Showing NP-Card for 11-oxo-colossolactone VIII (NP0019517)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 05:00:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:31:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0019517 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 11-oxo-colossolactone VIII | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 11-oxo-colossolactone VIII is found in Tomophagus sp. Based on a literature review very few articles have been published on 11-oxo-colossolactone VIII. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0019517 (11-oxo-colossolactone VIII)Mrv1652307042107483D 80 84 0 0 0 0 999 V2000 -0.2537 1.3657 -5.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0765 1.7310 -3.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 2.9388 -3.2837 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5022 0.8094 -2.6942 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 1.1459 -1.3841 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3202 0.9363 -1.1497 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3556 -0.0656 0.0040 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6565 -0.7430 0.1297 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1194 -1.5651 -1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 -1.4253 1.4240 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2289 -2.0126 1.3442 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2638 -1.0660 1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3607 -1.2808 0.7096 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1256 0.2298 1.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2082 1.2542 1.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 0.5052 2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9324 -0.5155 2.6133 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2085 -1.3331 3.7364 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1245 -0.8352 -0.2678 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0651 -1.4637 -1.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 -1.8601 0.6943 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6913 -2.2995 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0515 -3.5012 0.2489 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6366 -1.2638 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2393 -0.0396 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1049 0.9788 -1.1525 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3686 1.3281 -0.5171 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0883 0.4482 0.4044 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0919 -0.9963 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0095 -1.7476 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1669 -2.0146 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4308 -1.7663 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0540 -0.4794 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2078 -0.4816 -1.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4262 0.7507 -0.2636 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4567 1.0316 0.7044 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8888 0.4714 2.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2745 2.5215 0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1478 0.3413 -0.3069 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2307 1.1806 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3253 0.4412 -5.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3248 1.1158 -5.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 2.2045 -5.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5861 2.2362 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8435 0.6083 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7613 1.9026 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 0.5406 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 0.1311 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1564 -0.9707 -1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 -2.5184 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1755 -1.8553 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2566 -2.2701 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9553 1.9717 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2661 1.8305 2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 0.7823 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8691 1.4815 3.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9342 -0.0711 2.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9534 -1.9516 3.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7908 -1.0907 -2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 -1.3868 -2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 -2.5837 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3094 -2.8009 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 -1.6239 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 0.7361 -2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4606 1.9093 -1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 2.3560 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0987 1.5890 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5597 0.5669 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1638 -2.8318 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8591 -3.0244 0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1199 -2.6232 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2708 -0.4230 2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7753 1.1973 2.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9808 0.2060 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2129 2.9091 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4527 2.6801 1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1560 3.0832 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8901 2.0701 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4153 0.6211 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 1.6426 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 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 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 7 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 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 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 25 39 1 0 0 0 0 39 40 1 1 0 0 0 39 5 1 0 0 0 0 17 10 1 0 0 0 0 39 19 1 0 0 0 0 30 24 1 0 0 0 0 36 28 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 5 44 1 1 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 47 1 1 0 0 0 8 48 1 1 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 10 52 1 1 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 1 0 0 0 18 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 1 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 M END 3D MOL for NP0019517 (11-oxo-colossolactone VIII)RDKit 3D 80 84 0 0 0 0 0 0 0 0999 V2000 -0.2537 1.3657 -5.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0765 1.7310 -3.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 2.9388 -3.2837 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5022 0.8094 -2.6942 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 1.1459 -1.3841 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3202 0.9363 -1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 -0.0656 0.0040 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6565 -0.7430 0.1297 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1194 -1.5651 -1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 -1.4253 1.4240 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2289 -2.0126 1.3442 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2638 -1.0660 1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3607 -1.2808 0.7096 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1256 0.2298 1.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2082 1.2542 1.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 0.5052 2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9324 -0.5155 2.6133 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2085 -1.3331 3.7364 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1245 -0.8352 -0.2678 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0651 -1.4637 -1.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 -1.8601 0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6913 -2.2995 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0515 -3.5012 0.2489 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6366 -1.2638 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2393 -0.0396 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1049 0.9788 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3686 1.3281 -0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0883 0.4482 0.4044 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0919 -0.9963 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0095 -1.7476 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1669 -2.0146 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4308 -1.7663 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0540 -0.4794 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2078 -0.4816 -1.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4262 0.7507 -0.2636 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4567 1.0316 0.7044 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8888 0.4714 2.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2745 2.5215 0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1478 0.3413 -0.3069 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2307 1.1806 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3253 0.4412 -5.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3248 1.1158 -5.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 2.2045 -5.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5861 2.2362 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8435 0.6083 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7613 1.9026 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 0.5406 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 0.1311 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1564 -0.9707 -1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 -2.5184 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1755 -1.8553 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2566 -2.2701 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9553 1.9717 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2661 1.8305 2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 0.7823 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8691 1.4815 3.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9342 -0.0711 2.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9534 -1.9516 3.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7908 -1.0907 -2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 -1.3868 -2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 -2.5837 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3094 -2.8009 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 -1.6239 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 0.7361 -2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4606 1.9093 -1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 2.3560 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0987 1.5890 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5597 0.5669 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1638 -2.8318 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8591 -3.0244 0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1199 -2.6232 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2708 -0.4230 2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7753 1.1973 2.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9808 0.2060 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2129 2.9091 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4527 2.6801 1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1560 3.0832 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8901 2.0701 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4153 0.6211 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 1.6426 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 1 0 7 19 1 0 19 20 1 6 19 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 1 36 38 1 0 25 39 1 0 39 40 1 1 39 5 1 0 17 10 1 0 39 19 1 0 30 24 1 0 36 28 1 0 1 41 1 0 1 42 1 0 1 43 1 0 5 44 1 1 6 45 1 0 6 46 1 0 7 47 1 1 8 48 1 1 9 49 1 0 9 50 1 0 9 51 1 0 10 52 1 1 15 53 1 0 15 54 1 0 15 55 1 0 16 56 1 0 17 57 1 1 18 58 1 0 20 59 1 0 20 60 1 0 20 61 1 0 21 62 1 0 21 63 1 0 26 64 1 0 26 65 1 0 27 66 1 0 27 67 1 0 28 68 1 1 30 69 1 0 31 70 1 0 32 71 1 0 37 72 1 0 37 73 1 0 37 74 1 0 38 75 1 0 38 76 1 0 38 77 1 0 40 78 1 0 40 79 1 0 40 80 1 0 M END 3D SDF for NP0019517 (11-oxo-colossolactone VIII)Mrv1652307042107483D 80 84 0 0 0 0 999 V2000 -0.2537 1.3657 -5.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0765 1.7310 -3.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 2.9388 -3.2837 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5022 0.8094 -2.6942 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 1.1459 -1.3841 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3202 0.9363 -1.1497 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3556 -0.0656 0.0040 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6565 -0.7430 0.1297 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1194 -1.5651 -1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 -1.4253 1.4240 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2289 -2.0126 1.3442 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2638 -1.0660 1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3607 -1.2808 0.7096 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1256 0.2298 1.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2082 1.2542 1.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 0.5052 2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9324 -0.5155 2.6133 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2085 -1.3331 3.7364 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1245 -0.8352 -0.2678 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0651 -1.4637 -1.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 -1.8601 0.6943 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6913 -2.2995 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0515 -3.5012 0.2489 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6366 -1.2638 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2393 -0.0396 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1049 0.9788 -1.1525 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3686 1.3281 -0.5171 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0883 0.4482 0.4044 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0919 -0.9963 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0095 -1.7476 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1669 -2.0146 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4308 -1.7663 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0540 -0.4794 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2078 -0.4816 -1.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4262 0.7507 -0.2636 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4567 1.0316 0.7044 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8888 0.4714 2.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2745 2.5215 0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1478 0.3413 -0.3069 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2307 1.1806 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3253 0.4412 -5.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3248 1.1158 -5.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 2.2045 -5.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5861 2.2362 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8435 0.6083 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7613 1.9026 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 0.5406 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 0.1311 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1564 -0.9707 -1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 -2.5184 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1755 -1.8553 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2566 -2.2701 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9553 1.9717 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2661 1.8305 2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 0.7823 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8691 1.4815 3.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9342 -0.0711 2.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9534 -1.9516 3.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7908 -1.0907 -2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 -1.3868 -2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 -2.5837 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3094 -2.8009 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 -1.6239 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 0.7361 -2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4606 1.9093 -1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 2.3560 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0987 1.5890 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5597 0.5669 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1638 -2.8318 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8591 -3.0244 0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1199 -2.6232 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2708 -0.4230 2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7753 1.1973 2.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9808 0.2060 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2129 2.9091 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4527 2.6801 1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1560 3.0832 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8901 2.0701 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4153 0.6211 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 1.6426 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 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 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 7 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 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 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 25 39 1 0 0 0 0 39 40 1 1 0 0 0 39 5 1 0 0 0 0 17 10 1 0 0 0 0 39 19 1 0 0 0 0 30 24 1 0 0 0 0 36 28 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 5 44 1 1 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 47 1 1 0 0 0 8 48 1 1 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 10 52 1 1 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 1 0 0 0 18 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 1 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 M END > <DATABASE_ID> NP0019517 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])=C(C(=O)O[C@]1([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2(C3=C(C([H])=C4C([H])=C([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C3([H])[H])C(=O)C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C32H40O8/c1-16-12-24(34)28(39-29(16)37)17(2)23-14-26(38-18(3)33)32(7)22-10-9-21-19(8-11-27(36)40-30(21,4)5)13-20(22)25(35)15-31(23,32)6/h8,11-13,17,21,23-24,26,28,34H,9-10,14-15H2,1-7H3/t17-,21+,23+,24-,26+,28+,31+,32+/m0/s1 > <INCHI_KEY> BGPVGGPEMWSNKY-WVMGMMBTSA-N > <FORMULA> C32H40O8 > <MOLECULAR_WEIGHT> 552.664 > <EXACT_MASS> 552.272318248 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 80 > <JCHEM_AVERAGE_POLARIZABILITY> 59.878633326881555 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (9R,13R,14R,16R,17R)-16-[(1S)-1-[(2R,3S)-3-hydroxy-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-8,8,13,17-tetramethyl-6,19-dioxo-7-oxatetracyclo[10.7.0.0^{3,9}.0^{13,17}]nonadeca-1(12),2,4-trien-14-yl acetate > <ALOGPS_LOGP> 3.67 > <JCHEM_LOGP> 3.8716654220000004 > <ALOGPS_LOGS> -5.22 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.719411463821583 > <JCHEM_PKA_STRONGEST_BASIC> -3.3589294257244386 > <JCHEM_POLAR_SURFACE_AREA> 116.2 > <JCHEM_REFRACTIVITY> 149.34400000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.31e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (9R,13R,14R,16R,17R)-16-[(1S)-1-[(2R,3S)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-6,19-dioxo-7-oxatetracyclo[10.7.0.0^{3,9}.0^{13,17}]nonadeca-1(12),2,4-trien-14-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0019517 (11-oxo-colossolactone VIII)RDKit 3D 80 84 0 0 0 0 0 0 0 0999 V2000 -0.2537 1.3657 -5.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0765 1.7310 -3.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 2.9388 -3.2837 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5022 0.8094 -2.6942 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 1.1459 -1.3841 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3202 0.9363 -1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 -0.0656 0.0040 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6565 -0.7430 0.1297 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1194 -1.5651 -1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 -1.4253 1.4240 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2289 -2.0126 1.3442 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2638 -1.0660 1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3607 -1.2808 0.7096 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1256 0.2298 1.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2082 1.2542 1.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 0.5052 2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9324 -0.5155 2.6133 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2085 -1.3331 3.7364 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1245 -0.8352 -0.2678 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0651 -1.4637 -1.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 -1.8601 0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6913 -2.2995 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0515 -3.5012 0.2489 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6366 -1.2638 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2393 -0.0396 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1049 0.9788 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3686 1.3281 -0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0883 0.4482 0.4044 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0919 -0.9963 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0095 -1.7476 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1669 -2.0146 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4308 -1.7663 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0540 -0.4794 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2078 -0.4816 -1.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4262 0.7507 -0.2636 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4567 1.0316 0.7044 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8888 0.4714 2.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2745 2.5215 0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1478 0.3413 -0.3069 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2307 1.1806 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3253 0.4412 -5.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3248 1.1158 -5.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 2.2045 -5.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5861 2.2362 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8435 0.6083 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7613 1.9026 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 0.5406 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 0.1311 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1564 -0.9707 -1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 -2.5184 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1755 -1.8553 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2566 -2.2701 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9553 1.9717 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2661 1.8305 2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 0.7823 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8691 1.4815 3.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9342 -0.0711 2.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9534 -1.9516 3.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7908 -1.0907 -2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 -1.3868 -2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 -2.5837 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3094 -2.8009 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 -1.6239 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 0.7361 -2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4606 1.9093 -1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 2.3560 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0987 1.5890 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5597 0.5669 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1638 -2.8318 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8591 -3.0244 0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1199 -2.6232 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2708 -0.4230 2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7753 1.1973 2.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9808 0.2060 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2129 2.9091 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4527 2.6801 1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1560 3.0832 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8901 2.0701 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4153 0.6211 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 1.6426 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 1 0 7 19 1 0 19 20 1 6 19 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 1 36 38 1 0 25 39 1 0 39 40 1 1 39 5 1 0 17 10 1 0 39 19 1 0 30 24 1 0 36 28 1 0 1 41 1 0 1 42 1 0 1 43 1 0 5 44 1 1 6 45 1 0 6 46 1 0 7 47 1 1 8 48 1 1 9 49 1 0 9 50 1 0 9 51 1 0 10 52 1 1 15 53 1 0 15 54 1 0 15 55 1 0 16 56 1 0 17 57 1 1 18 58 1 0 20 59 1 0 20 60 1 0 20 61 1 0 21 62 1 0 21 63 1 0 26 64 1 0 26 65 1 0 27 66 1 0 27 67 1 0 28 68 1 1 30 69 1 0 31 70 1 0 32 71 1 0 37 72 1 0 37 73 1 0 37 74 1 0 38 75 1 0 38 76 1 0 38 77 1 0 40 78 1 0 40 79 1 0 40 80 1 0 M END PDB for NP0019517 (11-oxo-colossolactone VIII)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 -0.254 1.366 -5.017 0.00 0.00 C+0 HETATM 2 C UNK 0 0.077 1.731 -3.605 0.00 0.00 C+0 HETATM 3 O UNK 0 -0.055 2.939 -3.284 0.00 0.00 O+0 HETATM 4 O UNK 0 0.502 0.809 -2.694 0.00 0.00 O+0 HETATM 5 C UNK 0 0.806 1.146 -1.384 0.00 0.00 C+0 HETATM 6 C UNK 0 2.320 0.936 -1.150 0.00 0.00 C+0 HETATM 7 C UNK 0 2.356 -0.066 0.004 0.00 0.00 C+0 HETATM 8 C UNK 0 3.656 -0.743 0.130 0.00 0.00 C+0 HETATM 9 C UNK 0 4.119 -1.565 -1.021 0.00 0.00 C+0 HETATM 10 C UNK 0 3.912 -1.425 1.424 0.00 0.00 C+0 HETATM 11 O UNK 0 5.229 -2.013 1.344 0.00 0.00 O+0 HETATM 12 C UNK 0 6.264 -1.066 1.303 0.00 0.00 C+0 HETATM 13 O UNK 0 7.361 -1.281 0.710 0.00 0.00 O+0 HETATM 14 C UNK 0 6.126 0.230 1.951 0.00 0.00 C+0 HETATM 15 C UNK 0 7.208 1.254 1.922 0.00 0.00 C+0 HETATM 16 C UNK 0 5.003 0.505 2.586 0.00 0.00 C+0 HETATM 17 C UNK 0 3.932 -0.516 2.613 0.00 0.00 C+0 HETATM 18 O UNK 0 4.208 -1.333 3.736 0.00 0.00 O+0 HETATM 19 C UNK 0 1.125 -0.835 -0.268 0.00 0.00 C+0 HETATM 20 C UNK 0 1.065 -1.464 -1.646 0.00 0.00 C+0 HETATM 21 C UNK 0 0.689 -1.860 0.694 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.691 -2.300 0.268 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.052 -3.501 0.249 0.00 0.00 O+0 HETATM 24 C UNK 0 -1.637 -1.264 -0.136 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.239 -0.040 -0.519 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.105 0.979 -1.153 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.369 1.328 -0.517 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.088 0.448 0.404 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.092 -0.996 0.171 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.010 -1.748 -0.066 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.167 -2.015 0.113 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.431 -1.766 -0.176 0.00 0.00 C+0 HETATM 33 C UNK 0 -7.054 -0.479 -0.498 0.00 0.00 C+0 HETATM 34 O UNK 0 -8.208 -0.482 -1.009 0.00 0.00 O+0 HETATM 35 O UNK 0 -6.426 0.751 -0.264 0.00 0.00 O+0 HETATM 36 C UNK 0 -5.457 1.032 0.704 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.889 0.471 2.062 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.274 2.522 0.915 0.00 0.00 C+0 HETATM 39 C UNK 0 0.148 0.341 -0.307 0.00 0.00 C+0 HETATM 40 C UNK 0 0.231 1.181 0.952 0.00 0.00 C+0 HETATM 41 H UNK 0 0.325 0.441 -5.261 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.325 1.116 -5.142 0.00 0.00 H+0 HETATM 43 H UNK 0 0.033 2.204 -5.682 0.00 0.00 H+0 HETATM 44 H UNK 0 0.586 2.236 -1.225 0.00 0.00 H+0 HETATM 45 H UNK 0 2.844 0.608 -2.041 0.00 0.00 H+0 HETATM 46 H UNK 0 2.761 1.903 -0.844 0.00 0.00 H+0 HETATM 47 H UNK 0 2.198 0.541 0.914 0.00 0.00 H+0 HETATM 48 H UNK 0 4.416 0.131 0.138 0.00 0.00 H+0 HETATM 49 H UNK 0 4.156 -0.971 -1.981 0.00 0.00 H+0 HETATM 50 H UNK 0 3.571 -2.518 -1.160 0.00 0.00 H+0 HETATM 51 H UNK 0 5.176 -1.855 -0.838 0.00 0.00 H+0 HETATM 52 H UNK 0 3.257 -2.270 1.676 0.00 0.00 H+0 HETATM 53 H UNK 0 6.955 1.972 1.111 0.00 0.00 H+0 HETATM 54 H UNK 0 7.266 1.831 2.859 0.00 0.00 H+0 HETATM 55 H UNK 0 8.169 0.782 1.642 0.00 0.00 H+0 HETATM 56 H UNK 0 4.869 1.482 3.085 0.00 0.00 H+0 HETATM 57 H UNK 0 2.934 -0.071 2.833 0.00 0.00 H+0 HETATM 58 H UNK 0 4.953 -1.952 3.537 0.00 0.00 H+0 HETATM 59 H UNK 0 1.791 -1.091 -2.359 0.00 0.00 H+0 HETATM 60 H UNK 0 0.056 -1.387 -2.103 0.00 0.00 H+0 HETATM 61 H UNK 0 1.207 -2.584 -1.543 0.00 0.00 H+0 HETATM 62 H UNK 0 1.309 -2.801 0.543 0.00 0.00 H+0 HETATM 63 H UNK 0 0.749 -1.624 1.752 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.250 0.736 -2.254 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.461 1.909 -1.192 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.250 2.356 -0.031 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.099 1.589 -1.355 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.560 0.567 1.416 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.164 -2.832 -0.211 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.859 -3.024 0.328 0.00 0.00 H+0 HETATM 71 H UNK 0 -7.120 -2.623 -0.185 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.271 -0.423 2.333 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.775 1.197 2.874 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.981 0.206 2.014 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.213 2.909 1.405 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.453 2.680 1.613 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.156 3.083 -0.016 0.00 0.00 H+0 HETATM 78 H UNK 0 0.890 2.070 0.843 0.00 0.00 H+0 HETATM 79 H UNK 0 0.415 0.621 1.865 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.793 1.643 1.099 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 39 44 CONECT 6 5 7 45 46 CONECT 7 6 8 19 47 CONECT 8 7 9 10 48 CONECT 9 8 49 50 51 CONECT 10 8 11 17 52 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 16 CONECT 15 14 53 54 55 CONECT 16 14 17 56 CONECT 17 16 18 10 57 CONECT 18 17 58 CONECT 19 7 20 21 39 CONECT 20 19 59 60 61 CONECT 21 19 22 62 63 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 30 CONECT 25 24 26 39 CONECT 26 25 27 64 65 CONECT 27 26 28 66 67 CONECT 28 27 29 36 68 CONECT 29 28 30 31 CONECT 30 29 24 69 CONECT 31 29 32 70 CONECT 32 31 33 71 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 CONECT 36 35 37 38 28 CONECT 37 36 72 73 74 CONECT 38 36 75 76 77 CONECT 39 25 40 5 19 CONECT 40 39 78 79 80 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 5 CONECT 45 6 CONECT 46 6 CONECT 47 7 CONECT 48 8 CONECT 49 9 CONECT 50 9 CONECT 51 9 CONECT 52 10 CONECT 53 15 CONECT 54 15 CONECT 55 15 CONECT 56 16 CONECT 57 17 CONECT 58 18 CONECT 59 20 CONECT 60 20 CONECT 61 20 CONECT 62 21 CONECT 63 21 CONECT 64 26 CONECT 65 26 CONECT 66 27 CONECT 67 27 CONECT 68 28 CONECT 69 30 CONECT 70 31 CONECT 71 32 CONECT 72 37 CONECT 73 37 CONECT 74 37 CONECT 75 38 CONECT 76 38 CONECT 77 38 CONECT 78 40 CONECT 79 40 CONECT 80 40 MASTER 0 0 0 0 0 0 0 0 80 0 168 0 END SMILES for NP0019517 (11-oxo-colossolactone VIII)[H]O[C@@]1([H])C([H])=C(C(=O)O[C@]1([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2(C3=C(C([H])=C4C([H])=C([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C3([H])[H])C(=O)C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0019517 (11-oxo-colossolactone VIII)InChI=1S/C32H40O8/c1-16-12-24(34)28(39-29(16)37)17(2)23-14-26(38-18(3)33)32(7)22-10-9-21-19(8-11-27(36)40-30(21,4)5)13-20(22)25(35)15-31(23,32)6/h8,11-13,17,21,23-24,26,28,34H,9-10,14-15H2,1-7H3/t17-,21+,23+,24-,26+,28+,31+,32+/m0/s1 3D Structure for NP0019517 (11-oxo-colossolactone VIII) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C32H40O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 552.6640 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 552.27232 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (9R,13R,14R,16R,17R)-16-[(1S)-1-[(2R,3S)-3-hydroxy-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-8,8,13,17-tetramethyl-6,19-dioxo-7-oxatetracyclo[10.7.0.0^{3,9}.0^{13,17}]nonadeca-1(12),2,4-trien-14-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (9R,13R,14R,16R,17R)-16-[(1S)-1-[(2R,3S)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-6,19-dioxo-7-oxatetracyclo[10.7.0.0^{3,9}.0^{13,17}]nonadeca-1(12),2,4-trien-14-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@@H]([C@H]1C[C@@H](OC(C)=O)[C@@]2(C)C3=C(C=C4C=CC(=O)OC(C)(C)[C@@H]4CC3)C(=O)C[C@]12C)[C@H]1OC(=O)C(C)=C[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H40O8/c1-16-12-24(34)28(39-29(16)37)17(2)23-14-26(38-18(3)33)32(7)22-10-9-21-19(8-11-27(36)40-30(21,4)5)13-20(22)25(35)15-31(23,32)6/h8,11-13,17,21,23-24,26,28,34H,9-10,14-15H2,1-7H3/t17-,21+,23+,24-,26+,28+,31+,32+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BGPVGGPEMWSNKY-WVMGMMBTSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Show more...||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA025090 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 145720862 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |