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Showing metabocard for cis,cis-11,14-Eicosadienoyl-CoA (HMDB0060188)
Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2013-05-09 21:03:10 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 03:17:40 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0060188 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | cis,cis-11,14-Eicosadienoyl-CoA | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | cis,cis-11,14-Eicosadienoyl-CoA belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. cis,cis-11,14-Eicosadienoyl-CoA is a strong basic compound (based on its pKa). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0060188 (cis,cis-11,14-Eicosadienoyl-CoA)Mrv0541 05091314032D 69 71 0 0 0 0 999 V2000 -4.4485 24.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3051 21.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6751 21.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5768 23.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9352 23.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0635 22.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4219 21.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5502 20.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9086 20.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 20.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4971 20.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7271 20.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5988 21.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1711 21.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8127 21.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 21.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2243 20.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9942 21.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 21.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8925 22.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5341 21.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5387 21.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1803 20.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3572 21.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7156 21.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3132 25.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6184 22.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7729 27.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2721 28.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0831 26.1462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7687 21.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 21.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6051 28.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4161 26.2173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7754 25.6975 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3618 20.8861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4018 28.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3923 27.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5918 20.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1198 26.9873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4901 21.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6146 29.5319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1271 21.5528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9502 21.1083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9857 28.1520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9762 27.1406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9128 28.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5685 27.6796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6404 20.2193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4324 22.8123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2132 26.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0034 20.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4635 19.7748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6779 25.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5778 23.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4364 23.9738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7113 23.9687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1186 25.5085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3316 23.4990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7017 23.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1849 25.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3884 22.8123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2959 26.9433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8194 24.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6450 24.4422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1279 24.4238 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.4149 24.7386 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.5167 23.6273 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.9456 21.4788 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 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 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 30 26 1 6 0 0 0 31 22 1 0 0 0 0 32 21 1 0 0 0 0 35 30 1 0 0 0 0 35 34 1 0 0 0 0 37 33 2 0 0 0 0 38 33 1 0 0 0 0 39 36 1 0 0 0 0 40 34 1 0 0 0 0 41 2 1 0 0 0 0 41 3 1 0 0 0 0 41 27 1 0 0 0 0 41 36 1 0 0 0 0 42 37 1 0 0 0 0 43 24 1 4 0 0 0 43 31 2 0 0 0 0 44 23 1 4 0 0 0 44 39 2 0 0 0 0 45 28 2 0 0 0 0 45 37 1 0 0 0 0 46 28 1 0 0 0 0 46 38 2 0 0 0 0 47 29 2 0 0 0 0 47 33 1 0 0 0 0 48 29 1 0 0 0 0 48 38 1 0 0 0 0 40 48 1 6 0 0 0 49 31 1 0 0 0 0 50 32 2 0 0 0 0 34 51 1 6 0 0 0 36 52 1 1 0 0 0 53 39 1 0 0 0 0 61 26 1 0 0 0 0 62 27 1 0 0 0 0 63 30 1 0 0 0 0 63 40 1 0 0 0 0 35 64 1 6 0 0 0 66 54 1 0 0 0 0 66 55 1 0 0 0 0 66 56 2 0 0 0 0 66 64 1 0 0 0 0 67 57 1 0 0 0 0 67 58 2 0 0 0 0 67 61 1 0 0 0 0 67 65 1 0 0 0 0 68 59 1 0 0 0 0 68 60 2 0 0 0 0 68 62 1 0 0 0 0 68 65 1 0 0 0 0 69 25 1 0 0 0 0 69 32 1 0 0 0 0 M END 3D MOL for HMDB0060188 (cis,cis-11,14-Eicosadienoyl-CoA)HMDB0060188 RDKit 3D cis,cis-11,14-Eicosadienoyl-CoA 139141 0 0 0 0 0 0 0 0999 V2000 -17.6411 1.9987 2.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4195 2.4943 1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3648 1.6106 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8370 0.1768 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7669 -0.7125 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5342 -0.6061 0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3647 -0.1713 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1380 0.2630 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2015 -0.4438 -1.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5045 -1.5079 -1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4631 -2.3353 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0723 -2.3522 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0562 -2.8964 -0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7001 -2.9600 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2041 -1.6133 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1441 -0.7070 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6151 0.6356 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2126 0.7326 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2171 0.3657 -1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2381 -1.0110 -1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 -1.9318 -0.7392 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2414 -1.4784 -3.2601 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9535 -0.1588 -4.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5286 0.3177 -4.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 0.8174 -3.1876 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7771 0.9932 -2.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1145 0.6624 -3.9244 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2823 1.5110 -1.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 0.4654 -0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7046 0.1540 -1.6940 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8093 -0.0595 -2.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 -0.4889 -3.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0819 0.0630 -1.3697 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6666 -1.2309 -1.4151 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0181 0.5078 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2211 -0.3815 0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 1.9138 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4575 0.4941 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3607 0.9125 1.9143 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8629 0.9566 2.6858 P 0 0 0 0 0 5 0 0 0 0 0 0 6.8578 2.2246 3.5457 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1257 1.1240 1.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0983 -0.3313 3.7286 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4791 -1.2225 3.4264 P 0 0 0 0 0 5 0 0 0 0 0 0 9.2142 -1.3847 4.7542 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0056 -2.7753 2.9527 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4254 -0.4630 2.2804 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5388 -1.1957 1.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3212 -0.4474 0.8930 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4595 -1.1453 0.4878 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2732 -0.2483 -0.1755 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6824 -0.5116 0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2978 -1.1353 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6312 -1.1579 0.8568 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8554 -0.5283 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9929 -0.2323 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2709 -0.6280 -0.5543 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9126 0.4287 -2.2016 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7111 0.8167 -2.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6079 0.5409 -1.9955 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6431 -0.1239 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9320 1.1375 0.3014 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0192 1.8657 0.7148 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9705 0.8194 1.4558 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7648 0.4989 2.5376 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4788 1.4213 3.9009 P 0 0 0 0 0 5 0 0 0 0 0 0 13.5114 2.5454 3.9198 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9465 2.1108 3.9093 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7572 0.4978 5.2953 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.4542 1.2198 2.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0385 2.8358 3.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6999 1.5903 3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.3541 2.3945 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0998 3.5357 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2200 1.9266 -0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3965 1.6869 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0035 -0.1497 1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7561 0.0630 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1744 -1.7728 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6936 -0.4019 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6149 -0.9245 2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5610 -0.1310 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7876 1.3805 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1139 0.4513 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0443 0.0244 -2.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8270 -1.8713 -2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2127 -2.1474 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6441 -3.4509 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0999 -2.9136 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8140 -1.2890 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0690 -2.2943 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3752 -3.9594 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6724 -3.6542 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9621 -3.3640 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9404 -1.1393 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2251 -1.6828 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2454 -0.5488 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6894 -1.2672 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3319 1.0990 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8021 1.2684 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0102 0.0946 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0194 1.7876 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1844 0.6175 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4177 1.0979 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6717 0.6895 -4.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1290 -0.5744 -5.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8912 -0.4890 -4.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4938 1.1383 -5.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4906 1.3827 -4.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3704 2.4133 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 1.8114 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0939 -0.3915 -0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8017 0.8487 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4313 -1.3345 -3.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8215 0.6902 -1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1230 -1.3602 -2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 0.2137 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 -1.1348 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8799 -0.9945 1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7248 1.9780 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9692 2.1322 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2791 2.6609 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9171 -0.4862 0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 1.2318 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9635 0.6840 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7330 -2.8199 2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1865 -1.3592 2.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2094 -2.1414 1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7525 -0.1457 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0800 -0.2940 -1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7925 -1.5653 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7931 -0.1139 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6841 -1.4880 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6009 1.3505 -3.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2972 1.6667 -0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8849 2.8237 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2574 1.6248 1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3046 1.4401 4.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0302 -0.1742 5.3745 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 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 3 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 3 31 32 1 0 31 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 35 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 40 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 44 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 54 55 1 0 55 56 2 0 56 57 1 0 56 58 1 0 58 59 2 0 59 60 1 0 60 61 2 0 51 62 1 0 62 63 1 0 62 64 1 0 64 65 1 0 65 66 1 0 66 67 2 0 66 68 1 0 66 69 1 0 64 49 1 0 61 52 1 0 61 55 1 0 1 70 1 0 1 71 1 0 1 72 1 0 2 73 1 0 2 74 1 0 3 75 1 0 3 76 1 0 4 77 1 0 4 78 1 0 5 79 1 0 5 80 1 0 6 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 12 90 1 0 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 15 96 1 0 16 97 1 0 16 98 1 0 17 99 1 0 17100 1 0 18101 1 0 18102 1 0 19103 1 0 19104 1 0 23105 1 0 23106 1 0 24107 1 0 24108 1 0 27109 1 0 28110 1 0 28111 1 0 29112 1 0 29113 1 0 32114 1 0 33115 1 6 34116 1 0 36117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 37122 1 0 38123 1 0 38124 1 0 42125 1 0 46126 1 0 48127 1 0 48128 1 0 49129 1 6 51130 1 6 53131 1 0 57132 1 0 57133 1 0 59134 1 0 62135 1 6 63136 1 0 64137 1 1 68138 1 0 69139 1 0 M END 3D SDF for HMDB0060188 (cis,cis-11,14-Eicosadienoyl-CoA)Mrv0541 05091314032D 69 71 0 0 0 0 999 V2000 -4.4485 24.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3051 21.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6751 21.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5768 23.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9352 23.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0635 22.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4219 21.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5502 20.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9086 20.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 20.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4971 20.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7271 20.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5988 21.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1711 21.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8127 21.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 21.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2243 20.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9942 21.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 21.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8925 22.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5341 21.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5387 21.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1803 20.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3572 21.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7156 21.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3132 25.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6184 22.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7729 27.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2721 28.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0831 26.1462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7687 21.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 21.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6051 28.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4161 26.2173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7754 25.6975 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3618 20.8861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4018 28.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3923 27.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5918 20.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1198 26.9873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4901 21.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6146 29.5319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1271 21.5528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9502 21.1083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9857 28.1520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9762 27.1406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9128 28.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5685 27.6796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6404 20.2193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4324 22.8123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2132 26.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0034 20.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4635 19.7748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6779 25.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5778 23.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4364 23.9738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7113 23.9687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1186 25.5085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3316 23.4990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7017 23.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1849 25.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3884 22.8123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2959 26.9433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8194 24.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6450 24.4422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1279 24.4238 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.4149 24.7386 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.5167 23.6273 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.9456 21.4788 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 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 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 30 26 1 6 0 0 0 31 22 1 0 0 0 0 32 21 1 0 0 0 0 35 30 1 0 0 0 0 35 34 1 0 0 0 0 37 33 2 0 0 0 0 38 33 1 0 0 0 0 39 36 1 0 0 0 0 40 34 1 0 0 0 0 41 2 1 0 0 0 0 41 3 1 0 0 0 0 41 27 1 0 0 0 0 41 36 1 0 0 0 0 42 37 1 0 0 0 0 43 24 1 4 0 0 0 43 31 2 0 0 0 0 44 23 1 4 0 0 0 44 39 2 0 0 0 0 45 28 2 0 0 0 0 45 37 1 0 0 0 0 46 28 1 0 0 0 0 46 38 2 0 0 0 0 47 29 2 0 0 0 0 47 33 1 0 0 0 0 48 29 1 0 0 0 0 48 38 1 0 0 0 0 40 48 1 6 0 0 0 49 31 1 0 0 0 0 50 32 2 0 0 0 0 34 51 1 6 0 0 0 36 52 1 1 0 0 0 53 39 1 0 0 0 0 61 26 1 0 0 0 0 62 27 1 0 0 0 0 63 30 1 0 0 0 0 63 40 1 0 0 0 0 35 64 1 6 0 0 0 66 54 1 0 0 0 0 66 55 1 0 0 0 0 66 56 2 0 0 0 0 66 64 1 0 0 0 0 67 57 1 0 0 0 0 67 58 2 0 0 0 0 67 61 1 0 0 0 0 67 65 1 0 0 0 0 68 59 1 0 0 0 0 68 60 2 0 0 0 0 68 62 1 0 0 0 0 68 65 1 0 0 0 0 69 25 1 0 0 0 0 69 32 1 0 0 0 0 M END > <DATABASE_ID> HMDB0060188 > <DATABASE_NAME> hmdb > <SMILES> CCCCC\C=C/C\C=C/CCCCCCCCCC(=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/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,28-30,34-36,40,51-52H,4-7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-/t30-,34+,35+,36-,40-/m0/s1 > <INCHI_KEY> YCKYOUVXZZJCIU-ZYVAQYBGSA-N > <FORMULA> C41H70N7O17P3S > <MOLECULAR_WEIGHT> 1058.017 > <EXACT_MASS> 1057.376174075 > <JCHEM_ACCEPTOR_COUNT> 19 > <JCHEM_AVERAGE_POLARIZABILITY> 106.5360679970249 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <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-[(11Z,14Z)-icosa-11,14-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid > <ALOGPS_LOGP> 3.64 > <JCHEM_LOGP> 0.9623120018477889 > <ALOGPS_LOGS> -3.87 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 1.9025255967499666 > <JCHEM_PKA_STRONGEST_ACIDIC> 0.8206482635950914 > <JCHEM_PKA_STRONGEST_BASIC> 4.936698900482182 > <JCHEM_POLAR_SURFACE_AREA> 370.61000000000007 > <JCHEM_REFRACTIVITY> 258.32850000000013 > <JCHEM_ROTATABLE_BOND_COUNT> 36 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.42e-01 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-[(11Z,14Z)-icosa-11,14-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0060188 (cis,cis-11,14-Eicosadienoyl-CoA)HMDB0060188 RDKit 3D cis,cis-11,14-Eicosadienoyl-CoA 139141 0 0 0 0 0 0 0 0999 V2000 -17.6411 1.9987 2.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4195 2.4943 1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3648 1.6106 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8370 0.1768 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7669 -0.7125 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5342 -0.6061 0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3647 -0.1713 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1380 0.2630 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2015 -0.4438 -1.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5045 -1.5079 -1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4631 -2.3353 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0723 -2.3522 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0562 -2.8964 -0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7001 -2.9600 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2041 -1.6133 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1441 -0.7070 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6151 0.6356 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2126 0.7326 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2171 0.3657 -1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2381 -1.0110 -1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 -1.9318 -0.7392 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2414 -1.4784 -3.2601 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9535 -0.1588 -4.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5286 0.3177 -4.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 0.8174 -3.1876 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7771 0.9932 -2.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1145 0.6624 -3.9244 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2823 1.5110 -1.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 0.4654 -0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7046 0.1540 -1.6940 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8093 -0.0595 -2.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 -0.4889 -3.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0819 0.0630 -1.3697 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6666 -1.2309 -1.4151 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0181 0.5078 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2211 -0.3815 0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 1.9138 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4575 0.4941 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3607 0.9125 1.9143 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8629 0.9566 2.6858 P 0 0 0 0 0 5 0 0 0 0 0 0 6.8578 2.2246 3.5457 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1257 1.1240 1.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0983 -0.3313 3.7286 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4791 -1.2225 3.4264 P 0 0 0 0 0 5 0 0 0 0 0 0 9.2142 -1.3847 4.7542 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0056 -2.7753 2.9527 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4254 -0.4630 2.2804 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5388 -1.1957 1.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3212 -0.4474 0.8930 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4595 -1.1453 0.4878 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2732 -0.2483 -0.1755 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6824 -0.5116 0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2978 -1.1353 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6312 -1.1579 0.8568 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8554 -0.5283 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9929 -0.2323 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2709 -0.6280 -0.5543 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9126 0.4287 -2.2016 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7111 0.8167 -2.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6079 0.5409 -1.9955 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6431 -0.1239 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9320 1.1375 0.3014 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0192 1.8657 0.7148 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9705 0.8194 1.4558 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7648 0.4989 2.5376 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4788 1.4213 3.9009 P 0 0 0 0 0 5 0 0 0 0 0 0 13.5114 2.5454 3.9198 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9465 2.1108 3.9093 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7572 0.4978 5.2953 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.4542 1.2198 2.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0385 2.8358 3.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6999 1.5903 3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.3541 2.3945 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0998 3.5357 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2200 1.9266 -0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3965 1.6869 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0035 -0.1497 1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7561 0.0630 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1744 -1.7728 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6936 -0.4019 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6149 -0.9245 2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5610 -0.1310 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7876 1.3805 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1139 0.4513 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0443 0.0244 -2.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8270 -1.8713 -2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2127 -2.1474 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6441 -3.4509 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0999 -2.9136 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8140 -1.2890 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0690 -2.2943 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3752 -3.9594 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6724 -3.6542 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9621 -3.3640 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9404 -1.1393 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2251 -1.6828 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2454 -0.5488 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6894 -1.2672 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3319 1.0990 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8021 1.2684 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0102 0.0946 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0194 1.7876 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1844 0.6175 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4177 1.0979 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6717 0.6895 -4.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1290 -0.5744 -5.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8912 -0.4890 -4.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4938 1.1383 -5.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4906 1.3827 -4.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3704 2.4133 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 1.8114 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0939 -0.3915 -0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8017 0.8487 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4313 -1.3345 -3.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8215 0.6902 -1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1230 -1.3602 -2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 0.2137 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 -1.1348 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8799 -0.9945 1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7248 1.9780 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9692 2.1322 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2791 2.6609 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9171 -0.4862 0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 1.2318 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9635 0.6840 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7330 -2.8199 2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1865 -1.3592 2.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2094 -2.1414 1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7525 -0.1457 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0800 -0.2940 -1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7925 -1.5653 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7931 -0.1139 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6841 -1.4880 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6009 1.3505 -3.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2972 1.6667 -0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8849 2.8237 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2574 1.6248 1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3046 1.4401 4.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0302 -0.1742 5.3745 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 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 3 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 3 31 32 1 0 31 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 35 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 40 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 44 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 54 55 1 0 55 56 2 0 56 57 1 0 56 58 1 0 58 59 2 0 59 60 1 0 60 61 2 0 51 62 1 0 62 63 1 0 62 64 1 0 64 65 1 0 65 66 1 0 66 67 2 0 66 68 1 0 66 69 1 0 64 49 1 0 61 52 1 0 61 55 1 0 1 70 1 0 1 71 1 0 1 72 1 0 2 73 1 0 2 74 1 0 3 75 1 0 3 76 1 0 4 77 1 0 4 78 1 0 5 79 1 0 5 80 1 0 6 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 12 90 1 0 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 15 96 1 0 16 97 1 0 16 98 1 0 17 99 1 0 17100 1 0 18101 1 0 18102 1 0 19103 1 0 19104 1 0 23105 1 0 23106 1 0 24107 1 0 24108 1 0 27109 1 0 28110 1 0 28111 1 0 29112 1 0 29113 1 0 32114 1 0 33115 1 6 34116 1 0 36117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 37122 1 0 38123 1 0 38124 1 0 42125 1 0 46126 1 0 48127 1 0 48128 1 0 49129 1 6 51130 1 6 53131 1 0 57132 1 0 57133 1 0 59134 1 0 62135 1 6 63136 1 0 64137 1 1 68138 1 0 69139 1 0 M END PDB for HMDB0060188 (cis,cis-11,14-Eicosadienoyl-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 -8.304 45.487 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 24.836 40.269 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 21.794 40.748 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.543 43.966 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.346 42.998 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.585 41.477 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.388 40.509 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.627 38.987 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.429 38.019 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.992 38.572 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.795 37.604 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.357 38.157 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.118 39.679 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 0.319 40.232 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 1.517 39.264 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 2.954 39.817 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 4.152 38.849 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 5.589 39.402 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 5.829 40.923 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 7.266 41.477 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 8.464 40.509 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 17.806 39.817 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 19.003 38.849 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 13.733 39.679 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 12.536 40.647 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 28.585 48.253 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 23.554 42.030 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 36.909 51.062 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 32.241 53.106 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 30.022 48.806 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 16.368 39.264 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 9.901 41.062 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 34.730 53.238 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 32.510 48.939 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 31.314 47.969 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 23.075 38.987 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 36.217 53.638 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 34.332 51.751 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 21.638 38.434 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 31.957 50.376 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 23.315 40.509 0.000 0.00 0.00 C+0 HETATM 42 N UNK 0 36.614 55.126 0.000 0.00 0.00 N+0 HETATM 43 N UNK 0 15.171 40.232 0.000 0.00 0.00 N+0 HETATM 44 N UNK 0 20.440 39.402 0.000 0.00 0.00 N+0 HETATM 45 N UNK 0 37.307 52.550 0.000 0.00 0.00 N+0 HETATM 46 N UNK 0 35.422 50.662 0.000 0.00 0.00 N+0 HETATM 47 N UNK 0 33.437 54.076 0.000 0.00 0.00 N+0 HETATM 48 N UNK 0 32.795 51.669 0.000 0.00 0.00 N+0 HETATM 49 O UNK 0 16.129 37.743 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 10.140 42.583 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 33.998 48.542 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 24.273 38.019 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 21.399 36.913 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 29.265 46.882 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 30.945 44.300 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 28.815 44.751 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 27.461 44.742 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 26.355 47.616 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 26.752 43.865 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 23.710 44.344 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 28.345 46.732 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 24.992 42.583 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 30.419 50.294 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 31.396 46.431 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 25.471 45.625 0.000 0.00 0.00 O+0 HETATM 66 P UNK 0 30.105 45.591 0.000 0.00 0.00 P+0 HETATM 67 P UNK 0 26.908 46.179 0.000 0.00 0.00 P+0 HETATM 68 P UNK 0 25.231 44.104 0.000 0.00 0.00 P+0 HETATM 69 S UNK 0 11.098 40.094 0.000 0.00 0.00 S+0 CONECT 1 4 CONECT 2 41 CONECT 3 41 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 32 CONECT 22 23 31 CONECT 23 22 44 CONECT 24 25 43 CONECT 25 24 69 CONECT 26 30 61 CONECT 27 41 62 CONECT 28 45 46 CONECT 29 47 48 CONECT 30 26 35 63 CONECT 31 22 43 49 CONECT 32 21 50 69 CONECT 33 37 38 47 CONECT 34 35 40 51 CONECT 35 30 34 64 CONECT 36 39 41 52 CONECT 37 33 42 45 CONECT 38 33 46 48 CONECT 39 36 44 53 CONECT 40 34 48 63 CONECT 41 2 3 27 36 CONECT 42 37 CONECT 43 24 31 CONECT 44 23 39 CONECT 45 28 37 CONECT 46 28 38 CONECT 47 29 33 CONECT 48 29 38 40 CONECT 49 31 CONECT 50 32 CONECT 51 34 CONECT 52 36 CONECT 53 39 CONECT 54 66 CONECT 55 66 CONECT 56 66 CONECT 57 67 CONECT 58 67 CONECT 59 68 CONECT 60 68 CONECT 61 26 67 CONECT 62 27 68 CONECT 63 30 40 CONECT 64 35 66 CONECT 65 67 68 CONECT 66 54 55 56 64 CONECT 67 57 58 61 65 CONECT 68 59 60 62 65 CONECT 69 25 32 MASTER 0 0 0 0 0 0 0 0 69 0 142 0 END 3D PDB for HMDB0060188 (cis,cis-11,14-Eicosadienoyl-CoA)COMPND HMDB0060188 HETATM 1 C1 UNL 1 -17.641 1.999 2.870 1.00 0.00 C HETATM 2 C2 UNL 1 -17.420 2.494 1.464 1.00 0.00 C HETATM 3 C3 UNL 1 -16.365 1.611 0.822 1.00 0.00 C HETATM 4 C4 UNL 1 -16.837 0.177 0.797 1.00 0.00 C HETATM 5 C5 UNL 1 -15.767 -0.713 0.148 1.00 0.00 C HETATM 6 C6 UNL 1 -14.534 -0.606 0.941 1.00 0.00 C HETATM 7 C7 UNL 1 -13.365 -0.171 0.488 1.00 0.00 C HETATM 8 C8 UNL 1 -13.138 0.263 -0.857 1.00 0.00 C HETATM 9 C9 UNL 1 -12.202 -0.444 -1.698 1.00 0.00 C HETATM 10 C10 UNL 1 -11.505 -1.508 -1.482 1.00 0.00 C HETATM 11 C11 UNL 1 -11.463 -2.335 -0.293 1.00 0.00 C HETATM 12 C12 UNL 1 -10.072 -2.352 0.345 1.00 0.00 C HETATM 13 C13 UNL 1 -9.056 -2.896 -0.597 1.00 0.00 C HETATM 14 C14 UNL 1 -7.700 -2.960 0.018 1.00 0.00 C HETATM 15 C15 UNL 1 -7.204 -1.613 0.446 1.00 0.00 C HETATM 16 C16 UNL 1 -7.144 -0.707 -0.775 1.00 0.00 C HETATM 17 C17 UNL 1 -6.615 0.636 -0.473 1.00 0.00 C HETATM 18 C18 UNL 1 -5.213 0.733 -0.033 1.00 0.00 C HETATM 19 C19 UNL 1 -4.217 0.366 -1.082 1.00 0.00 C HETATM 20 C20 UNL 1 -4.238 -1.011 -1.543 1.00 0.00 C HETATM 21 O1 UNL 1 -4.253 -1.932 -0.739 1.00 0.00 O HETATM 22 S1 UNL 1 -4.241 -1.478 -3.260 1.00 0.00 S HETATM 23 C21 UNL 1 -3.954 -0.159 -4.415 1.00 0.00 C HETATM 24 C22 UNL 1 -2.529 0.318 -4.418 1.00 0.00 C HETATM 25 N1 UNL 1 -2.031 0.817 -3.188 1.00 0.00 N HETATM 26 C23 UNL 1 -0.777 0.993 -2.922 1.00 0.00 C HETATM 27 O2 UNL 1 0.114 0.662 -3.924 1.00 0.00 O HETATM 28 C24 UNL 1 -0.282 1.511 -1.644 1.00 0.00 C HETATM 29 C25 UNL 1 0.630 0.465 -0.957 1.00 0.00 C HETATM 30 N2 UNL 1 1.705 0.154 -1.694 1.00 0.00 N HETATM 31 C26 UNL 1 2.809 -0.059 -2.104 1.00 0.00 C HETATM 32 O3 UNL 1 2.921 -0.489 -3.478 1.00 0.00 O HETATM 33 C27 UNL 1 4.082 0.063 -1.370 1.00 0.00 C HETATM 34 O4 UNL 1 4.667 -1.231 -1.415 1.00 0.00 O HETATM 35 C28 UNL 1 4.018 0.508 0.037 1.00 0.00 C HETATM 36 C29 UNL 1 3.221 -0.382 0.936 1.00 0.00 C HETATM 37 C30 UNL 1 3.468 1.914 0.115 1.00 0.00 C HETATM 38 C31 UNL 1 5.457 0.494 0.603 1.00 0.00 C HETATM 39 O5 UNL 1 5.361 0.912 1.914 1.00 0.00 O HETATM 40 P1 UNL 1 6.863 0.957 2.686 1.00 0.00 P HETATM 41 O6 UNL 1 6.858 2.225 3.546 1.00 0.00 O HETATM 42 O7 UNL 1 8.126 1.124 1.593 1.00 0.00 O HETATM 43 O8 UNL 1 7.098 -0.331 3.729 1.00 0.00 O HETATM 44 P2 UNL 1 8.479 -1.222 3.426 1.00 0.00 P HETATM 45 O9 UNL 1 9.214 -1.385 4.754 1.00 0.00 O HETATM 46 O10 UNL 1 8.006 -2.775 2.953 1.00 0.00 O HETATM 47 O11 UNL 1 9.425 -0.463 2.280 1.00 0.00 O HETATM 48 C32 UNL 1 10.539 -1.196 1.915 1.00 0.00 C HETATM 49 C33 UNL 1 11.321 -0.447 0.893 1.00 0.00 C HETATM 50 O12 UNL 1 12.459 -1.145 0.488 1.00 0.00 O HETATM 51 C34 UNL 1 13.273 -0.248 -0.176 1.00 0.00 C HETATM 52 N3 UNL 1 14.682 -0.512 0.047 1.00 0.00 N HETATM 53 C35 UNL 1 15.298 -1.135 1.052 1.00 0.00 C HETATM 54 N4 UNL 1 16.631 -1.158 0.857 1.00 0.00 N HETATM 55 C36 UNL 1 16.855 -0.528 -0.307 1.00 0.00 C HETATM 56 C37 UNL 1 17.993 -0.232 -1.036 1.00 0.00 C HETATM 57 N5 UNL 1 19.271 -0.628 -0.554 1.00 0.00 N HETATM 58 N6 UNL 1 17.913 0.429 -2.202 1.00 0.00 N HETATM 59 C38 UNL 1 16.711 0.817 -2.682 1.00 0.00 C HETATM 60 N7 UNL 1 15.608 0.541 -1.995 1.00 0.00 N HETATM 61 C39 UNL 1 15.643 -0.124 -0.815 1.00 0.00 C HETATM 62 C40 UNL 1 12.932 1.137 0.301 1.00 0.00 C HETATM 63 O13 UNL 1 14.019 1.866 0.715 1.00 0.00 O HETATM 64 C41 UNL 1 11.970 0.819 1.456 1.00 0.00 C HETATM 65 O14 UNL 1 12.765 0.499 2.538 1.00 0.00 O HETATM 66 P3 UNL 1 12.479 1.421 3.901 1.00 0.00 P HETATM 67 O15 UNL 1 13.511 2.545 3.920 1.00 0.00 O HETATM 68 O16 UNL 1 10.947 2.111 3.909 1.00 0.00 O HETATM 69 O17 UNL 1 12.757 0.498 5.295 1.00 0.00 O HETATM 70 H1 UNL 1 -18.454 1.220 2.807 1.00 0.00 H HETATM 71 H2 UNL 1 -18.038 2.836 3.465 1.00 0.00 H HETATM 72 H3 UNL 1 -16.700 1.590 3.255 1.00 0.00 H HETATM 73 H4 UNL 1 -18.354 2.394 0.874 1.00 0.00 H HETATM 74 H5 UNL 1 -17.100 3.536 1.418 1.00 0.00 H HETATM 75 H6 UNL 1 -16.220 1.927 -0.241 1.00 0.00 H HETATM 76 H7 UNL 1 -15.396 1.687 1.340 1.00 0.00 H HETATM 77 H8 UNL 1 -17.003 -0.150 1.836 1.00 0.00 H HETATM 78 H9 UNL 1 -17.756 0.063 0.218 1.00 0.00 H HETATM 79 H10 UNL 1 -16.174 -1.773 0.232 1.00 0.00 H HETATM 80 H11 UNL 1 -15.694 -0.402 -0.880 1.00 0.00 H HETATM 81 H12 UNL 1 -14.615 -0.925 2.014 1.00 0.00 H HETATM 82 H13 UNL 1 -12.561 -0.131 1.268 1.00 0.00 H HETATM 83 H14 UNL 1 -12.788 1.380 -0.749 1.00 0.00 H HETATM 84 H15 UNL 1 -14.114 0.451 -1.400 1.00 0.00 H HETATM 85 H16 UNL 1 -12.044 0.024 -2.755 1.00 0.00 H HETATM 86 H17 UNL 1 -10.827 -1.871 -2.335 1.00 0.00 H HETATM 87 H18 UNL 1 -12.213 -2.147 0.431 1.00 0.00 H HETATM 88 H19 UNL 1 -11.644 -3.451 -0.641 1.00 0.00 H HETATM 89 H20 UNL 1 -10.100 -2.914 1.294 1.00 0.00 H HETATM 90 H21 UNL 1 -9.814 -1.289 0.595 1.00 0.00 H HETATM 91 H22 UNL 1 -9.069 -2.294 -1.538 1.00 0.00 H HETATM 92 H23 UNL 1 -9.375 -3.959 -0.834 1.00 0.00 H HETATM 93 H24 UNL 1 -7.672 -3.654 0.893 1.00 0.00 H HETATM 94 H25 UNL 1 -6.962 -3.364 -0.744 1.00 0.00 H HETATM 95 H26 UNL 1 -7.940 -1.139 1.162 1.00 0.00 H HETATM 96 H27 UNL 1 -6.225 -1.683 0.937 1.00 0.00 H HETATM 97 H28 UNL 1 -8.245 -0.549 -1.048 1.00 0.00 H HETATM 98 H29 UNL 1 -6.689 -1.267 -1.594 1.00 0.00 H HETATM 99 H30 UNL 1 -7.332 1.099 0.282 1.00 0.00 H HETATM 100 H31 UNL 1 -6.802 1.268 -1.400 1.00 0.00 H HETATM 101 H32 UNL 1 -5.010 0.095 0.885 1.00 0.00 H HETATM 102 H33 UNL 1 -5.019 1.788 0.329 1.00 0.00 H HETATM 103 H34 UNL 1 -3.184 0.617 -0.688 1.00 0.00 H HETATM 104 H35 UNL 1 -4.418 1.098 -1.932 1.00 0.00 H HETATM 105 H36 UNL 1 -4.672 0.690 -4.313 1.00 0.00 H HETATM 106 H37 UNL 1 -4.129 -0.574 -5.452 1.00 0.00 H HETATM 107 H38 UNL 1 -1.891 -0.489 -4.860 1.00 0.00 H HETATM 108 H39 UNL 1 -2.494 1.138 -5.199 1.00 0.00 H HETATM 109 H40 UNL 1 0.491 1.383 -4.525 1.00 0.00 H HETATM 110 H41 UNL 1 0.370 2.413 -1.766 1.00 0.00 H HETATM 111 H42 UNL 1 -1.099 1.811 -0.979 1.00 0.00 H HETATM 112 H43 UNL 1 -0.094 -0.392 -0.777 1.00 0.00 H HETATM 113 H44 UNL 1 0.802 0.849 0.083 1.00 0.00 H HETATM 114 H45 UNL 1 3.431 -1.334 -3.681 1.00 0.00 H HETATM 115 H46 UNL 1 4.822 0.690 -1.954 1.00 0.00 H HETATM 116 H47 UNL 1 5.123 -1.360 -2.281 1.00 0.00 H HETATM 117 H48 UNL 1 2.575 0.214 1.590 1.00 0.00 H HETATM 118 H49 UNL 1 2.626 -1.135 0.376 1.00 0.00 H HETATM 119 H50 UNL 1 3.880 -0.994 1.607 1.00 0.00 H HETATM 120 H51 UNL 1 2.725 1.978 0.912 1.00 0.00 H HETATM 121 H52 UNL 1 2.969 2.132 -0.851 1.00 0.00 H HETATM 122 H53 UNL 1 4.279 2.661 0.285 1.00 0.00 H HETATM 123 H54 UNL 1 5.917 -0.486 0.456 1.00 0.00 H HETATM 124 H55 UNL 1 6.016 1.232 -0.008 1.00 0.00 H HETATM 125 H56 UNL 1 7.964 0.684 0.729 1.00 0.00 H HETATM 126 H57 UNL 1 7.733 -2.820 2.007 1.00 0.00 H HETATM 127 H58 UNL 1 11.186 -1.359 2.800 1.00 0.00 H HETATM 128 H59 UNL 1 10.209 -2.141 1.478 1.00 0.00 H HETATM 129 H60 UNL 1 10.753 -0.146 0.010 1.00 0.00 H HETATM 130 H61 UNL 1 13.080 -0.294 -1.280 1.00 0.00 H HETATM 131 H62 UNL 1 14.793 -1.565 1.909 1.00 0.00 H HETATM 132 H63 UNL 1 19.793 -0.114 0.187 1.00 0.00 H HETATM 133 H64 UNL 1 19.684 -1.488 -0.989 1.00 0.00 H HETATM 134 H65 UNL 1 16.601 1.351 -3.616 1.00 0.00 H HETATM 135 H66 UNL 1 12.297 1.667 -0.458 1.00 0.00 H HETATM 136 H67 UNL 1 13.885 2.824 0.473 1.00 0.00 H HETATM 137 H68 UNL 1 11.257 1.625 1.621 1.00 0.00 H HETATM 138 H69 UNL 1 10.305 1.440 4.263 1.00 0.00 H HETATM 139 H70 UNL 1 12.030 -0.174 5.375 1.00 0.00 H CONECT 1 2 70 71 72 CONECT 2 3 73 74 CONECT 3 4 75 76 CONECT 4 5 77 78 CONECT 5 6 79 80 CONECT 6 7 7 81 CONECT 7 8 82 CONECT 8 9 83 84 CONECT 9 10 10 85 CONECT 10 11 86 CONECT 11 12 87 88 CONECT 12 13 89 90 CONECT 13 14 91 92 CONECT 14 15 93 94 CONECT 15 16 95 96 CONECT 16 17 97 98 CONECT 17 18 99 100 CONECT 18 19 101 102 CONECT 19 20 103 104 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 105 106 CONECT 24 25 107 108 CONECT 25 26 26 CONECT 26 27 28 CONECT 27 109 CONECT 28 29 110 111 CONECT 29 30 112 113 CONECT 30 31 31 CONECT 31 32 33 CONECT 32 114 CONECT 33 34 35 115 CONECT 34 116 CONECT 35 36 37 38 CONECT 36 117 118 119 CONECT 37 120 121 122 CONECT 38 39 123 124 CONECT 39 40 CONECT 40 41 41 42 43 CONECT 42 125 CONECT 43 44 CONECT 44 45 45 46 47 CONECT 46 126 CONECT 47 48 CONECT 48 49 127 128 CONECT 49 50 64 129 CONECT 50 51 CONECT 51 52 62 130 CONECT 52 53 61 CONECT 53 54 54 131 CONECT 54 55 CONECT 55 56 56 61 CONECT 56 57 58 CONECT 57 132 133 CONECT 58 59 59 CONECT 59 60 134 CONECT 60 61 61 CONECT 62 63 64 135 CONECT 63 136 CONECT 64 65 137 CONECT 65 66 CONECT 66 67 67 68 69 CONECT 68 138 CONECT 69 139 END SMILES for HMDB0060188 (cis,cis-11,14-Eicosadienoyl-CoA)CCCCC\C=C/C\C=C/CCCCCCCCCC(=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 HMDB0060188 (cis,cis-11,14-Eicosadienoyl-CoA)InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,28-30,34-36,40,51-52H,4-7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-/t30-,34+,35+,36-,40-/m0/s1 3D Structure for HMDB0060188 (cis,cis-11,14-Eicosadienoyl-CoA) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C41H70N7O17P3S | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1058.017 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1057.376174075 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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-[(11Z,14Z)-icosa-11,14-dienoylsulfanyl]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-[(11Z,14Z)-icosa-11,14-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCC\C=C/C\C=C/CCCCCCCCCC(=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/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,28-30,34-36,40,51-52H,4-7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-/t30-,34+,35+,36-,40-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YCKYOUVXZZJCIU-ZYVAQYBGSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Fatty Acyls | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Fatty acyl thioesters | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 131769868 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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