Showing metabocard for 3(S)-Hydroxy-docosa-7,10,13,16-all-cis-tetraenoyl-CoA (HMDB0060212)
Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2013-05-09 21:07:05 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 03:17:41 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0060212 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3(S)-Hydroxy-docosa-7,10,13,16-all-cis-tetraenoyl-CoA | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3(S)-Hydroxy-docosa-7,10,13,16-all-cis-tetraenoyl-CoA belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more. 3(S)-Hydroxy-docosa-7,10,13,16-all-cis-tetraenoyl-CoA is a strong basic compound (based on its pKa). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0060212 (3(S)-Hydroxy-docosa-7,10,13,16-all-cis-tetraenoyl-CoA)Mrv0541 05091314062D 72 74 0 0 0 0 999 V2000 -5.0429 18.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3486 16.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7895 17.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3129 17.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7728 16.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0429 16.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5028 15.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7728 14.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2327 14.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4226 14.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8825 13.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0724 13.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8023 14.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 14.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7222 15.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 16.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 16.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 17.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3424 17.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8825 17.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 18.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5986 17.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1386 16.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4382 17.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8981 17.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 18.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0796 20.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8391 17.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7348 21.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4663 22.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8023 18.8994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8898 20.6144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7884 16.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4521 18.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7910 22.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2144 20.4493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4921 20.0506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2990 16.0930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6129 22.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4409 21.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4889 15.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0585 21.2594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5690 16.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9630 23.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 17.4962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9488 16.5607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0849 21.9004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9128 21.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1886 23.0705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6222 21.8617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 19.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 16.0930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1821 19.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9614 20.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8391 15.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2188 15.1575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3091 19.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9509 18.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8700 18.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1554 18.7129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8435 20.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6988 18.3175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1397 18.8576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8096 19.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6492 17.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2398 21.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3900 19.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1893 19.3671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6300 18.9110 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.9994 19.5230 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.9193 18.5876 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 17.8080 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 2 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 23 22 1 0 0 0 0 25 24 1 0 0 0 0 31 21 1 0 0 0 0 31 26 1 0 0 0 0 32 27 1 6 0 0 0 33 22 1 0 0 0 0 34 26 1 0 0 0 0 37 32 1 0 0 0 0 37 36 1 0 0 0 0 39 35 2 0 0 0 0 40 35 1 0 0 0 0 41 38 1 0 0 0 0 42 36 1 0 0 0 0 43 2 1 0 0 0 0 43 3 1 0 0 0 0 43 28 1 0 0 0 0 43 38 1 0 0 0 0 44 39 1 0 0 0 0 45 24 1 4 0 0 0 45 33 2 0 0 0 0 46 23 1 4 0 0 0 46 41 2 0 0 0 0 47 29 2 0 0 0 0 47 39 1 0 0 0 0 48 29 1 0 0 0 0 48 40 2 0 0 0 0 49 30 2 0 0 0 0 49 35 1 0 0 0 0 50 30 1 0 0 0 0 50 40 1 0 0 0 0 42 50 1 6 0 0 0 31 51 1 6 0 0 0 52 33 1 0 0 0 0 53 34 2 0 0 0 0 36 54 1 6 0 0 0 38 55 1 1 0 0 0 56 41 1 0 0 0 0 64 27 1 0 0 0 0 65 28 1 0 0 0 0 66 32 1 0 0 0 0 66 42 1 0 0 0 0 37 67 1 6 0 0 0 69 57 1 0 0 0 0 69 58 1 0 0 0 0 69 59 2 0 0 0 0 69 67 1 0 0 0 0 70 60 1 0 0 0 0 70 61 2 0 0 0 0 70 64 1 0 0 0 0 70 68 1 0 0 0 0 71 62 1 0 0 0 0 71 63 2 0 0 0 0 71 65 1 0 0 0 0 71 68 1 0 0 0 0 72 25 1 0 0 0 0 72 34 1 0 0 0 0 M END 3D MOL for HMDB0060212 (3(S)-Hydroxy-docosa-7,10,13,16-all-cis-tetraenoyl-CoA)HMDB0060212 RDKit 3D 3(S)-Hydroxy-docosa-7,10,13,16-all-cis-tetraenoyl-CoA 142144 0 0 0 0 0 0 0 0999 V2000 17.9931 -0.2916 3.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9495 0.2446 2.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6435 0.1898 3.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5016 0.7039 2.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0055 0.1128 1.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8304 -0.0022 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5779 0.6617 -0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4901 1.5590 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4578 1.3899 -1.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1637 0.4557 -2.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8659 -0.7827 -3.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1758 -2.0701 -2.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9390 -2.2608 -2.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9748 -1.2271 -2.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8612 -1.0227 -3.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6081 -1.1716 -2.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0918 -1.5526 -1.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2527 -0.3796 -0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1305 0.8287 -0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3424 1.9913 -0.2731 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1411 3.0897 -0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4656 1.6844 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7548 2.9001 1.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0455 4.0324 1.0501 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 2.6442 2.5624 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 0.9661 2.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9087 0.9134 1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3554 -0.3397 0.7768 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2980 -0.8430 1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 -2.1461 0.7586 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5891 -0.1748 2.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9767 0.0367 1.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9043 0.8597 0.4641 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 0.7524 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 1.7665 -1.6696 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1400 -0.4103 -1.1613 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5732 -0.8621 -2.3472 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5846 -0.0474 -1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3109 -1.2968 -1.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7064 1.0930 -2.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2096 0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5437 0.5930 -0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1977 0.8971 1.4088 P 0 0 0 0 0 5 0 0 0 0 0 0 -6.6071 -0.1349 2.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8904 2.4536 1.9637 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8590 0.5806 1.3319 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5565 1.1999 -0.0718 P 0 0 0 0 0 5 0 0 0 0 0 0 -9.8075 2.6751 0.1838 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5586 1.0599 -1.4105 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0430 0.4287 -0.3056 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2409 0.0614 -1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5281 -0.6059 -1.8862 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.6530 0.1636 -1.5824 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7436 -0.6893 -1.6818 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.7936 -0.3469 -0.7455 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.9762 -0.9556 -0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7255 -0.4012 0.3176 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.0121 0.6027 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2645 1.4942 1.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5222 1.4253 2.5688 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.2991 2.3757 2.2137 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.1216 2.3643 1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8569 1.5078 0.5315 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.8034 0.6109 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2322 -2.1065 -1.4696 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.0211 -2.6882 -0.5122 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8050 -1.8200 -0.9993 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.9036 -1.4620 0.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9116 -2.3519 1.3428 P 0 0 0 0 0 5 0 0 0 0 0 0 -10.5294 -2.5886 0.7572 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7264 -1.5424 2.8391 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5388 -3.8703 1.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5028 -1.0431 4.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8349 -0.7206 3.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3442 0.5840 4.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2386 1.2909 2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0550 -0.3428 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7118 0.8083 4.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4416 -0.8788 3.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6058 0.6526 3.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6926 1.8345 2.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7439 -0.9983 1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9383 0.4587 1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6971 -0.6822 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3488 0.4769 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9722 1.8298 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9773 2.6190 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6942 2.2600 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2599 0.6649 -3.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7094 -0.8276 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4474 -0.7122 -3.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7918 -2.9977 -3.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5843 -3.3358 -2.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4202 -1.7437 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3291 -0.3417 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0819 -0.7298 -4.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8204 -0.9911 -3.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7494 -1.9412 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3444 -2.4147 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4954 -0.1574 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7899 -0.6591 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9951 0.6013 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5408 1.1616 -1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6320 2.2496 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3942 3.5615 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0908 1.3228 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7466 0.8835 0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 0.7616 3.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5215 0.1939 2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1053 1.7119 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 1.3521 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4148 -2.2348 -0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7356 -0.7148 3.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1542 0.8136 2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 0.5659 2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4224 -0.9898 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 2.7264 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0752 -1.2661 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6338 -0.5743 -2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4120 -1.9850 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6917 -1.8162 -2.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3084 -1.0214 -2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5134 2.0582 -1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6867 1.0933 -2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9102 0.9881 -3.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0307 -0.6420 0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6971 1.0991 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7361 2.7884 2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4941 0.0949 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4259 -0.6818 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1183 0.9167 -2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6231 -0.9897 -2.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1538 -0.5692 -2.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2878 -1.7869 -1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.9823 2.2863 2.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.0516 0.5347 2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3856 3.0991 1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2044 -2.6707 -2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0846 -3.6654 -0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1145 -2.6395 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1373 -0.6421 2.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3164 -4.0451 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 3 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 2 3 34 35 1 0 34 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 43 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 47 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 59 60 1 0 59 61 1 0 61 62 2 0 62 63 1 0 63 64 2 0 54 65 1 0 65 66 1 0 65 67 1 0 67 68 1 0 68 69 1 0 69 70 2 0 69 71 1 0 69 72 1 0 67 52 1 0 64 55 1 0 64 58 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 0 2 77 1 0 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 5 82 1 0 5 83 1 0 6 84 1 0 7 85 1 0 8 86 1 0 8 87 1 0 9 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 12 92 1 0 13 93 1 0 14 94 1 0 14 95 1 0 15 96 1 0 16 97 1 0 17 98 1 0 17 99 1 0 18100 1 0 18101 1 0 19102 1 0 19103 1 0 20104 1 6 21105 1 0 22106 1 0 22107 1 0 26108 1 0 26109 1 0 27110 1 0 27111 1 0 30112 1 0 31113 1 0 31114 1 0 32115 1 0 32116 1 0 35117 1 0 36118 1 1 37119 1 0 39120 1 0 39121 1 0 39122 1 0 40123 1 0 40124 1 0 40125 1 0 41126 1 0 41127 1 0 45128 1 0 49129 1 0 51130 1 0 51131 1 0 52132 1 6 54133 1 6 56134 1 0 60135 1 0 60136 1 0 62137 1 0 65138 1 6 66139 1 0 67140 1 1 71141 1 0 72142 1 0 M END 3D SDF for HMDB0060212 (3(S)-Hydroxy-docosa-7,10,13,16-all-cis-tetraenoyl-CoA)Mrv0541 05091314062D 72 74 0 0 0 0 999 V2000 -5.0429 18.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3486 16.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7895 17.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3129 17.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7728 16.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0429 16.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5028 15.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7728 14.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2327 14.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4226 14.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8825 13.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0724 13.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8023 14.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 14.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7222 15.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 16.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 16.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 17.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3424 17.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8825 17.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 18.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5986 17.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1386 16.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4382 17.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8981 17.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 18.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0796 20.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8391 17.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7348 21.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4663 22.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8023 18.8994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8898 20.6144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7884 16.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4521 18.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7910 22.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2144 20.4493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4921 20.0506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2990 16.0930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6129 22.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4409 21.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4889 15.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0585 21.2594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5690 16.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9630 23.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 17.4962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9488 16.5607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0849 21.9004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9128 21.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1886 23.0705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6222 21.8617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 19.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 16.0930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1821 19.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9614 20.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8391 15.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2188 15.1575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3091 19.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9509 18.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8700 18.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1554 18.7129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8435 20.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6988 18.3175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1397 18.8576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8096 19.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6492 17.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2398 21.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3900 19.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1893 19.3671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6300 18.9110 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.9994 19.5230 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.9193 18.5876 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 17.8080 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 2 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 23 22 1 0 0 0 0 25 24 1 0 0 0 0 31 21 1 0 0 0 0 31 26 1 0 0 0 0 32 27 1 6 0 0 0 33 22 1 0 0 0 0 34 26 1 0 0 0 0 37 32 1 0 0 0 0 37 36 1 0 0 0 0 39 35 2 0 0 0 0 40 35 1 0 0 0 0 41 38 1 0 0 0 0 42 36 1 0 0 0 0 43 2 1 0 0 0 0 43 3 1 0 0 0 0 43 28 1 0 0 0 0 43 38 1 0 0 0 0 44 39 1 0 0 0 0 45 24 1 4 0 0 0 45 33 2 0 0 0 0 46 23 1 4 0 0 0 46 41 2 0 0 0 0 47 29 2 0 0 0 0 47 39 1 0 0 0 0 48 29 1 0 0 0 0 48 40 2 0 0 0 0 49 30 2 0 0 0 0 49 35 1 0 0 0 0 50 30 1 0 0 0 0 50 40 1 0 0 0 0 42 50 1 6 0 0 0 31 51 1 6 0 0 0 52 33 1 0 0 0 0 53 34 2 0 0 0 0 36 54 1 6 0 0 0 38 55 1 1 0 0 0 56 41 1 0 0 0 0 64 27 1 0 0 0 0 65 28 1 0 0 0 0 66 32 1 0 0 0 0 66 42 1 0 0 0 0 37 67 1 6 0 0 0 69 57 1 0 0 0 0 69 58 1 0 0 0 0 69 59 2 0 0 0 0 69 67 1 0 0 0 0 70 60 1 0 0 0 0 70 61 2 0 0 0 0 70 64 1 0 0 0 0 70 68 1 0 0 0 0 71 62 1 0 0 0 0 71 63 2 0 0 0 0 71 65 1 0 0 0 0 71 68 1 0 0 0 0 72 25 1 0 0 0 0 72 34 1 0 0 0 0 M END > <DATABASE_ID> HMDB0060212 > <DATABASE_NAME> hmdb > <SMILES> CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 > <INCHI_IDENTIFIER> InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,17-18,29-32,36-38,42,51,54-55H,4-7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b9-8-,12-11-,15-14-,18-17-/t31-,32-,36+,37+,38-,42-/m0/s1 > <INCHI_KEY> JHXLRLHTJYMVBK-QHMZZPIESA-N > <FORMULA> C43H70N7O18P3S > <MOLECULAR_WEIGHT> 1098.038 > <EXACT_MASS> 1097.371088697 > <JCHEM_ACCEPTOR_COUNT> 20 > <JCHEM_AVERAGE_POLARIZABILITY> 108.22225942687854 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 10 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3S,7Z,10Z,13Z,16Z)-3-hydroxydocosa-7,10,13,16-tetraenoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid > <ALOGPS_LOGP> 3.43 > <JCHEM_LOGP> 2.183281967955927 > <ALOGPS_LOGS> -4.04 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 1.903364127393674 > <JCHEM_PKA_STRONGEST_ACIDIC> 0.8207265453758312 > <JCHEM_PKA_STRONGEST_BASIC> 4.793132634710575 > <JCHEM_POLAR_SURFACE_AREA> 390.8400000000001 > <JCHEM_REFRACTIVITY> 271.2792000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 36 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.91e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-4-[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(3S,7Z,10Z,13Z,16Z)-3-hydroxydocosa-7,10,13,16-tetraenoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0060212 (3(S)-Hydroxy-docosa-7,10,13,16-all-cis-tetraenoyl-CoA)HMDB0060212 RDKit 3D 3(S)-Hydroxy-docosa-7,10,13,16-all-cis-tetraenoyl-CoA 142144 0 0 0 0 0 0 0 0999 V2000 17.9931 -0.2916 3.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9495 0.2446 2.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6435 0.1898 3.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5016 0.7039 2.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0055 0.1128 1.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8304 -0.0022 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5779 0.6617 -0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4901 1.5590 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4578 1.3899 -1.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1637 0.4557 -2.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8659 -0.7827 -3.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1758 -2.0701 -2.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9390 -2.2608 -2.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9748 -1.2271 -2.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8612 -1.0227 -3.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6081 -1.1716 -2.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0918 -1.5526 -1.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2527 -0.3796 -0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1305 0.8287 -0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3424 1.9913 -0.2731 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1411 3.0897 -0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4656 1.6844 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7548 2.9001 1.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0455 4.0324 1.0501 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 2.6442 2.5624 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 0.9661 2.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9087 0.9134 1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3554 -0.3397 0.7768 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2980 -0.8430 1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 -2.1461 0.7586 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5891 -0.1748 2.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9767 0.0367 1.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9043 0.8597 0.4641 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 0.7524 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 1.7665 -1.6696 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1400 -0.4103 -1.1613 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5732 -0.8621 -2.3472 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5846 -0.0474 -1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3109 -1.2968 -1.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7064 1.0930 -2.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2096 0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5437 0.5930 -0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1977 0.8971 1.4088 P 0 0 0 0 0 5 0 0 0 0 0 0 -6.6071 -0.1349 2.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8904 2.4536 1.9637 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8590 0.5806 1.3319 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5565 1.1999 -0.0718 P 0 0 0 0 0 5 0 0 0 0 0 0 -9.8075 2.6751 0.1838 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5586 1.0599 -1.4105 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0430 0.4287 -0.3056 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2409 0.0614 -1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5281 -0.6059 -1.8862 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.6530 0.1636 -1.5824 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7436 -0.6893 -1.6818 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.7936 -0.3469 -0.7455 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.9762 -0.9556 -0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7255 -0.4012 0.3176 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.0121 0.6027 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2645 1.4942 1.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5222 1.4253 2.5688 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.2991 2.3757 2.2137 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.1216 2.3643 1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8569 1.5078 0.5315 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.8034 0.6109 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2322 -2.1065 -1.4696 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.0211 -2.6882 -0.5122 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8050 -1.8200 -0.9993 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.9036 -1.4620 0.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9116 -2.3519 1.3428 P 0 0 0 0 0 5 0 0 0 0 0 0 -10.5294 -2.5886 0.7572 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7264 -1.5424 2.8391 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5388 -3.8703 1.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5028 -1.0431 4.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8349 -0.7206 3.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3442 0.5840 4.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2386 1.2909 2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0550 -0.3428 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7118 0.8083 4.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4416 -0.8788 3.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6058 0.6526 3.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6926 1.8345 2.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7439 -0.9983 1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9383 0.4587 1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6971 -0.6822 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3488 0.4769 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9722 1.8298 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9773 2.6190 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6942 2.2600 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2599 0.6649 -3.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7094 -0.8276 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4474 -0.7122 -3.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7918 -2.9977 -3.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5843 -3.3358 -2.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4202 -1.7437 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3291 -0.3417 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0819 -0.7298 -4.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8204 -0.9911 -3.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7494 -1.9412 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3444 -2.4147 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4954 -0.1574 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7899 -0.6591 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9951 0.6013 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5408 1.1616 -1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6320 2.2496 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3942 3.5615 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0908 1.3228 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7466 0.8835 0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 0.7616 3.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5215 0.1939 2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1053 1.7119 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 1.3521 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4148 -2.2348 -0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7356 -0.7148 3.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1542 0.8136 2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 0.5659 2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4224 -0.9898 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 2.7264 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0752 -1.2661 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6338 -0.5743 -2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4120 -1.9850 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6917 -1.8162 -2.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3084 -1.0214 -2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5134 2.0582 -1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6867 1.0933 -2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9102 0.9881 -3.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0307 -0.6420 0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6971 1.0991 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7361 2.7884 2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4941 0.0949 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4259 -0.6818 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1183 0.9167 -2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6231 -0.9897 -2.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1538 -0.5692 -2.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2878 -1.7869 -1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.9823 2.2863 2.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.0516 0.5347 2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3856 3.0991 1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2044 -2.6707 -2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0846 -3.6654 -0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1145 -2.6395 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1373 -0.6421 2.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3164 -4.0451 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 3 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 2 3 34 35 1 0 34 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 43 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 47 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 59 60 1 0 59 61 1 0 61 62 2 0 62 63 1 0 63 64 2 0 54 65 1 0 65 66 1 0 65 67 1 0 67 68 1 0 68 69 1 0 69 70 2 0 69 71 1 0 69 72 1 0 67 52 1 0 64 55 1 0 64 58 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 0 2 77 1 0 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 5 82 1 0 5 83 1 0 6 84 1 0 7 85 1 0 8 86 1 0 8 87 1 0 9 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 12 92 1 0 13 93 1 0 14 94 1 0 14 95 1 0 15 96 1 0 16 97 1 0 17 98 1 0 17 99 1 0 18100 1 0 18101 1 0 19102 1 0 19103 1 0 20104 1 6 21105 1 0 22106 1 0 22107 1 0 26108 1 0 26109 1 0 27110 1 0 27111 1 0 30112 1 0 31113 1 0 31114 1 0 32115 1 0 32116 1 0 35117 1 0 36118 1 1 37119 1 0 39120 1 0 39121 1 0 39122 1 0 40123 1 0 40124 1 0 40125 1 0 41126 1 0 41127 1 0 45128 1 0 49129 1 0 51130 1 0 51131 1 0 52132 1 6 54133 1 6 56134 1 0 60135 1 0 60136 1 0 62137 1 0 65138 1 6 66139 1 0 67140 1 1 71141 1 0 72142 1 0 M END PDB for HMDB0060212 (3(S)-Hydroxy-docosa-7,10,13,16-all-cis-tetraenoyl-CoA)HEADER PROTEIN 09-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 09-MAY-13 0 HETATM 1 C UNK 0 -9.413 34.115 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 13.717 30.991 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 10.807 32.000 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.917 32.660 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -8.909 31.496 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -9.413 30.040 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -8.405 28.876 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.909 27.421 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -7.901 26.257 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.389 26.548 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.381 25.384 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.868 25.675 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.364 27.130 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.852 27.421 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.348 28.876 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.356 30.040 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.852 31.496 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.860 32.660 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.372 32.369 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.381 33.533 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.877 34.988 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 6.717 31.787 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 7.725 30.622 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 2.685 32.369 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 1.676 33.533 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.356 34.115 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 18.815 38.189 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 12.766 32.951 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 27.505 39.486 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 23.270 42.321 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.364 35.279 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 20.328 38.480 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 5.205 31.496 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.844 34.406 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 25.743 42.013 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 22.800 38.172 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 21.452 37.428 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 11.758 30.040 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 27.277 42.144 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 25.090 40.618 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 10.246 29.749 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 22.509 39.684 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 12.262 31.496 0.000 0.00 0.00 C+0 HETATM 44 N UNK 0 27.931 43.538 0.000 0.00 0.00 N+0 HETATM 45 N UNK 0 4.197 32.660 0.000 0.00 0.00 N+0 HETATM 46 N UNK 0 9.238 30.913 0.000 0.00 0.00 N+0 HETATM 47 N UNK 0 28.158 40.881 0.000 0.00 0.00 N+0 HETATM 48 N UNK 0 25.971 39.355 0.000 0.00 0.00 N+0 HETATM 49 N UNK 0 24.619 43.065 0.000 0.00 0.00 N+0 HETATM 50 N UNK 0 23.561 40.809 0.000 0.00 0.00 N+0 HETATM 51 O UNK 0 -2.860 36.734 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 4.701 30.040 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -0.340 35.861 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 24.195 37.519 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 12.766 28.876 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 9.742 28.294 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 19.244 36.719 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 20.442 33.882 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 18.424 34.702 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 17.090 34.931 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 16.508 37.955 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 16.238 34.193 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 13.327 35.201 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 18.311 36.734 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 14.279 33.242 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 20.981 39.875 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 21.261 35.900 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 15.287 36.152 0.000 0.00 0.00 O+0 HETATM 69 P UNK 0 19.843 35.301 0.000 0.00 0.00 P+0 HETATM 70 P UNK 0 16.799 36.443 0.000 0.00 0.00 P+0 HETATM 71 P UNK 0 14.783 34.697 0.000 0.00 0.00 P+0 HETATM 72 S UNK 0 0.164 33.242 0.000 0.00 0.00 S+0 CONECT 1 4 CONECT 2 43 CONECT 3 43 CONECT 4 1 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 31 CONECT 22 23 33 CONECT 23 22 46 CONECT 24 25 45 CONECT 25 24 72 CONECT 26 31 34 CONECT 27 32 64 CONECT 28 43 65 CONECT 29 47 48 CONECT 30 49 50 CONECT 31 21 26 51 CONECT 32 27 37 66 CONECT 33 22 45 52 CONECT 34 26 53 72 CONECT 35 39 40 49 CONECT 36 37 42 54 CONECT 37 32 36 67 CONECT 38 41 43 55 CONECT 39 35 44 47 CONECT 40 35 48 50 CONECT 41 38 46 56 CONECT 42 36 50 66 CONECT 43 2 3 28 38 CONECT 44 39 CONECT 45 24 33 CONECT 46 23 41 CONECT 47 29 39 CONECT 48 29 40 CONECT 49 30 35 CONECT 50 30 40 42 CONECT 51 31 CONECT 52 33 CONECT 53 34 CONECT 54 36 CONECT 55 38 CONECT 56 41 CONECT 57 69 CONECT 58 69 CONECT 59 69 CONECT 60 70 CONECT 61 70 CONECT 62 71 CONECT 63 71 CONECT 64 27 70 CONECT 65 28 71 CONECT 66 32 42 CONECT 67 37 69 CONECT 68 70 71 CONECT 69 57 58 59 67 CONECT 70 60 61 64 68 CONECT 71 62 63 65 68 CONECT 72 25 34 MASTER 0 0 0 0 0 0 0 0 72 0 148 0 END 3D PDB for HMDB0060212 (3(S)-Hydroxy-docosa-7,10,13,16-all-cis-tetraenoyl-CoA)COMPND HMDB0060212 HETATM 1 C1 UNL 1 17.993 -0.292 3.930 1.00 0.00 C HETATM 2 C2 UNL 1 16.949 0.245 2.913 1.00 0.00 C HETATM 3 C3 UNL 1 15.644 0.190 3.601 1.00 0.00 C HETATM 4 C4 UNL 1 14.502 0.704 2.844 1.00 0.00 C HETATM 5 C5 UNL 1 14.005 0.113 1.600 1.00 0.00 C HETATM 6 C6 UNL 1 14.830 -0.002 0.421 1.00 0.00 C HETATM 7 C7 UNL 1 14.578 0.662 -0.733 1.00 0.00 C HETATM 8 C8 UNL 1 13.490 1.559 -0.963 1.00 0.00 C HETATM 9 C9 UNL 1 12.458 1.390 -1.946 1.00 0.00 C HETATM 10 C10 UNL 1 12.164 0.456 -2.808 1.00 0.00 C HETATM 11 C11 UNL 1 12.866 -0.783 -3.014 1.00 0.00 C HETATM 12 C12 UNL 1 12.176 -2.070 -2.922 1.00 0.00 C HETATM 13 C13 UNL 1 10.939 -2.261 -2.594 1.00 0.00 C HETATM 14 C14 UNL 1 9.975 -1.227 -2.230 1.00 0.00 C HETATM 15 C15 UNL 1 8.861 -1.023 -3.174 1.00 0.00 C HETATM 16 C16 UNL 1 7.608 -1.172 -2.822 1.00 0.00 C HETATM 17 C17 UNL 1 7.092 -1.553 -1.512 1.00 0.00 C HETATM 18 C18 UNL 1 6.253 -0.380 -0.978 1.00 0.00 C HETATM 19 C19 UNL 1 7.130 0.829 -0.798 1.00 0.00 C HETATM 20 C20 UNL 1 6.342 1.991 -0.273 1.00 0.00 C HETATM 21 O1 UNL 1 7.141 3.090 -0.065 1.00 0.00 O HETATM 22 C21 UNL 1 5.466 1.684 0.895 1.00 0.00 C HETATM 23 C22 UNL 1 4.755 2.900 1.396 1.00 0.00 C HETATM 24 O2 UNL 1 5.046 4.032 1.050 1.00 0.00 O HETATM 25 S1 UNL 1 3.397 2.644 2.562 1.00 0.00 S HETATM 26 C23 UNL 1 2.713 0.966 2.366 1.00 0.00 C HETATM 27 C24 UNL 1 1.909 0.913 1.066 1.00 0.00 C HETATM 28 N1 UNL 1 1.355 -0.340 0.777 1.00 0.00 N HETATM 29 C25 UNL 1 0.298 -0.843 1.226 1.00 0.00 C HETATM 30 O3 UNL 1 -0.026 -2.146 0.759 1.00 0.00 O HETATM 31 C26 UNL 1 -0.589 -0.175 2.177 1.00 0.00 C HETATM 32 C27 UNL 1 -1.977 0.037 1.570 1.00 0.00 C HETATM 33 N2 UNL 1 -1.904 0.860 0.464 1.00 0.00 N HETATM 34 C28 UNL 1 -2.351 0.752 -0.689 1.00 0.00 C HETATM 35 O4 UNL 1 -2.134 1.767 -1.670 1.00 0.00 O HETATM 36 C29 UNL 1 -3.140 -0.410 -1.161 1.00 0.00 C HETATM 37 O5 UNL 1 -2.573 -0.862 -2.347 1.00 0.00 O HETATM 38 C30 UNL 1 -4.585 -0.047 -1.358 1.00 0.00 C HETATM 39 C31 UNL 1 -5.311 -1.297 -1.868 1.00 0.00 C HETATM 40 C32 UNL 1 -4.706 1.093 -2.307 1.00 0.00 C HETATM 41 C33 UNL 1 -5.210 0.248 0.000 1.00 0.00 C HETATM 42 O6 UNL 1 -6.544 0.593 -0.113 1.00 0.00 O HETATM 43 P1 UNL 1 -7.198 0.897 1.409 1.00 0.00 P HETATM 44 O7 UNL 1 -6.607 -0.135 2.370 1.00 0.00 O HETATM 45 O8 UNL 1 -6.890 2.454 1.964 1.00 0.00 O HETATM 46 O9 UNL 1 -8.859 0.581 1.332 1.00 0.00 O HETATM 47 P2 UNL 1 -9.556 1.200 -0.072 1.00 0.00 P HETATM 48 O10 UNL 1 -9.808 2.675 0.184 1.00 0.00 O HETATM 49 O11 UNL 1 -8.559 1.060 -1.411 1.00 0.00 O HETATM 50 O12 UNL 1 -11.043 0.429 -0.306 1.00 0.00 O HETATM 51 C34 UNL 1 -11.241 0.061 -1.609 1.00 0.00 C HETATM 52 C35 UNL 1 -12.528 -0.606 -1.886 1.00 0.00 C HETATM 53 O13 UNL 1 -13.653 0.164 -1.582 1.00 0.00 O HETATM 54 C36 UNL 1 -14.744 -0.689 -1.682 1.00 0.00 C HETATM 55 N3 UNL 1 -15.794 -0.347 -0.745 1.00 0.00 N HETATM 56 C37 UNL 1 -16.976 -0.956 -0.658 1.00 0.00 C HETATM 57 N4 UNL 1 -17.725 -0.401 0.318 1.00 0.00 N HETATM 58 C38 UNL 1 -17.012 0.603 0.888 1.00 0.00 C HETATM 59 C39 UNL 1 -17.264 1.494 1.907 1.00 0.00 C HETATM 60 N5 UNL 1 -18.522 1.425 2.569 1.00 0.00 N HETATM 61 N6 UNL 1 -16.299 2.376 2.214 1.00 0.00 N HETATM 62 C40 UNL 1 -15.122 2.364 1.524 1.00 0.00 C HETATM 63 N7 UNL 1 -14.857 1.508 0.532 1.00 0.00 N HETATM 64 C41 UNL 1 -15.803 0.611 0.198 1.00 0.00 C HETATM 65 C42 UNL 1 -14.232 -2.107 -1.470 1.00 0.00 C HETATM 66 O14 UNL 1 -15.021 -2.688 -0.512 1.00 0.00 O HETATM 67 C43 UNL 1 -12.805 -1.820 -0.999 1.00 0.00 C HETATM 68 O15 UNL 1 -12.904 -1.462 0.336 1.00 0.00 O HETATM 69 P3 UNL 1 -11.912 -2.352 1.343 1.00 0.00 P HETATM 70 O16 UNL 1 -10.529 -2.589 0.757 1.00 0.00 O HETATM 71 O17 UNL 1 -11.726 -1.542 2.839 1.00 0.00 O HETATM 72 O18 UNL 1 -12.539 -3.870 1.736 1.00 0.00 O HETATM 73 H1 UNL 1 17.503 -1.043 4.571 1.00 0.00 H HETATM 74 H2 UNL 1 18.835 -0.721 3.361 1.00 0.00 H HETATM 75 H3 UNL 1 18.344 0.584 4.492 1.00 0.00 H HETATM 76 H4 UNL 1 17.239 1.291 2.653 1.00 0.00 H HETATM 77 H5 UNL 1 17.055 -0.343 2.006 1.00 0.00 H HETATM 78 H6 UNL 1 15.712 0.808 4.554 1.00 0.00 H HETATM 79 H7 UNL 1 15.442 -0.879 3.933 1.00 0.00 H HETATM 80 H8 UNL 1 13.606 0.653 3.586 1.00 0.00 H HETATM 81 H9 UNL 1 14.693 1.835 2.720 1.00 0.00 H HETATM 82 H10 UNL 1 13.744 -0.998 1.899 1.00 0.00 H HETATM 83 H11 UNL 1 12.938 0.459 1.370 1.00 0.00 H HETATM 84 H12 UNL 1 15.697 -0.682 0.399 1.00 0.00 H HETATM 85 H13 UNL 1 15.349 0.477 -1.521 1.00 0.00 H HETATM 86 H14 UNL 1 12.972 1.830 0.028 1.00 0.00 H HETATM 87 H15 UNL 1 13.977 2.619 -1.163 1.00 0.00 H HETATM 88 H16 UNL 1 11.694 2.260 -2.014 1.00 0.00 H HETATM 89 H17 UNL 1 11.260 0.665 -3.499 1.00 0.00 H HETATM 90 H18 UNL 1 13.709 -0.828 -2.253 1.00 0.00 H HETATM 91 H19 UNL 1 13.447 -0.712 -3.985 1.00 0.00 H HETATM 92 H20 UNL 1 12.792 -2.998 -3.158 1.00 0.00 H HETATM 93 H21 UNL 1 10.584 -3.336 -2.597 1.00 0.00 H HETATM 94 H22 UNL 1 9.420 -1.744 -1.310 1.00 0.00 H HETATM 95 H23 UNL 1 10.329 -0.342 -1.707 1.00 0.00 H HETATM 96 H24 UNL 1 9.082 -0.730 -4.234 1.00 0.00 H HETATM 97 H25 UNL 1 6.820 -0.991 -3.597 1.00 0.00 H HETATM 98 H26 UNL 1 7.749 -1.941 -0.756 1.00 0.00 H HETATM 99 H27 UNL 1 6.344 -2.415 -1.694 1.00 0.00 H HETATM 100 H28 UNL 1 5.495 -0.157 -1.746 1.00 0.00 H HETATM 101 H29 UNL 1 5.790 -0.659 -0.014 1.00 0.00 H HETATM 102 H30 UNL 1 7.995 0.601 -0.113 1.00 0.00 H HETATM 103 H31 UNL 1 7.541 1.162 -1.794 1.00 0.00 H HETATM 104 H32 UNL 1 5.632 2.250 -1.131 1.00 0.00 H HETATM 105 H33 UNL 1 7.394 3.562 -0.901 1.00 0.00 H HETATM 106 H34 UNL 1 6.091 1.323 1.752 1.00 0.00 H HETATM 107 H35 UNL 1 4.747 0.884 0.646 1.00 0.00 H HETATM 108 H36 UNL 1 2.078 0.762 3.239 1.00 0.00 H HETATM 109 H37 UNL 1 3.521 0.194 2.359 1.00 0.00 H HETATM 110 H38 UNL 1 1.105 1.712 1.201 1.00 0.00 H HETATM 111 H39 UNL 1 2.515 1.352 0.219 1.00 0.00 H HETATM 112 H40 UNL 1 -0.415 -2.235 -0.164 1.00 0.00 H HETATM 113 H41 UNL 1 -0.736 -0.715 3.129 1.00 0.00 H HETATM 114 H42 UNL 1 -0.154 0.814 2.463 1.00 0.00 H HETATM 115 H43 UNL 1 -2.589 0.566 2.369 1.00 0.00 H HETATM 116 H44 UNL 1 -2.422 -0.990 1.414 1.00 0.00 H HETATM 117 H45 UNL 1 -2.007 2.726 -1.303 1.00 0.00 H HETATM 118 H46 UNL 1 -3.075 -1.266 -0.450 1.00 0.00 H HETATM 119 H47 UNL 1 -1.634 -0.574 -2.364 1.00 0.00 H HETATM 120 H48 UNL 1 -5.412 -1.985 -0.995 1.00 0.00 H HETATM 121 H49 UNL 1 -4.692 -1.816 -2.619 1.00 0.00 H HETATM 122 H50 UNL 1 -6.308 -1.021 -2.274 1.00 0.00 H HETATM 123 H51 UNL 1 -4.513 2.058 -1.813 1.00 0.00 H HETATM 124 H52 UNL 1 -5.687 1.093 -2.833 1.00 0.00 H HETATM 125 H53 UNL 1 -3.910 0.988 -3.087 1.00 0.00 H HETATM 126 H54 UNL 1 -5.031 -0.642 0.644 1.00 0.00 H HETATM 127 H55 UNL 1 -4.697 1.099 0.506 1.00 0.00 H HETATM 128 H56 UNL 1 -7.736 2.788 2.383 1.00 0.00 H HETATM 129 H57 UNL 1 -8.494 0.095 -1.643 1.00 0.00 H HETATM 130 H58 UNL 1 -10.426 -0.682 -1.855 1.00 0.00 H HETATM 131 H59 UNL 1 -11.118 0.917 -2.302 1.00 0.00 H HETATM 132 H60 UNL 1 -12.623 -0.990 -2.932 1.00 0.00 H HETATM 133 H61 UNL 1 -15.154 -0.569 -2.709 1.00 0.00 H HETATM 134 H62 UNL 1 -17.288 -1.787 -1.292 1.00 0.00 H HETATM 135 H63 UNL 1 -18.982 2.286 2.977 1.00 0.00 H HETATM 136 H64 UNL 1 -19.052 0.535 2.687 1.00 0.00 H HETATM 137 H65 UNL 1 -14.386 3.099 1.821 1.00 0.00 H HETATM 138 H66 UNL 1 -14.204 -2.671 -2.425 1.00 0.00 H HETATM 139 H67 UNL 1 -15.085 -3.665 -0.672 1.00 0.00 H HETATM 140 H68 UNL 1 -12.114 -2.640 -1.200 1.00 0.00 H HETATM 141 H69 UNL 1 -12.137 -0.642 2.830 1.00 0.00 H HETATM 142 H70 UNL 1 -13.316 -4.045 1.147 1.00 0.00 H CONECT 1 2 73 74 75 CONECT 2 3 76 77 CONECT 3 4 78 79 CONECT 4 5 80 81 CONECT 5 6 82 83 CONECT 6 7 7 84 CONECT 7 8 85 CONECT 8 9 86 87 CONECT 9 10 10 88 CONECT 10 11 89 CONECT 11 12 90 91 CONECT 12 13 13 92 CONECT 13 14 93 CONECT 14 15 94 95 CONECT 15 16 16 96 CONECT 16 17 97 CONECT 17 18 98 99 CONECT 18 19 100 101 CONECT 19 20 102 103 CONECT 20 21 22 104 CONECT 21 105 CONECT 22 23 106 107 CONECT 23 24 24 25 CONECT 25 26 CONECT 26 27 108 109 CONECT 27 28 110 111 CONECT 28 29 29 CONECT 29 30 31 CONECT 30 112 CONECT 31 32 113 114 CONECT 32 33 115 116 CONECT 33 34 34 CONECT 34 35 36 CONECT 35 117 CONECT 36 37 38 118 CONECT 37 119 CONECT 38 39 40 41 CONECT 39 120 121 122 CONECT 40 123 124 125 CONECT 41 42 126 127 CONECT 42 43 CONECT 43 44 44 45 46 CONECT 45 128 CONECT 46 47 CONECT 47 48 48 49 50 CONECT 49 129 CONECT 50 51 CONECT 51 52 130 131 CONECT 52 53 67 132 CONECT 53 54 CONECT 54 55 65 133 CONECT 55 56 64 CONECT 56 57 57 134 CONECT 57 58 CONECT 58 59 59 64 CONECT 59 60 61 CONECT 60 135 136 CONECT 61 62 62 CONECT 62 63 137 CONECT 63 64 64 CONECT 65 66 67 138 CONECT 66 139 CONECT 67 68 140 CONECT 68 69 CONECT 69 70 70 71 72 CONECT 71 141 CONECT 72 142 END SMILES for HMDB0060212 (3(S)-Hydroxy-docosa-7,10,13,16-all-cis-tetraenoyl-CoA)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 INCHI for HMDB0060212 (3(S)-Hydroxy-docosa-7,10,13,16-all-cis-tetraenoyl-CoA)InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,17-18,29-32,36-38,42,51,54-55H,4-7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b9-8-,12-11-,15-14-,18-17-/t31-,32-,36+,37+,38-,42-/m0/s1 3D Structure for HMDB0060212 (3(S)-Hydroxy-docosa-7,10,13,16-all-cis-tetraenoyl-CoA) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C43H70N7O18P3S | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1098.038 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1097.371088697 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3S,7Z,10Z,13Z,16Z)-3-hydroxydocosa-7,10,13,16-tetraenoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-4-[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(3S,7Z,10Z,13Z,16Z)-3-hydroxydocosa-7,10,13,16-tetraenoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,17-18,29-32,36-38,42,51,54-55H,4-7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b9-8-,12-11-,15-14-,18-17-/t31-,32-,36+,37+,38-,42-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JHXLRLHTJYMVBK-QHMZZPIESA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Fatty Acyls | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Fatty acyl thioesters | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Very long-chain fatty acyl CoAs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations |
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Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB 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 | 131769888 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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