Showing NP-Card for Gibbosic acid K (NP0020109)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 05:36:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:32:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0020109 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Gibbosic acid K | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Gibbosic acid K is found in Ganoderma gibbosum. It was first documented in 2019 (PMID: 31310122). Based on a literature review very few articles have been published on (2S,5E)-6-[(2S,7R,11R,12R,14R,15R,16S)-12,16-dihydroxy-2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methyl-4-oxohept-5-enoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0020109 (Gibbosic acid K)Mrv1652307042107503D 79 82 0 0 0 0 999 V2000 4.2985 1.7012 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1611 0.8822 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -0.1181 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7469 -0.5840 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7044 -1.6103 -1.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0909 -0.1057 -0.4497 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1452 -0.9195 -1.2588 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0632 -2.3685 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4604 -0.3573 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3099 -1.1166 -0.3502 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7866 0.9802 -1.0945 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8016 1.2527 0.8164 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4667 2.6951 0.5101 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0169 2.7465 0.2099 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2648 2.9049 -1.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4776 1.4752 0.8416 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4419 1.6624 2.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7655 0.9813 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0108 -0.3233 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 -1.1842 1.3033 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4035 -0.8214 1.0224 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1775 -1.0164 2.1611 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6319 0.5083 0.3601 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4015 0.3311 -1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -0.9687 0.1418 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8984 -1.7283 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7014 -2.0059 1.1697 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1474 -2.4044 1.0439 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7506 -2.0162 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4039 -2.7884 -0.8872 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5510 -0.6306 -0.7514 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4911 -0.6417 -2.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8119 0.1294 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4049 -0.0242 -0.0348 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0588 1.2926 -0.6672 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7866 1.8518 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6641 3.1025 -0.1402 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 2.4890 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 2.2934 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9769 1.1331 1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6091 -0.7265 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3716 -0.2867 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3029 0.9214 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9322 -0.6946 -2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1106 -2.7444 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7042 -2.9244 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4492 -2.5635 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3520 1.5293 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 1.1935 1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9831 3.0736 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 3.3403 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 3.6223 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 3.4829 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 2.6596 2.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0149 0.8431 2.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4918 1.7514 2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2301 -1.1245 2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 -2.2348 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -1.6004 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 -1.5979 2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 -0.7663 -1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0913 0.8189 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6354 0.6763 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0846 -2.4502 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3938 -1.0502 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 -2.3406 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5687 -1.6086 2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1035 -2.9541 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7876 -1.9376 1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2838 -3.4970 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5397 -0.4268 -2.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2370 0.0696 -2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8157 -1.6515 -2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4896 0.2803 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5882 1.1394 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4103 -0.4241 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7611 0.2157 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8491 2.0369 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 1.2710 -1.7521 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 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 6 0 0 0 19 25 1 0 0 0 0 25 26 1 6 0 0 0 25 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 1 6 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 23 12 1 0 0 0 0 34 25 1 0 0 0 0 23 16 1 0 0 0 0 36 18 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 3 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 6 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 1 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 1 0 0 0 15 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 6 0 0 0 22 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 1 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 M END 3D MOL for NP0020109 (Gibbosic acid K)RDKit 3D 79 82 0 0 0 0 0 0 0 0999 V2000 4.2985 1.7012 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1611 0.8822 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -0.1181 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7469 -0.5840 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7044 -1.6103 -1.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0909 -0.1057 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1452 -0.9195 -1.2588 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0632 -2.3685 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4604 -0.3573 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3099 -1.1166 -0.3502 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7866 0.9802 -1.0945 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8016 1.2527 0.8164 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4667 2.6951 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 2.7465 0.2099 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2648 2.9049 -1.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4776 1.4752 0.8416 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4419 1.6624 2.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7655 0.9813 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0108 -0.3233 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 -1.1842 1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 -0.8214 1.0224 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1775 -1.0164 2.1611 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6319 0.5083 0.3601 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4015 0.3311 -1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -0.9687 0.1418 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8984 -1.7283 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7014 -2.0059 1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1474 -2.4044 1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7506 -2.0162 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4039 -2.7884 -0.8872 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5510 -0.6306 -0.7514 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4911 -0.6417 -2.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8119 0.1294 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4049 -0.0242 -0.0348 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0588 1.2926 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7866 1.8518 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6641 3.1025 -0.1402 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 2.4890 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 2.2934 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9769 1.1331 1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6091 -0.7265 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3716 -0.2867 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3029 0.9214 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9322 -0.6946 -2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1106 -2.7444 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7042 -2.9244 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4492 -2.5635 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3520 1.5293 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 1.1935 1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9831 3.0736 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 3.3403 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 3.6223 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 3.4829 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 2.6596 2.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0149 0.8431 2.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4918 1.7514 2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2301 -1.1245 2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 -2.2348 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -1.6004 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 -1.5979 2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 -0.7663 -1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0913 0.8189 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6354 0.6763 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0846 -2.4502 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3938 -1.0502 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 -2.3406 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5687 -1.6086 2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1035 -2.9541 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7876 -1.9376 1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2838 -3.4970 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5397 -0.4268 -2.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2370 0.0696 -2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8157 -1.6515 -2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4896 0.2803 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5882 1.1394 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4103 -0.4241 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7611 0.2157 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8491 2.0369 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 1.2710 -1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 2 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 1 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 6 19 25 1 0 25 26 1 6 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 6 31 33 1 0 31 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 23 12 1 0 34 25 1 0 23 16 1 0 36 18 1 0 1 38 1 0 1 39 1 0 1 40 1 0 3 41 1 0 6 42 1 0 6 43 1 0 7 44 1 6 8 45 1 0 8 46 1 0 8 47 1 0 11 48 1 0 12 49 1 1 13 50 1 0 13 51 1 0 14 52 1 1 15 53 1 0 17 54 1 0 17 55 1 0 17 56 1 0 20 57 1 0 20 58 1 0 21 59 1 6 22 60 1 0 24 61 1 0 24 62 1 0 24 63 1 0 26 64 1 0 26 65 1 0 26 66 1 0 27 67 1 0 27 68 1 0 28 69 1 0 28 70 1 0 32 71 1 0 32 72 1 0 32 73 1 0 33 74 1 0 33 75 1 0 33 76 1 0 34 77 1 1 35 78 1 0 35 79 1 0 M END 3D SDF for NP0020109 (Gibbosic acid K)Mrv1652307042107503D 79 82 0 0 0 0 999 V2000 4.2985 1.7012 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1611 0.8822 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -0.1181 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7469 -0.5840 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7044 -1.6103 -1.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0909 -0.1057 -0.4497 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1452 -0.9195 -1.2588 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0632 -2.3685 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4604 -0.3573 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3099 -1.1166 -0.3502 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7866 0.9802 -1.0945 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8016 1.2527 0.8164 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4667 2.6951 0.5101 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0169 2.7465 0.2099 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2648 2.9049 -1.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4776 1.4752 0.8416 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4419 1.6624 2.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7655 0.9813 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0108 -0.3233 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 -1.1842 1.3033 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4035 -0.8214 1.0224 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1775 -1.0164 2.1611 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6319 0.5083 0.3601 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4015 0.3311 -1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -0.9687 0.1418 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8984 -1.7283 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7014 -2.0059 1.1697 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1474 -2.4044 1.0439 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7506 -2.0162 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4039 -2.7884 -0.8872 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5510 -0.6306 -0.7514 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4911 -0.6417 -2.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8119 0.1294 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4049 -0.0242 -0.0348 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0588 1.2926 -0.6672 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7866 1.8518 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6641 3.1025 -0.1402 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 2.4890 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 2.2934 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9769 1.1331 1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6091 -0.7265 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3716 -0.2867 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3029 0.9214 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9322 -0.6946 -2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1106 -2.7444 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7042 -2.9244 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4492 -2.5635 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3520 1.5293 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 1.1935 1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9831 3.0736 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 3.3403 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 3.6223 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 3.4829 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 2.6596 2.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0149 0.8431 2.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4918 1.7514 2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2301 -1.1245 2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 -2.2348 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -1.6004 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 -1.5979 2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 -0.7663 -1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0913 0.8189 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6354 0.6763 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0846 -2.4502 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3938 -1.0502 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 -2.3406 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5687 -1.6086 2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1035 -2.9541 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7876 -1.9376 1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2838 -3.4970 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5397 -0.4268 -2.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2370 0.0696 -2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8157 -1.6515 -2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4896 0.2803 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5882 1.1394 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4103 -0.4241 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7611 0.2157 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8491 2.0369 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 1.2710 -1.7521 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 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 6 0 0 0 19 25 1 0 0 0 0 25 26 1 6 0 0 0 25 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 1 6 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 23 12 1 0 0 0 0 34 25 1 0 0 0 0 23 16 1 0 0 0 0 36 18 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 3 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 6 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 1 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 1 0 0 0 15 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 6 0 0 0 22 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 1 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 M END > <DATABASE_ID> NP0020109 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(/C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]([H])(O[H])[C@]2(C3=C(C([H])([H])[C@]([H])(O[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] > <INCHI_IDENTIFIER> InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-24(35)30(7)25-19(13-23(34)29(18,30)6)28(5)9-8-22(33)27(3,4)21(28)14-20(25)32/h10,16,18,21,23-24,34-35H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10+/t16-,18+,21-,23-,24+,28+,29-,30-/m0/s1 > <INCHI_KEY> YSBMLQVCOATJAG-BDSXUYNDSA-N > <FORMULA> C30H42O7 > <MOLECULAR_WEIGHT> 514.659 > <EXACT_MASS> 514.293053692 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 56.309660786240116 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,5E)-6-[(2S,7R,11R,12R,14R,15R,16S)-12,16-dihydroxy-2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxohept-5-enoic acid > <ALOGPS_LOGP> 3.38 > <JCHEM_LOGP> 3.2575475693333344 > <ALOGPS_LOGS> -4.64 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.287200909883236 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.129475866855276 > <JCHEM_PKA_STRONGEST_BASIC> -2.9783912575899363 > <JCHEM_POLAR_SURFACE_AREA> 128.97 > <JCHEM_REFRACTIVITY> 139.756 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.17e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,5E)-6-[(2S,7R,11R,12R,14R,15R,16S)-12,16-dihydroxy-2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxohept-5-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0020109 (Gibbosic acid K)RDKit 3D 79 82 0 0 0 0 0 0 0 0999 V2000 4.2985 1.7012 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1611 0.8822 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -0.1181 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7469 -0.5840 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7044 -1.6103 -1.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0909 -0.1057 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1452 -0.9195 -1.2588 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0632 -2.3685 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4604 -0.3573 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3099 -1.1166 -0.3502 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7866 0.9802 -1.0945 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8016 1.2527 0.8164 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4667 2.6951 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 2.7465 0.2099 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2648 2.9049 -1.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4776 1.4752 0.8416 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4419 1.6624 2.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7655 0.9813 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0108 -0.3233 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 -1.1842 1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 -0.8214 1.0224 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1775 -1.0164 2.1611 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6319 0.5083 0.3601 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4015 0.3311 -1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -0.9687 0.1418 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8984 -1.7283 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7014 -2.0059 1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1474 -2.4044 1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7506 -2.0162 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4039 -2.7884 -0.8872 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5510 -0.6306 -0.7514 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4911 -0.6417 -2.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8119 0.1294 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4049 -0.0242 -0.0348 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0588 1.2926 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7866 1.8518 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6641 3.1025 -0.1402 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 2.4890 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 2.2934 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9769 1.1331 1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6091 -0.7265 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3716 -0.2867 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3029 0.9214 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9322 -0.6946 -2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1106 -2.7444 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7042 -2.9244 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4492 -2.5635 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3520 1.5293 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 1.1935 1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9831 3.0736 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 3.3403 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 3.6223 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 3.4829 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 2.6596 2.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0149 0.8431 2.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4918 1.7514 2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2301 -1.1245 2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 -2.2348 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -1.6004 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 -1.5979 2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 -0.7663 -1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0913 0.8189 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6354 0.6763 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0846 -2.4502 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3938 -1.0502 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 -2.3406 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5687 -1.6086 2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1035 -2.9541 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7876 -1.9376 1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2838 -3.4970 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5397 -0.4268 -2.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2370 0.0696 -2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8157 -1.6515 -2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4896 0.2803 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5882 1.1394 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4103 -0.4241 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7611 0.2157 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8491 2.0369 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 1.2710 -1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 2 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 1 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 6 19 25 1 0 25 26 1 6 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 6 31 33 1 0 31 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 23 12 1 0 34 25 1 0 23 16 1 0 36 18 1 0 1 38 1 0 1 39 1 0 1 40 1 0 3 41 1 0 6 42 1 0 6 43 1 0 7 44 1 6 8 45 1 0 8 46 1 0 8 47 1 0 11 48 1 0 12 49 1 1 13 50 1 0 13 51 1 0 14 52 1 1 15 53 1 0 17 54 1 0 17 55 1 0 17 56 1 0 20 57 1 0 20 58 1 0 21 59 1 6 22 60 1 0 24 61 1 0 24 62 1 0 24 63 1 0 26 64 1 0 26 65 1 0 26 66 1 0 27 67 1 0 27 68 1 0 28 69 1 0 28 70 1 0 32 71 1 0 32 72 1 0 32 73 1 0 33 74 1 0 33 75 1 0 33 76 1 0 34 77 1 1 35 78 1 0 35 79 1 0 M END PDB for NP0020109 (Gibbosic acid K)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 4.298 1.701 1.003 0.00 0.00 C+0 HETATM 2 C UNK 0 3.161 0.882 0.448 0.00 0.00 C+0 HETATM 3 C UNK 0 3.457 -0.118 -0.328 0.00 0.00 C+0 HETATM 4 C UNK 0 4.747 -0.584 -0.753 0.00 0.00 C+0 HETATM 5 O UNK 0 4.704 -1.610 -1.545 0.00 0.00 O+0 HETATM 6 C UNK 0 6.091 -0.106 -0.450 0.00 0.00 C+0 HETATM 7 C UNK 0 7.145 -0.920 -1.259 0.00 0.00 C+0 HETATM 8 C UNK 0 7.063 -2.369 -0.908 0.00 0.00 C+0 HETATM 9 C UNK 0 8.460 -0.357 -0.881 0.00 0.00 C+0 HETATM 10 O UNK 0 9.310 -1.117 -0.350 0.00 0.00 O+0 HETATM 11 O UNK 0 8.787 0.980 -1.095 0.00 0.00 O+0 HETATM 12 C UNK 0 1.802 1.253 0.816 0.00 0.00 C+0 HETATM 13 C UNK 0 1.467 2.695 0.510 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.017 2.747 0.210 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.265 2.905 -1.123 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.478 1.475 0.842 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.442 1.662 2.340 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.766 0.981 0.450 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.011 -0.323 0.618 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.017 -1.184 1.303 0.00 0.00 C+0 HETATM 21 C UNK 0 0.404 -0.821 1.022 0.00 0.00 C+0 HETATM 22 O UNK 0 1.178 -1.016 2.161 0.00 0.00 O+0 HETATM 23 C UNK 0 0.632 0.508 0.360 0.00 0.00 C+0 HETATM 24 C UNK 0 0.402 0.331 -1.094 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.263 -0.969 0.142 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.898 -1.728 -1.107 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.701 -2.006 1.170 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.147 -2.404 1.044 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.751 -2.016 -0.238 0.00 0.00 C+0 HETATM 30 O UNK 0 -6.404 -2.788 -0.887 0.00 0.00 O+0 HETATM 31 C UNK 0 -5.551 -0.631 -0.751 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.491 -0.642 -2.225 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.812 0.129 -0.340 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.405 -0.024 -0.035 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.059 1.293 -0.667 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.787 1.852 -0.103 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.664 3.103 -0.140 0.00 0.00 O+0 HETATM 38 H UNK 0 3.879 2.489 1.692 0.00 0.00 H+0 HETATM 39 H UNK 0 4.759 2.293 0.194 0.00 0.00 H+0 HETATM 40 H UNK 0 4.977 1.133 1.618 0.00 0.00 H+0 HETATM 41 H UNK 0 2.609 -0.727 -0.754 0.00 0.00 H+0 HETATM 42 H UNK 0 6.372 -0.287 0.615 0.00 0.00 H+0 HETATM 43 H UNK 0 6.303 0.921 -0.722 0.00 0.00 H+0 HETATM 44 H UNK 0 6.932 -0.695 -2.304 0.00 0.00 H+0 HETATM 45 H UNK 0 8.111 -2.744 -0.723 0.00 0.00 H+0 HETATM 46 H UNK 0 6.704 -2.924 -1.796 0.00 0.00 H+0 HETATM 47 H UNK 0 6.449 -2.563 -0.016 0.00 0.00 H+0 HETATM 48 H UNK 0 8.352 1.529 -1.831 0.00 0.00 H+0 HETATM 49 H UNK 0 1.782 1.194 1.953 0.00 0.00 H+0 HETATM 50 H UNK 0 1.983 3.074 -0.389 0.00 0.00 H+0 HETATM 51 H UNK 0 1.771 3.340 1.346 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.435 3.622 0.786 0.00 0.00 H+0 HETATM 53 H UNK 0 0.426 3.483 -1.537 0.00 0.00 H+0 HETATM 54 H UNK 0 0.015 2.660 2.618 0.00 0.00 H+0 HETATM 55 H UNK 0 0.015 0.843 2.898 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.492 1.751 2.688 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.230 -1.125 2.391 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.233 -2.235 1.029 0.00 0.00 H+0 HETATM 59 H UNK 0 0.767 -1.600 0.296 0.00 0.00 H+0 HETATM 60 H UNK 0 0.711 -1.598 2.826 0.00 0.00 H+0 HETATM 61 H UNK 0 0.371 -0.766 -1.370 0.00 0.00 H+0 HETATM 62 H UNK 0 1.091 0.819 -1.772 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.635 0.676 -1.410 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.085 -2.450 -0.803 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.394 -1.050 -1.842 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.686 -2.341 -1.533 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.569 -1.609 2.197 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.103 -2.954 1.073 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.788 -1.938 1.851 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.284 -3.497 1.181 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.540 -0.427 -2.696 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.237 0.070 -2.688 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.816 -1.652 -2.615 0.00 0.00 H+0 HETATM 74 H UNK 0 -7.490 0.280 -1.221 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.588 1.139 0.056 0.00 0.00 H+0 HETATM 76 H UNK 0 -7.410 -0.424 0.412 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.761 0.216 1.011 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.849 2.037 -0.443 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.933 1.271 -1.752 0.00 0.00 H+0 CONECT 1 2 38 39 40 CONECT 2 1 3 12 CONECT 3 2 4 41 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 42 43 CONECT 7 6 8 9 44 CONECT 8 7 45 46 47 CONECT 9 7 10 11 CONECT 10 9 CONECT 11 9 48 CONECT 12 2 13 23 49 CONECT 13 12 14 50 51 CONECT 14 13 15 16 52 CONECT 15 14 53 CONECT 16 14 17 18 23 CONECT 17 16 54 55 56 CONECT 18 16 19 36 CONECT 19 18 20 25 CONECT 20 19 21 57 58 CONECT 21 20 22 23 59 CONECT 22 21 60 CONECT 23 21 24 12 16 CONECT 24 23 61 62 63 CONECT 25 19 26 27 34 CONECT 26 25 64 65 66 CONECT 27 25 28 67 68 CONECT 28 27 29 69 70 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 33 34 CONECT 32 31 71 72 73 CONECT 33 31 74 75 76 CONECT 34 31 35 25 77 CONECT 35 34 36 78 79 CONECT 36 35 37 18 CONECT 37 36 CONECT 38 1 CONECT 39 1 CONECT 40 1 CONECT 41 3 CONECT 42 6 CONECT 43 6 CONECT 44 7 CONECT 45 8 CONECT 46 8 CONECT 47 8 CONECT 48 11 CONECT 49 12 CONECT 50 13 CONECT 51 13 CONECT 52 14 CONECT 53 15 CONECT 54 17 CONECT 55 17 CONECT 56 17 CONECT 57 20 CONECT 58 20 CONECT 59 21 CONECT 60 22 CONECT 61 24 CONECT 62 24 CONECT 63 24 CONECT 64 26 CONECT 65 26 CONECT 66 26 CONECT 67 27 CONECT 68 27 CONECT 69 28 CONECT 70 28 CONECT 71 32 CONECT 72 32 CONECT 73 32 CONECT 74 33 CONECT 75 33 CONECT 76 33 CONECT 77 34 CONECT 78 35 CONECT 79 35 MASTER 0 0 0 0 0 0 0 0 79 0 164 0 END SMILES for NP0020109 (Gibbosic acid K)[H]OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(/C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]([H])(O[H])[C@]2(C3=C(C([H])([H])[C@]([H])(O[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] INCHI for NP0020109 (Gibbosic acid K)InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-24(35)30(7)25-19(13-23(34)29(18,30)6)28(5)9-8-22(33)27(3,4)21(28)14-20(25)32/h10,16,18,21,23-24,34-35H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10+/t16-,18+,21-,23-,24+,28+,29-,30-/m0/s1 3D Structure for NP0020109 (Gibbosic acid K) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H42O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 514.6590 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 514.29305 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,5E)-6-[(2S,7R,11R,12R,14R,15R,16S)-12,16-dihydroxy-2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxohept-5-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,5E)-6-[(2S,7R,11R,12R,14R,15R,16S)-12,16-dihydroxy-2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxohept-5-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@@H](CC(=O)\C=C(/C)[C@H]1C[C@@H](O)[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-24(35)30(7)25-19(13-23(34)29(18,30)6)28(5)9-8-22(33)27(3,4)21(28)14-20(25)32/h10,16,18,21,23-24,34-35H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10+/t16-,18+,21-,23-,24+,28+,29-,30-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YSBMLQVCOATJAG-BDSXUYNDSA-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 | NPA025425 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 145721188 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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