Showing NP-Card for breynceanothanolic acid (NP0035943)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 19:14:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:07:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0035943 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | breynceanothanolic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Breynceanothanolic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. breynceanothanolic acid is found in Breynia fruticosa. breynceanothanolic acid was first documented in 2011 (PMID: 21428418). Based on a literature review very few articles have been published on breynceanothanolic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0035943 (breynceanothanolic acid)Mrv1652306202121143D 74 80 0 0 0 0 999 V2000 0.1090 -2.1613 5.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 -2.7082 4.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2237 -2.8065 4.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0876 -3.2600 3.0770 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0155 -4.8046 2.9729 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3452 -5.1227 1.5060 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1794 -3.9036 0.7376 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7020 -4.0532 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5665 -3.3512 1.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0608 -5.1028 -0.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 -3.6959 -0.6488 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0449 -2.3251 -1.2336 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2948 -1.1175 -0.2997 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7789 -0.7482 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 -1.5158 -0.3302 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 0.5995 -0.0584 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 1.2035 0.0004 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1513 1.1674 1.4841 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2544 -0.2305 2.1163 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1686 -1.3779 1.1790 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3033 -2.7649 1.6651 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2767 0.2317 -0.8497 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8024 0.3929 -0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 0.4184 -2.3764 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3500 1.8195 -2.8802 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1755 2.8830 -1.9746 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5789 2.7327 -1.7202 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6877 2.6004 -0.5893 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6195 3.8721 0.2297 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8970 4.1630 1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3865 4.9917 -0.8245 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3305 4.3123 -2.0256 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0418 4.9995 -3.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8504 4.3822 -1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9729 -2.0892 5.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6726 -1.7703 6.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 -3.8330 3.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6328 -2.1579 3.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6817 -2.5022 5.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1448 -3.0120 3.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9521 -5.2477 3.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7592 -5.2508 3.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 -6.0735 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 -5.2168 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0408 -5.0888 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1128 -4.4813 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5235 -3.7736 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6027 -2.2081 -2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0175 -2.3544 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7834 1.8177 2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 1.5572 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2937 -0.3804 2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3507 -0.2473 3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2599 -1.3936 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 -2.7537 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 1.3969 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3507 -0.3210 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 0.2401 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5541 -0.3117 -2.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0704 0.2327 -2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 1.9559 -3.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4365 1.8971 -2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 3.8379 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7678 4.2187 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1151 3.3908 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8136 5.1187 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3519 5.3997 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 5.8282 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4584 4.5230 -4.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 6.0566 -3.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 4.9448 -3.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1892 5.4217 -1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 3.9212 -2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1537 3.8658 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 32 26 1 0 0 0 0 21 7 1 0 0 0 0 19 18 1 0 0 0 0 20 13 1 0 0 0 0 24 22 1 0 0 0 0 17 22 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 21 4 1 0 0 0 0 28 17 1 0 0 0 0 32 33 1 6 0 0 0 20 21 1 0 0 0 0 22 23 1 6 0 0 0 13 12 1 0 0 0 0 7 8 1 6 0 0 0 12 11 1 0 0 0 0 4 2 1 0 0 0 0 11 7 1 0 0 0 0 13 14 1 1 0 0 0 26 28 1 0 0 0 0 17 16 1 1 0 0 0 26 25 1 0 0 0 0 29 30 1 0 0 0 0 25 24 1 0 0 0 0 32 34 1 0 0 0 0 17 18 1 0 0 0 0 28 27 1 6 0 0 0 26 27 1 6 0 0 0 16 14 1 0 0 0 0 22 13 1 0 0 0 0 14 15 2 0 0 0 0 20 19 1 0 0 0 0 2 1 2 3 0 0 0 28 29 1 0 0 0 0 2 3 1 0 0 0 0 29 31 1 0 0 0 0 8 9 2 0 0 0 0 31 32 1 0 0 0 0 8 10 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 20 54 1 6 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 29 63 1 1 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 21 55 1 1 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 4 40 1 1 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 10 45 1 0 0 0 0 M END 3D MOL for NP0035943 (breynceanothanolic acid)RDKit 3D 74 80 0 0 0 0 0 0 0 0999 V2000 0.1090 -2.1613 5.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 -2.7082 4.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2237 -2.8065 4.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0876 -3.2600 3.0770 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0155 -4.8046 2.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -5.1227 1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1794 -3.9036 0.7376 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7020 -4.0532 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5665 -3.3512 1.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0608 -5.1028 -0.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 -3.6959 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0449 -2.3251 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2948 -1.1175 -0.2997 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7789 -0.7482 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 -1.5158 -0.3302 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 0.5995 -0.0584 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 1.2035 0.0004 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1513 1.1674 1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2544 -0.2305 2.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1686 -1.3779 1.1790 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3033 -2.7649 1.6651 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2767 0.2317 -0.8497 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8024 0.3929 -0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 0.4184 -2.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 1.8195 -2.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1755 2.8830 -1.9746 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5789 2.7327 -1.7202 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6877 2.6004 -0.5893 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6195 3.8721 0.2297 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8970 4.1630 1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3865 4.9917 -0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3305 4.3123 -2.0256 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0418 4.9995 -3.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8504 4.3822 -1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9729 -2.0892 5.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6726 -1.7703 6.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 -3.8330 3.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6328 -2.1579 3.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6817 -2.5022 5.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1448 -3.0120 3.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9521 -5.2477 3.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7592 -5.2508 3.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 -6.0735 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 -5.2168 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0408 -5.0888 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1128 -4.4813 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5235 -3.7736 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6027 -2.2081 -2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0175 -2.3544 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7834 1.8177 2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 1.5572 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2937 -0.3804 2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3507 -0.2473 3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2599 -1.3936 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 -2.7537 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 1.3969 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3507 -0.3210 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 0.2401 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5541 -0.3117 -2.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0704 0.2327 -2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 1.9559 -3.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4365 1.8971 -2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 3.8379 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7678 4.2187 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1151 3.3908 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8136 5.1187 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3519 5.3997 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 5.8282 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4584 4.5230 -4.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 6.0566 -3.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 4.9448 -3.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1892 5.4217 -1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 3.9212 -2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1537 3.8658 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 32 26 1 0 21 7 1 0 19 18 1 0 20 13 1 0 24 22 1 0 17 22 1 0 7 6 1 0 6 5 1 0 5 4 1 0 21 4 1 0 28 17 1 0 32 33 1 6 20 21 1 0 22 23 1 6 13 12 1 0 7 8 1 6 12 11 1 0 4 2 1 0 11 7 1 0 13 14 1 1 26 28 1 0 17 16 1 1 26 25 1 0 29 30 1 0 25 24 1 0 32 34 1 0 17 18 1 0 28 27 1 6 26 27 1 6 16 14 1 0 22 13 1 0 14 15 2 0 20 19 1 0 2 1 2 3 28 29 1 0 2 3 1 0 29 31 1 0 8 9 2 0 31 32 1 0 8 10 1 0 25 61 1 0 25 62 1 0 24 59 1 0 24 60 1 0 19 52 1 0 19 53 1 0 18 50 1 0 18 51 1 0 20 54 1 6 12 48 1 0 12 49 1 0 11 46 1 0 11 47 1 0 29 63 1 1 31 67 1 0 31 68 1 0 21 55 1 1 6 43 1 0 6 44 1 0 5 41 1 0 5 42 1 0 4 40 1 1 33 69 1 0 33 70 1 0 33 71 1 0 23 56 1 0 23 57 1 0 23 58 1 0 30 64 1 0 30 65 1 0 30 66 1 0 34 72 1 0 34 73 1 0 34 74 1 0 1 35 1 0 1 36 1 0 3 37 1 0 3 38 1 0 3 39 1 0 10 45 1 0 M END 3D SDF for NP0035943 (breynceanothanolic acid)Mrv1652306202121143D 74 80 0 0 0 0 999 V2000 0.1090 -2.1613 5.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 -2.7082 4.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2237 -2.8065 4.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0876 -3.2600 3.0770 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0155 -4.8046 2.9729 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3452 -5.1227 1.5060 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1794 -3.9036 0.7376 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7020 -4.0532 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5665 -3.3512 1.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0608 -5.1028 -0.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 -3.6959 -0.6488 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0449 -2.3251 -1.2336 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2948 -1.1175 -0.2997 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7789 -0.7482 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 -1.5158 -0.3302 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 0.5995 -0.0584 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 1.2035 0.0004 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1513 1.1674 1.4841 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2544 -0.2305 2.1163 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1686 -1.3779 1.1790 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3033 -2.7649 1.6651 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2767 0.2317 -0.8497 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8024 0.3929 -0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 0.4184 -2.3764 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3500 1.8195 -2.8802 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1755 2.8830 -1.9746 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5789 2.7327 -1.7202 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6877 2.6004 -0.5893 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6195 3.8721 0.2297 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8970 4.1630 1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3865 4.9917 -0.8245 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3305 4.3123 -2.0256 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0418 4.9995 -3.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8504 4.3822 -1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9729 -2.0892 5.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6726 -1.7703 6.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 -3.8330 3.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6328 -2.1579 3.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6817 -2.5022 5.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1448 -3.0120 3.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9521 -5.2477 3.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7592 -5.2508 3.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 -6.0735 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 -5.2168 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0408 -5.0888 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1128 -4.4813 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5235 -3.7736 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6027 -2.2081 -2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0175 -2.3544 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7834 1.8177 2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 1.5572 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2937 -0.3804 2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3507 -0.2473 3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2599 -1.3936 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 -2.7537 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 1.3969 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3507 -0.3210 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 0.2401 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5541 -0.3117 -2.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0704 0.2327 -2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 1.9559 -3.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4365 1.8971 -2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 3.8379 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7678 4.2187 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1151 3.3908 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8136 5.1187 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3519 5.3997 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 5.8282 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4584 4.5230 -4.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 6.0566 -3.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 4.9448 -3.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1892 5.4217 -1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 3.9212 -2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1537 3.8658 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 32 26 1 0 0 0 0 21 7 1 0 0 0 0 19 18 1 0 0 0 0 20 13 1 0 0 0 0 24 22 1 0 0 0 0 17 22 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 21 4 1 0 0 0 0 28 17 1 0 0 0 0 32 33 1 6 0 0 0 20 21 1 0 0 0 0 22 23 1 6 0 0 0 13 12 1 0 0 0 0 7 8 1 6 0 0 0 12 11 1 0 0 0 0 4 2 1 0 0 0 0 11 7 1 0 0 0 0 13 14 1 1 0 0 0 26 28 1 0 0 0 0 17 16 1 1 0 0 0 26 25 1 0 0 0 0 29 30 1 0 0 0 0 25 24 1 0 0 0 0 32 34 1 0 0 0 0 17 18 1 0 0 0 0 28 27 1 6 0 0 0 26 27 1 6 0 0 0 16 14 1 0 0 0 0 22 13 1 0 0 0 0 14 15 2 0 0 0 0 20 19 1 0 0 0 0 2 1 2 3 0 0 0 28 29 1 0 0 0 0 2 3 1 0 0 0 0 29 31 1 0 0 0 0 8 9 2 0 0 0 0 31 32 1 0 0 0 0 8 10 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 20 54 1 6 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 29 63 1 1 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 21 55 1 1 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 4 40 1 1 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 10 45 1 0 0 0 0 M END > <DATABASE_ID> NP0035943 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]34OC(=O)[C@]1(C([H])([H])C2([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]12O[C@]41[C@@]([H])(C([H])([H])[H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C29H40O5/c1-16(2)18-7-9-25(21(30)31)12-13-26-19(20(18)25)8-10-28(33-22(26)32)24(26,6)11-14-27-23(4,5)15-17(3)29(27,28)34-27/h17-20H,1,7-15H2,2-6H3,(H,30,31)/t17-,18-,19+,20+,24-,25-,26+,27+,28+,29-/m0/s1 > <INCHI_KEY> SNCMVKNGLNUISS-GCWSBASFSA-N > <FORMULA> C29H40O5 > <MOLECULAR_WEIGHT> 468.634 > <EXACT_MASS> 468.287574388 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 74 > <JCHEM_AVERAGE_POLARIZABILITY> 52.100413726417884 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,4R,5R,6R,9S,12S,13S,16R,19S,20S)-13,17,17,19-tetramethyl-22-oxo-6-(prop-1-en-2-yl)-21,23-dioxaheptacyclo[10.8.2.1^{16,20}.0^{1,13}.0^{4,12}.0^{5,9}.0^{16,20}]tricosane-9-carboxylic acid > <ALOGPS_LOGP> 4.71 > <JCHEM_LOGP> 5.498597569333334 > <ALOGPS_LOGS> -6.19 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.161648562368889 > <JCHEM_PKA_STRONGEST_BASIC> -4.277112456833408 > <JCHEM_POLAR_SURFACE_AREA> 76.13 > <JCHEM_REFRACTIVITY> 125.34269999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.99e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,4R,5R,6R,9S,12S,13S,16R,19S,20S)-13,17,17,19-tetramethyl-22-oxo-6-(prop-1-en-2-yl)-21,23-dioxaheptacyclo[10.8.2.1^{16,20}.0^{1,13}.0^{4,12}.0^{5,9}.0^{16,20}]tricosane-9-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0035943 (breynceanothanolic acid)RDKit 3D 74 80 0 0 0 0 0 0 0 0999 V2000 0.1090 -2.1613 5.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 -2.7082 4.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2237 -2.8065 4.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0876 -3.2600 3.0770 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0155 -4.8046 2.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -5.1227 1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1794 -3.9036 0.7376 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7020 -4.0532 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5665 -3.3512 1.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0608 -5.1028 -0.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 -3.6959 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0449 -2.3251 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2948 -1.1175 -0.2997 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7789 -0.7482 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 -1.5158 -0.3302 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 0.5995 -0.0584 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 1.2035 0.0004 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1513 1.1674 1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2544 -0.2305 2.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1686 -1.3779 1.1790 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3033 -2.7649 1.6651 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2767 0.2317 -0.8497 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8024 0.3929 -0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 0.4184 -2.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 1.8195 -2.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1755 2.8830 -1.9746 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5789 2.7327 -1.7202 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6877 2.6004 -0.5893 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6195 3.8721 0.2297 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8970 4.1630 1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3865 4.9917 -0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3305 4.3123 -2.0256 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0418 4.9995 -3.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8504 4.3822 -1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9729 -2.0892 5.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6726 -1.7703 6.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 -3.8330 3.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6328 -2.1579 3.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6817 -2.5022 5.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1448 -3.0120 3.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9521 -5.2477 3.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7592 -5.2508 3.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 -6.0735 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 -5.2168 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0408 -5.0888 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1128 -4.4813 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5235 -3.7736 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6027 -2.2081 -2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0175 -2.3544 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7834 1.8177 2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 1.5572 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2937 -0.3804 2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3507 -0.2473 3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2599 -1.3936 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 -2.7537 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 1.3969 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3507 -0.3210 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 0.2401 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5541 -0.3117 -2.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0704 0.2327 -2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 1.9559 -3.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4365 1.8971 -2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 3.8379 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7678 4.2187 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1151 3.3908 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8136 5.1187 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3519 5.3997 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 5.8282 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4584 4.5230 -4.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 6.0566 -3.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 4.9448 -3.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1892 5.4217 -1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 3.9212 -2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1537 3.8658 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 32 26 1 0 21 7 1 0 19 18 1 0 20 13 1 0 24 22 1 0 17 22 1 0 7 6 1 0 6 5 1 0 5 4 1 0 21 4 1 0 28 17 1 0 32 33 1 6 20 21 1 0 22 23 1 6 13 12 1 0 7 8 1 6 12 11 1 0 4 2 1 0 11 7 1 0 13 14 1 1 26 28 1 0 17 16 1 1 26 25 1 0 29 30 1 0 25 24 1 0 32 34 1 0 17 18 1 0 28 27 1 6 26 27 1 6 16 14 1 0 22 13 1 0 14 15 2 0 20 19 1 0 2 1 2 3 28 29 1 0 2 3 1 0 29 31 1 0 8 9 2 0 31 32 1 0 8 10 1 0 25 61 1 0 25 62 1 0 24 59 1 0 24 60 1 0 19 52 1 0 19 53 1 0 18 50 1 0 18 51 1 0 20 54 1 6 12 48 1 0 12 49 1 0 11 46 1 0 11 47 1 0 29 63 1 1 31 67 1 0 31 68 1 0 21 55 1 1 6 43 1 0 6 44 1 0 5 41 1 0 5 42 1 0 4 40 1 1 33 69 1 0 33 70 1 0 33 71 1 0 23 56 1 0 23 57 1 0 23 58 1 0 30 64 1 0 30 65 1 0 30 66 1 0 34 72 1 0 34 73 1 0 34 74 1 0 1 35 1 0 1 36 1 0 3 37 1 0 3 38 1 0 3 39 1 0 10 45 1 0 M END PDB for NP0035943 (breynceanothanolic acid)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 0.109 -2.161 5.305 0.00 0.00 C+0 HETATM 2 C UNK 0 0.721 -2.708 4.240 0.00 0.00 C+0 HETATM 3 C UNK 0 2.224 -2.807 4.191 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.088 -3.260 3.077 0.00 0.00 C+0 HETATM 5 C UNK 0 0.016 -4.805 2.973 0.00 0.00 C+0 HETATM 6 C UNK 0 0.345 -5.123 1.506 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.179 -3.904 0.738 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.702 -4.053 0.602 0.00 0.00 C+0 HETATM 9 O UNK 0 -2.567 -3.351 1.098 0.00 0.00 O+0 HETATM 10 O UNK 0 -2.061 -5.103 -0.165 0.00 0.00 O+0 HETATM 11 C UNK 0 0.431 -3.696 -0.649 0.00 0.00 C+0 HETATM 12 C UNK 0 0.045 -2.325 -1.234 0.00 0.00 C+0 HETATM 13 C UNK 0 0.295 -1.117 -0.300 0.00 0.00 C+0 HETATM 14 C UNK 0 1.779 -0.748 -0.254 0.00 0.00 C+0 HETATM 15 O UNK 0 2.724 -1.516 -0.330 0.00 0.00 O+0 HETATM 16 O UNK 0 1.904 0.600 -0.058 0.00 0.00 O+0 HETATM 17 C UNK 0 0.592 1.204 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 0.151 1.167 1.484 0.00 0.00 C+0 HETATM 19 C UNK 0 0.254 -0.231 2.116 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.169 -1.378 1.179 0.00 0.00 C+0 HETATM 21 C UNK 0 0.303 -2.765 1.665 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.277 0.232 -0.850 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.802 0.393 -0.651 0.00 0.00 C+0 HETATM 24 C UNK 0 0.012 0.418 -2.376 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.350 1.819 -2.880 0.00 0.00 C+0 HETATM 26 C UNK 0 0.176 2.883 -1.975 0.00 0.00 C+0 HETATM 27 O UNK 0 1.579 2.733 -1.720 0.00 0.00 O+0 HETATM 28 C UNK 0 0.688 2.600 -0.589 0.00 0.00 C+0 HETATM 29 C UNK 0 0.620 3.872 0.230 0.00 0.00 C+0 HETATM 30 C UNK 0 1.897 4.163 1.012 0.00 0.00 C+0 HETATM 31 C UNK 0 0.387 4.992 -0.825 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.331 4.312 -2.026 0.00 0.00 C+0 HETATM 33 C UNK 0 0.042 5.000 -3.341 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.850 4.382 -1.813 0.00 0.00 C+0 HETATM 35 H UNK 0 -0.973 -2.089 5.367 0.00 0.00 H+0 HETATM 36 H UNK 0 0.673 -1.770 6.147 0.00 0.00 H+0 HETATM 37 H UNK 0 2.545 -3.833 3.993 0.00 0.00 H+0 HETATM 38 H UNK 0 2.633 -2.158 3.411 0.00 0.00 H+0 HETATM 39 H UNK 0 2.682 -2.502 5.139 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.145 -3.012 3.244 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.952 -5.248 3.240 0.00 0.00 H+0 HETATM 42 H UNK 0 0.759 -5.251 3.641 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.101 -6.074 1.198 0.00 0.00 H+0 HETATM 44 H UNK 0 1.432 -5.217 1.390 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.041 -5.089 -0.151 0.00 0.00 H+0 HETATM 46 H UNK 0 0.113 -4.481 -1.345 0.00 0.00 H+0 HETATM 47 H UNK 0 1.524 -3.774 -0.594 0.00 0.00 H+0 HETATM 48 H UNK 0 0.603 -2.208 -2.171 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.018 -2.354 -1.505 0.00 0.00 H+0 HETATM 50 H UNK 0 0.783 1.818 2.094 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.867 1.557 1.595 0.00 0.00 H+0 HETATM 52 H UNK 0 1.294 -0.380 2.434 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.351 -0.247 3.030 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.260 -1.394 1.198 0.00 0.00 H+0 HETATM 55 H UNK 0 1.402 -2.754 1.620 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.142 1.397 -0.919 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.351 -0.321 -1.276 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.142 0.240 0.375 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.554 -0.312 -2.968 0.00 0.00 H+0 HETATM 60 H UNK 0 1.070 0.233 -2.596 0.00 0.00 H+0 HETATM 61 H UNK 0 0.061 1.956 -3.888 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.437 1.897 -2.983 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.242 3.838 0.905 0.00 0.00 H+0 HETATM 64 H UNK 0 2.768 4.219 0.349 0.00 0.00 H+0 HETATM 65 H UNK 0 2.115 3.391 1.752 0.00 0.00 H+0 HETATM 66 H UNK 0 1.814 5.119 1.540 0.00 0.00 H+0 HETATM 67 H UNK 0 1.352 5.400 -1.154 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.182 5.828 -0.402 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.458 4.523 -4.191 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.245 6.057 -3.330 0.00 0.00 H+0 HETATM 71 H UNK 0 1.120 4.945 -3.529 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.189 5.422 -1.739 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.394 3.921 -2.645 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.154 3.866 -0.896 0.00 0.00 H+0 CONECT 1 2 35 36 CONECT 2 4 1 3 CONECT 3 2 37 38 39 CONECT 4 5 21 2 40 CONECT 5 6 4 41 42 CONECT 6 7 5 43 44 CONECT 7 21 6 8 11 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 45 CONECT 11 12 7 46 47 CONECT 12 13 11 48 49 CONECT 13 20 12 14 22 CONECT 14 13 16 15 CONECT 15 14 CONECT 16 17 14 CONECT 17 22 28 16 18 CONECT 18 19 17 50 51 CONECT 19 18 20 52 53 CONECT 20 13 21 19 54 CONECT 21 7 4 20 55 CONECT 22 24 17 23 13 CONECT 23 22 56 57 58 CONECT 24 22 25 59 60 CONECT 25 26 24 61 62 CONECT 26 32 28 25 27 CONECT 27 28 26 CONECT 28 17 26 27 29 CONECT 29 30 28 31 63 CONECT 30 29 64 65 66 CONECT 31 29 32 67 68 CONECT 32 26 33 34 31 CONECT 33 32 69 70 71 CONECT 34 32 72 73 74 CONECT 35 1 CONECT 36 1 CONECT 37 3 CONECT 38 3 CONECT 39 3 CONECT 40 4 CONECT 41 5 CONECT 42 5 CONECT 43 6 CONECT 44 6 CONECT 45 10 CONECT 46 11 CONECT 47 11 CONECT 48 12 CONECT 49 12 CONECT 50 18 CONECT 51 18 CONECT 52 19 CONECT 53 19 CONECT 54 20 CONECT 55 21 CONECT 56 23 CONECT 57 23 CONECT 58 23 CONECT 59 24 CONECT 60 24 CONECT 61 25 CONECT 62 25 CONECT 63 29 CONECT 64 30 CONECT 65 30 CONECT 66 30 CONECT 67 31 CONECT 68 31 CONECT 69 33 CONECT 70 33 CONECT 71 33 CONECT 72 34 CONECT 73 34 CONECT 74 34 MASTER 0 0 0 0 0 0 0 0 74 0 160 0 END SMILES for NP0035943 (breynceanothanolic acid)[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]34OC(=O)[C@]1(C([H])([H])C2([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]12O[C@]41[C@@]([H])(C([H])([H])[H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H] INCHI for NP0035943 (breynceanothanolic acid)InChI=1S/C29H40O5/c1-16(2)18-7-9-25(21(30)31)12-13-26-19(20(18)25)8-10-28(33-22(26)32)24(26,6)11-14-27-23(4,5)15-17(3)29(27,28)34-27/h17-20H,1,7-15H2,2-6H3,(H,30,31)/t17-,18-,19+,20+,24-,25-,26+,27+,28+,29-/m0/s1 3D Structure for NP0035943 (breynceanothanolic acid) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C29H40O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 468.6340 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 468.28757 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,4R,5R,6R,9S,12S,13S,16R,19S,20S)-13,17,17,19-tetramethyl-22-oxo-6-(prop-1-en-2-yl)-21,23-dioxaheptacyclo[10.8.2.1^{16,20}.0^{1,13}.0^{4,12}.0^{5,9}.0^{16,20}]tricosane-9-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,4R,5R,6R,9S,12S,13S,16R,19S,20S)-13,17,17,19-tetramethyl-22-oxo-6-(prop-1-en-2-yl)-21,23-dioxaheptacyclo[10.8.2.1^{16,20}.0^{1,13}.0^{4,12}.0^{5,9}.0^{16,20}]tricosane-9-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]34OC(=O)[C@]1(C([H])([H])C2([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]12O[C@]41[C@@]([H])(C([H])([H])[H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H40O5/c1-16(2)18-7-9-25(21(30)31)12-13-26-19(20(18)25)8-10-28(33-22(26)32)24(26,6)11-14-27-23(4,5)15-17(3)29(27,28)34-27/h17-20H,1,7-15H2,2-6H3,(H,30,31)/t17-,18-,19+,20+,24-,25-,26+,27+,28+,29-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SNCMVKNGLNUISS-GCWSBASFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Experimental Properties |
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Predicted Properties |
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Chemspider ID | 26343469 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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