Showing NP-Card for (22S,24E)-22-acetoxy-3,7-dioxolanosta-8,24-dien-26-oic acid (NP0015057)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 00:10:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:18:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0015057 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (22S,24E)-22-acetoxy-3,7-dioxolanosta-8,24-dien-26-oic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (22S,24E)-22-acetoxy-3,7-dioxolanosta-8,24-dien-26-oic acid is found in Ganoderma sp. BCC 16642. It was first documented in 2016 (PMID: 26716912). Based on a literature review very few articles have been published on CHEMBL3787228. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0015057 ((22S,24E)-22-acetoxy-3,7-dioxolanosta-8,24-dien-26-oic acid)Mrv1652307042107093D 84 87 0 0 0 0 999 V2000 4.7035 -3.4912 1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4959 -2.0529 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5950 -1.1813 2.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2011 -1.6972 -0.1538 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 -0.3902 -0.6284 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1001 -0.0582 -1.5986 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4277 -0.1228 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1585 0.9667 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6581 2.1913 -1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4426 0.9360 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8330 -0.1249 0.3525 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2426 2.0837 -0.1271 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -0.1819 -1.2659 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4670 -1.1086 -2.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5843 -0.3911 -0.2023 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8219 0.6399 0.9114 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4468 1.1751 1.2962 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4440 0.0517 0.8083 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1971 -1.1261 1.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8419 0.4189 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5277 0.0472 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 -0.7056 -1.5244 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5736 -1.2306 -1.2502 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1881 -0.1354 -0.5838 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0697 1.1261 -1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9617 0.4370 -0.4290 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0575 1.9446 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6997 -0.2344 -1.5668 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0993 0.3247 -1.5843 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5945 0.6710 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4347 1.5109 -0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0204 -0.0501 0.9273 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6419 0.3762 2.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3646 -1.5323 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5396 0.0813 0.9117 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0083 1.0806 1.9156 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5310 1.2019 1.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8743 1.9964 2.4144 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 -3.9043 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9476 -4.0904 0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5640 -3.5380 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0863 0.2712 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1695 -0.9022 -2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9575 0.9121 -2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7331 -1.0500 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 2.5271 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6078 2.0007 -2.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3700 3.0219 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8031 2.1935 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 0.8599 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3878 -1.3127 -2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -0.6546 -3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1104 -2.1267 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7903 -1.3717 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 0.2120 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4673 1.4606 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2364 2.1318 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 1.2911 2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1178 -2.0420 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1765 -1.3544 2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5058 -0.9013 2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -1.5869 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9405 -0.0187 -2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1869 -1.5276 -2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7055 -2.1399 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8715 1.6923 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0644 0.8586 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8929 1.8309 -1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2984 2.1445 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0739 2.4367 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8390 2.4184 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2085 0.0996 -2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6647 -1.3250 -1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1691 1.2652 -2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7616 -0.4067 -2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0758 -0.1781 3.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6264 1.4550 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6713 -0.0635 2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8140 -1.7275 -0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0311 -1.9041 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4385 -2.1624 0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0754 -0.9075 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5229 2.0402 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1380 0.6265 2.9207 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 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 21 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 24 15 1 0 0 0 0 35 26 1 0 0 0 0 24 18 1 0 0 0 0 37 20 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 5 42 1 1 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 6 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 1 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 35 82 1 1 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 M END 3D MOL for NP0015057 ((22S,24E)-22-acetoxy-3,7-dioxolanosta-8,24-dien-26-oic acid)RDKit 3D 84 87 0 0 0 0 0 0 0 0999 V2000 4.7035 -3.4912 1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4959 -2.0529 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5950 -1.1813 2.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2011 -1.6972 -0.1538 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 -0.3902 -0.6284 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1001 -0.0582 -1.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4277 -0.1228 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1585 0.9667 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6581 2.1913 -1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4426 0.9360 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8330 -0.1249 0.3525 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2426 2.0837 -0.1271 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -0.1819 -1.2659 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4670 -1.1086 -2.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5843 -0.3911 -0.2023 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8219 0.6399 0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4468 1.1751 1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 0.0517 0.8083 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1971 -1.1261 1.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8419 0.4189 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5277 0.0472 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 -0.7056 -1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5736 -1.2306 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1881 -0.1354 -0.5838 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0697 1.1261 -1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9617 0.4370 -0.4290 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0575 1.9446 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6997 -0.2344 -1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0993 0.3247 -1.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5945 0.6710 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4347 1.5109 -0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0204 -0.0501 0.9273 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6419 0.3762 2.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3646 -1.5323 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5396 0.0813 0.9117 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0083 1.0806 1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 1.2019 1.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8743 1.9964 2.4144 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 -3.9043 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9476 -4.0904 0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5640 -3.5380 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0863 0.2712 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1695 -0.9022 -2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9575 0.9121 -2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7331 -1.0500 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 2.5271 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6078 2.0007 -2.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3700 3.0219 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8031 2.1935 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 0.8599 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3878 -1.3127 -2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -0.6546 -3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1104 -2.1267 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7903 -1.3717 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 0.2120 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4673 1.4606 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2364 2.1318 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 1.2911 2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1178 -2.0420 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1765 -1.3544 2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5058 -0.9013 2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -1.5869 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9405 -0.0187 -2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1869 -1.5276 -2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7055 -2.1399 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8715 1.6923 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0644 0.8586 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8929 1.8309 -1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2984 2.1445 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0739 2.4367 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8390 2.4184 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2085 0.0996 -2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6647 -1.3250 -1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1691 1.2652 -2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7616 -0.4067 -2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0758 -0.1781 3.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6264 1.4550 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6713 -0.0635 2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8140 -1.7275 -0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0311 -1.9041 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4385 -2.1624 0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0754 -0.9075 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5229 2.0402 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1380 0.6265 2.9207 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 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 5 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 1 18 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 6 21 26 1 0 26 27 1 6 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 1 32 34 1 0 32 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 24 15 1 0 35 26 1 0 24 18 1 0 37 20 1 0 1 39 1 0 1 40 1 0 1 41 1 0 5 42 1 1 6 43 1 0 6 44 1 0 7 45 1 0 9 46 1 0 9 47 1 0 9 48 1 0 12 49 1 0 13 50 1 6 14 51 1 0 14 52 1 0 14 53 1 0 15 54 1 1 16 55 1 0 16 56 1 0 17 57 1 0 17 58 1 0 19 59 1 0 19 60 1 0 19 61 1 0 22 62 1 0 22 63 1 0 23 64 1 0 23 65 1 0 25 66 1 0 25 67 1 0 25 68 1 0 27 69 1 0 27 70 1 0 27 71 1 0 28 72 1 0 28 73 1 0 29 74 1 0 29 75 1 0 33 76 1 0 33 77 1 0 33 78 1 0 34 79 1 0 34 80 1 0 34 81 1 0 35 82 1 1 36 83 1 0 36 84 1 0 M END 3D SDF for NP0015057 ((22S,24E)-22-acetoxy-3,7-dioxolanosta-8,24-dien-26-oic acid)Mrv1652307042107093D 84 87 0 0 0 0 999 V2000 4.7035 -3.4912 1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4959 -2.0529 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5950 -1.1813 2.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2011 -1.6972 -0.1538 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 -0.3902 -0.6284 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1001 -0.0582 -1.5986 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4277 -0.1228 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1585 0.9667 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6581 2.1913 -1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4426 0.9360 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8330 -0.1249 0.3525 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2426 2.0837 -0.1271 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -0.1819 -1.2659 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4670 -1.1086 -2.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5843 -0.3911 -0.2023 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8219 0.6399 0.9114 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4468 1.1751 1.2962 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4440 0.0517 0.8083 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1971 -1.1261 1.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8419 0.4189 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5277 0.0472 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 -0.7056 -1.5244 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5736 -1.2306 -1.2502 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1881 -0.1354 -0.5838 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0697 1.1261 -1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9617 0.4370 -0.4290 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0575 1.9446 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6997 -0.2344 -1.5668 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0993 0.3247 -1.5843 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5945 0.6710 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4347 1.5109 -0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0204 -0.0501 0.9273 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6419 0.3762 2.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3646 -1.5323 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5396 0.0813 0.9117 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0083 1.0806 1.9156 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5310 1.2019 1.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8743 1.9964 2.4144 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 -3.9043 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9476 -4.0904 0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5640 -3.5380 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0863 0.2712 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1695 -0.9022 -2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9575 0.9121 -2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7331 -1.0500 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 2.5271 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6078 2.0007 -2.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3700 3.0219 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8031 2.1935 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 0.8599 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3878 -1.3127 -2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -0.6546 -3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1104 -2.1267 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7903 -1.3717 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 0.2120 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4673 1.4606 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2364 2.1318 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 1.2911 2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1178 -2.0420 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1765 -1.3544 2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5058 -0.9013 2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -1.5869 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9405 -0.0187 -2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1869 -1.5276 -2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7055 -2.1399 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8715 1.6923 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0644 0.8586 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8929 1.8309 -1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2984 2.1445 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0739 2.4367 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8390 2.4184 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2085 0.0996 -2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6647 -1.3250 -1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1691 1.2652 -2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7616 -0.4067 -2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0758 -0.1781 3.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6264 1.4550 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6713 -0.0635 2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8140 -1.7275 -0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0311 -1.9041 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4385 -2.1624 0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0754 -0.9075 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5229 2.0402 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1380 0.6265 2.9207 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 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 21 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 24 15 1 0 0 0 0 35 26 1 0 0 0 0 24 18 1 0 0 0 0 37 20 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 5 42 1 1 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 6 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 1 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 35 82 1 1 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 M END > <DATABASE_ID> NP0015057 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C(=C(/[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3=O)C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C32H46O6/c1-18(28(36)37)9-10-24(38-20(3)33)19(2)21-11-16-32(8)27-22(12-15-31(21,32)7)30(6)14-13-26(35)29(4,5)25(30)17-23(27)34/h9,19,21,24-25H,10-17H2,1-8H3,(H,36,37)/b18-9+/t19-,21+,24-,25-,30+,31+,32-/m0/s1 > <INCHI_KEY> FINNNLBIZLVZCQ-QWTVHKFVSA-N > <FORMULA> C32H46O6 > <MOLECULAR_WEIGHT> 526.714 > <EXACT_MASS> 526.329439201 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 84 > <JCHEM_AVERAGE_POLARIZABILITY> 59.89645045438849 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E,5S,6S)-5-(acetyloxy)-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]hept-2-enoic acid > <ALOGPS_LOGP> 5.56 > <JCHEM_LOGP> 5.926970077666667 > <ALOGPS_LOGS> -5.69 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 19.21836610023628 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.562921926780162 > <JCHEM_PKA_STRONGEST_BASIC> -5.170974394898866 > <JCHEM_POLAR_SURFACE_AREA> 97.74000000000001 > <JCHEM_REFRACTIVITY> 146.87680000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.08e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,5S,6S)-5-(acetyloxy)-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]hept-2-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0015057 ((22S,24E)-22-acetoxy-3,7-dioxolanosta-8,24-dien-26-oic acid)RDKit 3D 84 87 0 0 0 0 0 0 0 0999 V2000 4.7035 -3.4912 1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4959 -2.0529 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5950 -1.1813 2.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2011 -1.6972 -0.1538 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 -0.3902 -0.6284 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1001 -0.0582 -1.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4277 -0.1228 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1585 0.9667 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6581 2.1913 -1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4426 0.9360 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8330 -0.1249 0.3525 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2426 2.0837 -0.1271 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -0.1819 -1.2659 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4670 -1.1086 -2.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5843 -0.3911 -0.2023 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8219 0.6399 0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4468 1.1751 1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 0.0517 0.8083 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1971 -1.1261 1.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8419 0.4189 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5277 0.0472 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 -0.7056 -1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5736 -1.2306 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1881 -0.1354 -0.5838 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0697 1.1261 -1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9617 0.4370 -0.4290 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0575 1.9446 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6997 -0.2344 -1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0993 0.3247 -1.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5945 0.6710 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4347 1.5109 -0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0204 -0.0501 0.9273 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6419 0.3762 2.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3646 -1.5323 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5396 0.0813 0.9117 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0083 1.0806 1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 1.2019 1.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8743 1.9964 2.4144 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 -3.9043 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9476 -4.0904 0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5640 -3.5380 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0863 0.2712 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1695 -0.9022 -2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9575 0.9121 -2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7331 -1.0500 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 2.5271 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6078 2.0007 -2.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3700 3.0219 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8031 2.1935 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 0.8599 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3878 -1.3127 -2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -0.6546 -3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1104 -2.1267 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7903 -1.3717 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 0.2120 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4673 1.4606 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2364 2.1318 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 1.2911 2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1178 -2.0420 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1765 -1.3544 2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5058 -0.9013 2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -1.5869 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9405 -0.0187 -2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1869 -1.5276 -2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7055 -2.1399 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8715 1.6923 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0644 0.8586 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8929 1.8309 -1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2984 2.1445 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0739 2.4367 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8390 2.4184 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2085 0.0996 -2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6647 -1.3250 -1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1691 1.2652 -2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7616 -0.4067 -2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0758 -0.1781 3.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6264 1.4550 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6713 -0.0635 2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8140 -1.7275 -0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0311 -1.9041 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4385 -2.1624 0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0754 -0.9075 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5229 2.0402 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1380 0.6265 2.9207 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 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 5 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 1 18 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 6 21 26 1 0 26 27 1 6 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 1 32 34 1 0 32 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 24 15 1 0 35 26 1 0 24 18 1 0 37 20 1 0 1 39 1 0 1 40 1 0 1 41 1 0 5 42 1 1 6 43 1 0 6 44 1 0 7 45 1 0 9 46 1 0 9 47 1 0 9 48 1 0 12 49 1 0 13 50 1 6 14 51 1 0 14 52 1 0 14 53 1 0 15 54 1 1 16 55 1 0 16 56 1 0 17 57 1 0 17 58 1 0 19 59 1 0 19 60 1 0 19 61 1 0 22 62 1 0 22 63 1 0 23 64 1 0 23 65 1 0 25 66 1 0 25 67 1 0 25 68 1 0 27 69 1 0 27 70 1 0 27 71 1 0 28 72 1 0 28 73 1 0 29 74 1 0 29 75 1 0 33 76 1 0 33 77 1 0 33 78 1 0 34 79 1 0 34 80 1 0 34 81 1 0 35 82 1 1 36 83 1 0 36 84 1 0 M END PDB for NP0015057 ((22S,24E)-22-acetoxy-3,7-dioxolanosta-8,24-dien-26-oic acid)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 4.704 -3.491 1.509 0.00 0.00 C+0 HETATM 2 C UNK 0 4.496 -2.053 1.131 0.00 0.00 C+0 HETATM 3 O UNK 0 4.595 -1.181 2.003 0.00 0.00 O+0 HETATM 4 O UNK 0 4.201 -1.697 -0.154 0.00 0.00 O+0 HETATM 5 C UNK 0 3.983 -0.390 -0.628 0.00 0.00 C+0 HETATM 6 C UNK 0 5.100 -0.058 -1.599 0.00 0.00 C+0 HETATM 7 C UNK 0 6.428 -0.123 -0.892 0.00 0.00 C+0 HETATM 8 C UNK 0 7.159 0.967 -0.855 0.00 0.00 C+0 HETATM 9 C UNK 0 6.658 2.191 -1.497 0.00 0.00 C+0 HETATM 10 C UNK 0 8.443 0.936 -0.181 0.00 0.00 C+0 HETATM 11 O UNK 0 8.833 -0.125 0.353 0.00 0.00 O+0 HETATM 12 O UNK 0 9.243 2.084 -0.127 0.00 0.00 O+0 HETATM 13 C UNK 0 2.634 -0.182 -1.266 0.00 0.00 C+0 HETATM 14 C UNK 0 2.467 -1.109 -2.417 0.00 0.00 C+0 HETATM 15 C UNK 0 1.584 -0.391 -0.202 0.00 0.00 C+0 HETATM 16 C UNK 0 1.822 0.640 0.911 0.00 0.00 C+0 HETATM 17 C UNK 0 0.447 1.175 1.296 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.444 0.052 0.808 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.197 -1.126 1.701 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.842 0.419 0.672 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.528 0.047 -0.396 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.984 -0.706 -1.524 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.574 -1.231 -1.250 0.00 0.00 C+0 HETATM 24 C UNK 0 0.188 -0.135 -0.584 0.00 0.00 C+0 HETATM 25 C UNK 0 0.070 1.126 -1.365 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.962 0.437 -0.429 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.058 1.945 -0.698 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.700 -0.234 -1.567 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.099 0.325 -1.584 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.595 0.671 -0.224 0.00 0.00 C+0 HETATM 31 O UNK 0 -7.435 1.511 -0.071 0.00 0.00 O+0 HETATM 32 C UNK 0 -6.020 -0.050 0.927 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.642 0.376 2.240 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.365 -1.532 0.729 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.540 0.081 0.912 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.008 1.081 1.916 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.531 1.202 1.697 0.00 0.00 C+0 HETATM 38 O UNK 0 -1.874 1.996 2.414 0.00 0.00 O+0 HETATM 39 H UNK 0 3.799 -3.904 1.999 0.00 0.00 H+0 HETATM 40 H UNK 0 4.948 -4.090 0.609 0.00 0.00 H+0 HETATM 41 H UNK 0 5.564 -3.538 2.190 0.00 0.00 H+0 HETATM 42 H UNK 0 4.086 0.271 0.291 0.00 0.00 H+0 HETATM 43 H UNK 0 5.170 -0.902 -2.342 0.00 0.00 H+0 HETATM 44 H UNK 0 4.957 0.912 -2.102 0.00 0.00 H+0 HETATM 45 H UNK 0 6.733 -1.050 -0.444 0.00 0.00 H+0 HETATM 46 H UNK 0 5.681 2.527 -1.093 0.00 0.00 H+0 HETATM 47 H UNK 0 6.608 2.001 -2.597 0.00 0.00 H+0 HETATM 48 H UNK 0 7.370 3.022 -1.275 0.00 0.00 H+0 HETATM 49 H UNK 0 9.803 2.193 0.715 0.00 0.00 H+0 HETATM 50 H UNK 0 2.596 0.860 -1.675 0.00 0.00 H+0 HETATM 51 H UNK 0 3.388 -1.313 -2.994 0.00 0.00 H+0 HETATM 52 H UNK 0 1.777 -0.655 -3.195 0.00 0.00 H+0 HETATM 53 H UNK 0 2.110 -2.127 -2.103 0.00 0.00 H+0 HETATM 54 H UNK 0 1.790 -1.372 0.261 0.00 0.00 H+0 HETATM 55 H UNK 0 2.260 0.212 1.809 0.00 0.00 H+0 HETATM 56 H UNK 0 2.467 1.461 0.520 0.00 0.00 H+0 HETATM 57 H UNK 0 0.236 2.132 0.777 0.00 0.00 H+0 HETATM 58 H UNK 0 0.354 1.291 2.394 0.00 0.00 H+0 HETATM 59 H UNK 0 0.118 -2.042 1.210 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.177 -1.354 2.214 0.00 0.00 H+0 HETATM 61 H UNK 0 0.506 -0.901 2.540 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.646 -1.587 -1.747 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.940 -0.019 -2.402 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.187 -1.528 -2.223 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.706 -2.140 -0.648 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.872 1.692 -1.184 0.00 0.00 H+0 HETATM 67 H UNK 0 0.064 0.859 -2.462 0.00 0.00 H+0 HETATM 68 H UNK 0 0.893 1.831 -1.127 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.298 2.144 -1.763 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.074 2.437 -0.498 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.839 2.418 -0.076 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.208 0.100 -2.505 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.665 -1.325 -1.529 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.169 1.265 -2.185 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.762 -0.407 -2.085 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.076 -0.178 3.038 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.626 1.455 2.406 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.671 -0.064 2.252 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.814 -1.728 -0.244 0.00 0.00 H+0 HETATM 80 H UNK 0 -7.031 -1.904 1.532 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.439 -2.162 0.792 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.075 -0.908 1.199 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.523 2.040 1.903 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.138 0.627 2.921 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 13 42 CONECT 6 5 7 43 44 CONECT 7 6 8 45 CONECT 8 7 9 10 CONECT 9 8 46 47 48 CONECT 10 8 11 12 CONECT 11 10 CONECT 12 10 49 CONECT 13 5 14 15 50 CONECT 14 13 51 52 53 CONECT 15 13 16 24 54 CONECT 16 15 17 55 56 CONECT 17 16 18 57 58 CONECT 18 17 19 20 24 CONECT 19 18 59 60 61 CONECT 20 18 21 37 CONECT 21 20 22 26 CONECT 22 21 23 62 63 CONECT 23 22 24 64 65 CONECT 24 23 25 15 18 CONECT 25 24 66 67 68 CONECT 26 21 27 28 35 CONECT 27 26 69 70 71 CONECT 28 26 29 72 73 CONECT 29 28 30 74 75 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 34 35 CONECT 33 32 76 77 78 CONECT 34 32 79 80 81 CONECT 35 32 36 26 82 CONECT 36 35 37 83 84 CONECT 37 36 38 20 CONECT 38 37 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 5 CONECT 43 6 CONECT 44 6 CONECT 45 7 CONECT 46 9 CONECT 47 9 CONECT 48 9 CONECT 49 12 CONECT 50 13 CONECT 51 14 CONECT 52 14 CONECT 53 14 CONECT 54 15 CONECT 55 16 CONECT 56 16 CONECT 57 17 CONECT 58 17 CONECT 59 19 CONECT 60 19 CONECT 61 19 CONECT 62 22 CONECT 63 22 CONECT 64 23 CONECT 65 23 CONECT 66 25 CONECT 67 25 CONECT 68 25 CONECT 69 27 CONECT 70 27 CONECT 71 27 CONECT 72 28 CONECT 73 28 CONECT 74 29 CONECT 75 29 CONECT 76 33 CONECT 77 33 CONECT 78 33 CONECT 79 34 CONECT 80 34 CONECT 81 34 CONECT 82 35 CONECT 83 36 CONECT 84 36 MASTER 0 0 0 0 0 0 0 0 84 0 174 0 END SMILES for NP0015057 ((22S,24E)-22-acetoxy-3,7-dioxolanosta-8,24-dien-26-oic acid)[H]OC(=O)C(=C(/[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3=O)C([H])([H])[H])\C([H])([H])[H] INCHI for NP0015057 ((22S,24E)-22-acetoxy-3,7-dioxolanosta-8,24-dien-26-oic acid)InChI=1S/C32H46O6/c1-18(28(36)37)9-10-24(38-20(3)33)19(2)21-11-16-32(8)27-22(12-15-31(21,32)7)30(6)14-13-26(35)29(4,5)25(30)17-23(27)34/h9,19,21,24-25H,10-17H2,1-8H3,(H,36,37)/b18-9+/t19-,21+,24-,25-,30+,31+,32-/m0/s1 3D Structure for NP0015057 ((22S,24E)-22-acetoxy-3,7-dioxolanosta-8,24-dien-26-oic acid) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C32H46O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 526.7140 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 526.32944 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,5S,6S)-5-(acetyloxy)-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]hept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E,5S,6S)-5-(acetyloxy)-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]hept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H]([C@H](C\C=C(/C)C(O)=O)OC(C)=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H46O6/c1-18(28(36)37)9-10-24(38-20(3)33)19(2)21-11-16-32(8)27-22(12-15-31(21,32)7)30(6)14-13-26(35)29(4,5)25(30)17-23(27)34/h9,19,21,24-25H,10-17H2,1-8H3,(H,36,37)/b18-9+/t19-,21+,24-,25-,30+,31+,32-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FINNNLBIZLVZCQ-QWTVHKFVSA-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 | NPA021829 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 58914570 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 127032129 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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