 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.461 -0.118 -3.020 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.655 -1.361 -0.620 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.961 -2.349 1.961 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.406 -2.738 1.179 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.644 -1.075 1.770 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.468 -2.148 -1.859 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.769 -3.455 -0.893 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.988 -3.886 -0.616 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.886 -2.781 0.760 0.00 0.00 H+0 HETATM 112 H UNK 0 -7.529 -2.228 -0.892 0.00 0.00 H+0 CONECT 1 2 51 52 53 CONECT 2 1 3 54 55 CONECT 3 2 4 5 56 CONECT 4 3 57 58 59 CONECT 5 3 6 7 60 CONECT 6 5 61 CONECT 7 5 8 9 CONECT 8 7 CONECT 9 7 10 CONECT 10 9 11 47 62 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 CONECT 14 13 15 43 63 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 19 39 64 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 23 35 65 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 27 66 67 CONECT 27 26 28 29 68 CONECT 28 27 69 CONECT 29 27 30 31 70 CONECT 30 29 71 CONECT 31 29 32 33 72 CONECT 32 31 73 CONECT 33 31 34 74 75 CONECT 34 33 76 CONECT 35 22 36 37 77 CONECT 36 35 78 79 80 CONECT 37 35 38 81 82 CONECT 38 37 83 84 85 CONECT 39 18 40 41 86 CONECT 40 39 87 88 89 CONECT 41 39 42 90 91 CONECT 42 41 92 93 94 CONECT 43 14 44 45 95 CONECT 44 43 96 97 98 CONECT 45 43 46 99 100 CONECT 46 45 101 102 103 CONECT 47 10 48 49 104 CONECT 48 47 105 106 107 CONECT 49 47 50 108 109 CONECT 50 49 110 111 112 CONECT 51 1 CONECT 52 1 CONECT 53 1 CONECT 54 2 CONECT 55 2 CONECT 56 3 CONECT 57 4 CONECT 58 4 CONECT 59 4 CONECT 60 5 CONECT 61 6 CONECT 62 10 CONECT 63 14 CONECT 64 18 CONECT 65 22 CONECT 66 26 CONECT 67 26 CONECT 68 27 CONECT 69 28 CONECT 70 29 CONECT 71 30 CONECT 72 31 CONECT 73 32 CONECT 74 33 CONECT 75 33 CONECT 76 34 CONECT 77 35 CONECT 78 36 CONECT 79 36 CONECT 80 36 CONECT 81 37 CONECT 82 37 CONECT 83 38 CONECT 84 38 CONECT 85 38 CONECT 86 39 CONECT 87 40 CONECT 88 40 CONECT 89 40 CONECT 90 41 CONECT 91 41 CONECT 92 42 CONECT 93 42 CONECT 94 42 CONECT 95 43 CONECT 96 44 CONECT 97 44 CONECT 98 44 CONECT 99 45 CONECT 100 45 CONECT 101 46 CONECT 102 46 CONECT 103 46 CONECT 104 47 CONECT 105 48 CONECT 106 48 CONECT 107 48 CONECT 108 49 CONECT 109 49 CONECT 110 50 CONECT 111 50 CONECT 112 50 MASTER 0 0 0 0 0 0 0 0 112 0 222 0 END SMILES for NP0016319 (Hormonemate A)[H]OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])OC(=O)[C@]([H])(OC(=O)[C@]([H])(OC(=O)[C@]([H])(OC(=O)[C@]([H])(OC(=O)[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0016319 (Hormonemate A)InChI=1S/C35H62O15/c1-11-18(6)25(39)31(41)47-28(20(8)13-3)33(43)49-30(22(10)15-5)35(45)50-29(21(9)14-4)34(44)48-27(19(7)12-2)32(42)46-17-24(38)26(40)23(37)16-36/h18-30,36-40H,11-17H2,1-10H3/t18-,19-,20-,21-,22-,23+,24+,25+,26-,27+,28+,29+,30+/m0/s1 3D Structure for NP0016319 (Hormonemate A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C35H62O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 722.8660 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 722.40887 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3S,4R)-2,3,4,5-tetrahydroxypentyl (2R,3S)-2-{[(2R,3S)-2-{[(2R,3S)-2-{[(2R,3S)-2-{[(2R,3S)-2-hydroxy-3-methylpentanoyl]oxy}-3-methylpentanoyl]oxy}-3-methylpentanoyl]oxy}-3-methylpentanoyl]oxy}-3-methylpentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3S,4R)-2,3,4,5-tetrahydroxypentyl (2R,3S)-2-{[(2R,3S)-2-{[(2R,3S)-2-{[(2R,3S)-2-{[(2R,3S)-2-hydroxy-3-methylpentanoyl]oxy}-3-methylpentanoyl]oxy}-3-methylpentanoyl]oxy}-3-methylpentanoyl]oxy}-3-methylpentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](C)[C@@H](O)C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@H]([C@@H](C)CC)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)CO | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H62O15/c1-11-18(6)25(39)31(41)47-28(20(8)13-3)33(43)49-30(22(10)15-5)35(45)50-29(21(9)14-4)34(44)48-27(19(7)12-2)32(42)46-17-24(38)26(40)23(37)16-36/h18-30,36-40H,11-17H2,1-10H3/t18-,19-,20-,21-,22-,23+,24+,25+,26-,27+,28+,29+,30+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CBQBRADTZCDORL-XCFZNXEZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA022222 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 76803320 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 132576276 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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