Showing metabocard for 3-Oxopristanoyl-CoA (HMDB0060181)
Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2013-05-09 21:01:58 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 03:17:40 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0060181 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3-Oxopristanoyl-CoA | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3-Oxopristanoyl-CoA belongs to the class of organic compounds known as long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 13 to 21 carbon atoms. 3-Oxopristanoyl-CoA is a strong basic compound (based on its pKa). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0060181 (3-Oxopristanoyl-CoA)Mrv0541 05091314012D 69 71 0 0 0 0 999 V2000 1.2702 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9847 23.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8426 23.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7005 23.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5584 23.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2425 25.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5925 25.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4136 24.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2715 24.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6992 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1281 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5571 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9860 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4149 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1294 24.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5596 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2741 24.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4162 24.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7018 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5609 29.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4175 26.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7323 31.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0917 32.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9847 24.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8426 24.0167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7005 24.0167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5584 24.0167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8439 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2754 30.2042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8452 24.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3974 32.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5811 30.4817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.0291 29.8686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4175 24.4292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.1511 33.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3112 32.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7031 24.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1686 31.1962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2728 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4175 25.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2373 34.0979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1307 24.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9886 24.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8185 32.7925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9786 31.6365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6437 33.2774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5042 31.9498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8439 25.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8452 23.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4016 30.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1320 24.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7031 23.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2728 25.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0355 29.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1396 27.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9744 27.9576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2590 27.8397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4340 29.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9570 27.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3070 27.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5609 28.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1320 26.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3617 31.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2006 29.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1320 28.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5875 28.5096 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.8465 28.5542 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.1320 27.3167 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.9873 24.0167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10 8 1 0 0 0 0 11 8 1 0 0 0 0 12 9 1 0 0 0 0 13 9 1 0 0 0 0 15 14 1 0 0 0 0 17 16 1 0 0 0 0 19 18 1 0 0 0 0 24 1 1 0 0 0 0 24 2 1 0 0 0 0 24 10 1 0 0 0 0 25 3 1 6 0 0 0 25 11 1 0 0 0 0 25 12 1 0 0 0 0 26 4 1 6 0 0 0 26 13 1 0 0 0 0 26 14 1 0 0 0 0 27 5 1 6 0 0 0 28 15 1 0 0 0 0 28 27 1 0 0 0 0 29 20 1 1 0 0 0 30 16 1 0 0 0 0 33 29 1 0 0 0 0 33 32 1 0 0 0 0 35 31 2 0 0 0 0 36 31 1 0 0 0 0 37 34 1 0 0 0 0 38 32 1 0 0 0 0 39 27 1 0 0 0 0 40 6 1 0 0 0 0 40 7 1 0 0 0 0 40 21 1 0 0 0 0 40 34 1 0 0 0 0 41 35 1 0 0 0 0 42 18 1 4 0 0 0 42 30 2 0 0 0 0 43 17 1 4 0 0 0 43 37 2 0 0 0 0 44 22 2 0 0 0 0 44 35 1 0 0 0 0 45 22 1 0 0 0 0 45 36 2 0 0 0 0 46 23 2 0 0 0 0 46 31 1 0 0 0 0 47 23 1 0 0 0 0 47 36 1 0 0 0 0 38 47 1 1 0 0 0 48 28 2 0 0 0 0 49 30 1 0 0 0 0 32 50 1 6 0 0 0 34 51 1 1 0 0 0 52 37 1 0 0 0 0 53 39 2 0 0 0 0 61 20 1 0 0 0 0 62 21 1 0 0 0 0 63 29 1 0 0 0 0 63 38 1 0 0 0 0 33 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 19 1 0 0 0 0 69 39 1 0 0 0 0 M END 3D MOL for HMDB0060181 (3-Oxopristanoyl-CoA)HMDB0060181 RDKit 3D 3-Oxopristanoyl-CoA 139141 0 0 0 0 0 0 0 0999 V2000 19.4262 0.2195 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3225 -0.7750 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5270 -2.0000 -0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9702 -0.1625 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6917 1.0188 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3654 1.6732 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1929 0.7484 0.5241 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1129 0.2396 1.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9342 1.5028 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7166 0.6006 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4529 1.2984 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2109 0.4210 0.0023 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0216 -0.0413 1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0570 1.0382 -0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7985 0.2800 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1263 0.1653 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3376 0.9635 1.5345 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1396 -0.9471 0.9315 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8279 -2.3085 0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6208 -0.7809 2.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9374 -1.6277 3.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 0.5129 2.8920 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6505 1.3828 1.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4591 0.6178 1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 -0.6319 0.5918 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1272 -1.6644 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6052 -2.8362 -0.1702 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3243 -1.6457 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 -1.9606 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5210 -1.9474 -0.1581 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3681 -1.4012 -0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9656 -0.8259 -2.1206 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7932 -1.4227 -0.5328 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4801 -2.1102 -1.5399 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2886 -0.0168 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1558 0.6626 -1.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4464 0.7715 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7531 0.0225 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0404 -0.5754 1.1533 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7229 -0.4668 1.4518 P 0 0 0 0 0 5 0 0 0 0 0 0 -9.1046 -1.5936 2.4192 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4981 -0.6803 -0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1614 0.9590 2.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9674 2.0569 1.2237 P 0 0 0 0 0 5 0 0 0 0 0 0 -9.0394 2.8915 0.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7846 3.2217 2.1884 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1248 1.2539 0.2897 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9786 1.6814 -1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9310 1.0931 -1.9946 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.9333 -0.2712 -2.1085 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2328 -0.6984 -2.3723 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.8517 -1.1820 -1.1539 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.1715 -1.5414 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0550 -1.9429 0.9154 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.2878 -1.8541 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5217 -2.1367 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7149 -2.6260 2.2945 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.5931 -1.9290 0.1988 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.4732 -1.4642 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2743 -1.1867 -1.6053 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.1629 -1.3780 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9906 0.5458 -2.8343 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.5821 0.8954 -4.1227 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3671 1.5395 -1.8336 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.5815 2.8360 -2.2185 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.4324 3.6180 -0.9801 P 0 0 0 0 0 5 0 0 0 0 0 0 -14.7220 5.0458 -1.2944 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.8691 2.7239 -0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5068 3.4516 0.4417 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1966 0.9353 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5668 0.7900 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3399 -0.3388 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2506 -1.0740 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1624 -2.7038 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0420 -1.6849 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5484 -2.4562 -0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9418 0.1223 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1763 -0.9148 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8505 0.7684 1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4737 1.7865 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2608 2.5392 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4361 2.1010 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3314 -0.1316 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9960 0.5617 2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2326 0.7114 2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0499 -0.8653 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7878 2.3638 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0693 1.8786 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8700 -0.2165 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7056 0.1125 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3232 2.1652 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4935 1.7120 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4584 -0.5114 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2105 -0.8267 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9012 0.7499 2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9604 -0.5967 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3544 1.3097 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9060 2.0509 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9672 -0.7237 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0570 0.7614 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -0.8585 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9996 -3.0472 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2112 -2.5317 1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6189 -2.3369 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 1.6120 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 2.3685 2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8849 1.2603 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7356 0.5178 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -3.4991 0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6521 -0.6618 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5761 -2.4069 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9088 -1.2095 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 -2.9855 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3245 -0.0467 -2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9313 -1.9285 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8714 -2.7825 -1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2555 1.3230 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0267 1.3416 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0931 -0.0357 -2.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0883 0.1248 1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5754 1.1572 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0044 1.6583 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0575 1.0803 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2911 -0.5414 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5578 -1.6280 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5990 2.9985 3.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1678 2.7854 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9497 1.5893 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6135 1.4837 -3.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2819 -1.4368 -3.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0990 -1.5070 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7088 -3.6317 2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8765 -1.9369 3.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.3522 -1.2949 -1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0666 0.4676 -2.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8241 0.3075 -4.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7714 1.2728 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6596 1.9103 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5953 2.5182 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 18 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 3 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 6 82 1 0 7 83 1 6 8 84 1 0 8 85 1 0 8 86 1 0 9 87 1 0 9 88 1 0 10 89 1 0 10 90 1 0 11 91 1 0 11 92 1 0 12 93 1 6 13 94 1 0 13 95 1 0 13 96 1 0 14 97 1 0 14 98 1 0 15 99 1 0 15100 1 0 18101 1 6 19102 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 1 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 HMDB0060181 (3-Oxopristanoyl-CoA)Mrv0541 05091314012D 69 71 0 0 0 0 999 V2000 1.2702 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9847 23.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8426 23.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7005 23.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5584 23.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2425 25.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5925 25.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4136 24.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2715 24.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6992 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1281 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5571 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9860 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4149 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1294 24.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5596 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2741 24.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4162 24.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7018 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5609 29.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4175 26.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7323 31.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0917 32.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9847 24.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8426 24.0167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7005 24.0167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5584 24.0167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8439 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2754 30.2042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8452 24.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3974 32.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5811 30.4817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.0291 29.8686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4175 24.4292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.1511 33.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3112 32.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7031 24.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1686 31.1962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2728 24.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4175 25.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2373 34.0979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1307 24.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9886 24.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8185 32.7925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9786 31.6365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6437 33.2774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5042 31.9498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8439 25.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8452 23.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4016 30.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1320 24.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7031 23.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2728 25.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0355 29.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1396 27.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9744 27.9576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2590 27.8397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4340 29.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9570 27.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3070 27.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5609 28.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1320 26.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3617 31.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2006 29.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1320 28.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5875 28.5096 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.8465 28.5542 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.1320 27.3167 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.9873 24.0167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10 8 1 0 0 0 0 11 8 1 0 0 0 0 12 9 1 0 0 0 0 13 9 1 0 0 0 0 15 14 1 0 0 0 0 17 16 1 0 0 0 0 19 18 1 0 0 0 0 24 1 1 0 0 0 0 24 2 1 0 0 0 0 24 10 1 0 0 0 0 25 3 1 6 0 0 0 25 11 1 0 0 0 0 25 12 1 0 0 0 0 26 4 1 6 0 0 0 26 13 1 0 0 0 0 26 14 1 0 0 0 0 27 5 1 6 0 0 0 28 15 1 0 0 0 0 28 27 1 0 0 0 0 29 20 1 1 0 0 0 30 16 1 0 0 0 0 33 29 1 0 0 0 0 33 32 1 0 0 0 0 35 31 2 0 0 0 0 36 31 1 0 0 0 0 37 34 1 0 0 0 0 38 32 1 0 0 0 0 39 27 1 0 0 0 0 40 6 1 0 0 0 0 40 7 1 0 0 0 0 40 21 1 0 0 0 0 40 34 1 0 0 0 0 41 35 1 0 0 0 0 42 18 1 4 0 0 0 42 30 2 0 0 0 0 43 17 1 4 0 0 0 43 37 2 0 0 0 0 44 22 2 0 0 0 0 44 35 1 0 0 0 0 45 22 1 0 0 0 0 45 36 2 0 0 0 0 46 23 2 0 0 0 0 46 31 1 0 0 0 0 47 23 1 0 0 0 0 47 36 1 0 0 0 0 38 47 1 1 0 0 0 48 28 2 0 0 0 0 49 30 1 0 0 0 0 32 50 1 6 0 0 0 34 51 1 1 0 0 0 52 37 1 0 0 0 0 53 39 2 0 0 0 0 61 20 1 0 0 0 0 62 21 1 0 0 0 0 63 29 1 0 0 0 0 63 38 1 0 0 0 0 33 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 19 1 0 0 0 0 69 39 1 0 0 0 0 M END > <DATABASE_ID> HMDB0060181 > <DATABASE_NAME> hmdb > <SMILES> CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC(=O)[C@@H](C)C(=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/C40H70N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-27,29,32-34,38,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/t25-,26-,27-,29-,32-,33-,34+,38-/m1/s1 > <INCHI_KEY> NQFYRDGBRBDQQG-JJNGQNJBSA-N > <FORMULA> C40H70N7O18P3S > <MOLECULAR_WEIGHT> 1062.006 > <EXACT_MASS> 1061.371088697 > <JCHEM_ACCEPTOR_COUNT> 20 > <JCHEM_AVERAGE_POLARIZABILITY> 106.98351889107387 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2R,6R,10R)-2,6,10,14-tetramethyl-3-oxopentadecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid > <ALOGPS_LOGP> 2.64 > <JCHEM_LOGP> 2.486559176406973 > <ALOGPS_LOGS> -2.69 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 1.9033635500872643 > <JCHEM_PKA_STRONGEST_ACIDIC> 0.8207264929958211 > <JCHEM_PKA_STRONGEST_BASIC> 4.792721772611571 > <JCHEM_POLAR_SURFACE_AREA> 387.68000000000006 > <JCHEM_REFRACTIVITY> 252.00380000000007 > <JCHEM_ROTATABLE_BOND_COUNT> 33 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.16e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2R,6R,10R)-2,6,10,14-tetramethyl-3-oxopentadecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0060181 (3-Oxopristanoyl-CoA)HMDB0060181 RDKit 3D 3-Oxopristanoyl-CoA 139141 0 0 0 0 0 0 0 0999 V2000 19.4262 0.2195 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3225 -0.7750 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5270 -2.0000 -0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9702 -0.1625 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6917 1.0188 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3654 1.6732 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1929 0.7484 0.5241 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1129 0.2396 1.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9342 1.5028 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7166 0.6006 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4529 1.2984 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2109 0.4210 0.0023 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0216 -0.0413 1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0570 1.0382 -0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7985 0.2800 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1263 0.1653 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3376 0.9635 1.5345 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1396 -0.9471 0.9315 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8279 -2.3085 0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6208 -0.7809 2.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9374 -1.6277 3.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 0.5129 2.8920 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6505 1.3828 1.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4591 0.6178 1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 -0.6319 0.5918 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1272 -1.6644 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6052 -2.8362 -0.1702 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3243 -1.6457 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 -1.9606 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5210 -1.9474 -0.1581 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3681 -1.4012 -0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9656 -0.8259 -2.1206 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7932 -1.4227 -0.5328 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4801 -2.1102 -1.5399 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2886 -0.0168 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1558 0.6626 -1.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4464 0.7715 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7531 0.0225 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0404 -0.5754 1.1533 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7229 -0.4668 1.4518 P 0 0 0 0 0 5 0 0 0 0 0 0 -9.1046 -1.5936 2.4192 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4981 -0.6803 -0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1614 0.9590 2.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9674 2.0569 1.2237 P 0 0 0 0 0 5 0 0 0 0 0 0 -9.0394 2.8915 0.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7846 3.2217 2.1884 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1248 1.2539 0.2897 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9786 1.6814 -1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9310 1.0931 -1.9946 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.9333 -0.2712 -2.1085 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2328 -0.6984 -2.3723 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.8517 -1.1820 -1.1539 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.1715 -1.5414 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0550 -1.9429 0.9154 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.2878 -1.8541 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5217 -2.1367 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7149 -2.6260 2.2945 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.5931 -1.9290 0.1988 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.4732 -1.4642 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2743 -1.1867 -1.6053 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.1629 -1.3780 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9906 0.5458 -2.8343 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.5821 0.8954 -4.1227 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3671 1.5395 -1.8336 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.5815 2.8360 -2.2185 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.4324 3.6180 -0.9801 P 0 0 0 0 0 5 0 0 0 0 0 0 -14.7220 5.0458 -1.2944 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.8691 2.7239 -0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5068 3.4516 0.4417 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1966 0.9353 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5668 0.7900 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3399 -0.3388 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2506 -1.0740 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1624 -2.7038 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0420 -1.6849 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5484 -2.4562 -0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9418 0.1223 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1763 -0.9148 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8505 0.7684 1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4737 1.7865 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2608 2.5392 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4361 2.1010 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3314 -0.1316 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9960 0.5617 2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2326 0.7114 2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0499 -0.8653 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7878 2.3638 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0693 1.8786 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8700 -0.2165 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7056 0.1125 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3232 2.1652 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4935 1.7120 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4584 -0.5114 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2105 -0.8267 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9012 0.7499 2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9604 -0.5967 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3544 1.3097 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9060 2.0509 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9672 -0.7237 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0570 0.7614 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -0.8585 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9996 -3.0472 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2112 -2.5317 1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6189 -2.3369 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 1.6120 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 2.3685 2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8849 1.2603 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7356 0.5178 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -3.4991 0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6521 -0.6618 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5761 -2.4069 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9088 -1.2095 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 -2.9855 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3245 -0.0467 -2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9313 -1.9285 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8714 -2.7825 -1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2555 1.3230 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0267 1.3416 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0931 -0.0357 -2.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0883 0.1248 1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5754 1.1572 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0044 1.6583 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0575 1.0803 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2911 -0.5414 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5578 -1.6280 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5990 2.9985 3.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1678 2.7854 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9497 1.5893 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6135 1.4837 -3.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2819 -1.4368 -3.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0990 -1.5070 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7088 -3.6317 2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8765 -1.9369 3.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.3522 -1.2949 -1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0666 0.4676 -2.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8241 0.3075 -4.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7714 1.2728 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6596 1.9103 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5953 2.5182 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 18 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 3 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 6 82 1 0 7 83 1 6 8 84 1 0 8 85 1 0 8 86 1 0 9 87 1 0 9 88 1 0 10 89 1 0 10 90 1 0 11 91 1 0 11 92 1 0 12 93 1 6 13 94 1 0 13 95 1 0 13 96 1 0 14 97 1 0 14 98 1 0 15 99 1 0 15100 1 0 18101 1 6 19102 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 1 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 HMDB0060181 (3-Oxopristanoyl-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 2.371 45.601 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 3.705 43.291 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.040 43.291 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 14.374 43.291 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 19.709 43.291 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 35.919 47.141 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 32.839 47.141 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 6.372 44.831 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 11.707 44.831 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 5.039 45.601 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 7.706 45.601 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 10.373 45.601 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 13.041 45.601 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 15.708 45.601 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 17.042 44.831 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 29.045 45.601 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 30.378 44.831 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 25.044 44.831 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 23.710 45.601 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 38.380 55.611 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 34.379 48.681 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 46.167 59.681 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 41.238 60.973 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 3.705 44.831 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 9.040 44.831 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 14.374 44.831 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 19.709 44.831 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 18.375 45.601 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 39.714 56.381 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 27.711 44.831 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 43.675 61.492 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 42.151 56.899 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 41.121 55.755 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 34.379 45.601 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 45.082 62.118 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 43.514 59.960 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 33.046 44.831 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 41.381 58.233 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 21.043 45.601 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 34.379 47.141 0.000 0.00 0.00 C+0 HETATM 41 N UNK 0 45.243 63.649 0.000 0.00 0.00 N+0 HETATM 42 N UNK 0 26.377 45.601 0.000 0.00 0.00 N+0 HETATM 43 N UNK 0 31.712 45.601 0.000 0.00 0.00 N+0 HETATM 44 N UNK 0 46.328 61.213 0.000 0.00 0.00 N+0 HETATM 45 N UNK 0 44.760 59.055 0.000 0.00 0.00 N+0 HETATM 46 N UNK 0 42.268 62.118 0.000 0.00 0.00 N+0 HETATM 47 N UNK 0 42.008 59.640 0.000 0.00 0.00 N+0 HETATM 48 O UNK 0 18.375 47.141 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 27.711 43.291 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 43.683 56.738 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 35.713 44.831 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 33.046 43.291 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 21.043 47.141 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 39.266 54.362 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 41.327 52.073 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 39.152 52.188 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 37.817 51.967 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 36.277 54.635 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 37.253 50.991 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 34.173 50.991 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 38.380 54.071 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 35.713 49.451 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 39.875 57.913 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 41.441 54.248 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 35.713 52.531 0.000 0.00 0.00 O+0 HETATM 66 P UNK 0 40.297 53.218 0.000 0.00 0.00 P+0 HETATM 67 P UNK 0 37.047 53.301 0.000 0.00 0.00 P+0 HETATM 68 P UNK 0 35.713 50.991 0.000 0.00 0.00 P+0 HETATM 69 S UNK 0 22.376 44.831 0.000 0.00 0.00 S+0 CONECT 1 24 CONECT 2 24 CONECT 3 25 CONECT 4 26 CONECT 5 27 CONECT 6 40 CONECT 7 40 CONECT 8 10 11 CONECT 9 12 13 CONECT 10 8 24 CONECT 11 8 25 CONECT 12 9 25 CONECT 13 9 26 CONECT 14 15 26 CONECT 15 14 28 CONECT 16 17 30 CONECT 17 16 43 CONECT 18 19 42 CONECT 19 18 69 CONECT 20 29 61 CONECT 21 40 62 CONECT 22 44 45 CONECT 23 46 47 CONECT 24 1 2 10 CONECT 25 3 11 12 CONECT 26 4 13 14 CONECT 27 5 28 39 CONECT 28 15 27 48 CONECT 29 20 33 63 CONECT 30 16 42 49 CONECT 31 35 36 46 CONECT 32 33 38 50 CONECT 33 29 32 64 CONECT 34 37 40 51 CONECT 35 31 41 44 CONECT 36 31 45 47 CONECT 37 34 43 52 CONECT 38 32 47 63 CONECT 39 27 53 69 CONECT 40 6 7 21 34 CONECT 41 35 CONECT 42 18 30 CONECT 43 17 37 CONECT 44 22 35 CONECT 45 22 36 CONECT 46 23 31 CONECT 47 23 36 38 CONECT 48 28 CONECT 49 30 CONECT 50 32 CONECT 51 34 CONECT 52 37 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 20 67 CONECT 62 21 68 CONECT 63 29 38 CONECT 64 33 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 19 39 MASTER 0 0 0 0 0 0 0 0 69 0 142 0 END 3D PDB for HMDB0060181 (3-Oxopristanoyl-CoA)COMPND HMDB0060181 HETATM 1 C1 UNL 1 19.426 0.219 -0.039 1.00 0.00 C HETATM 2 C2 UNL 1 18.323 -0.775 0.120 1.00 0.00 C HETATM 3 C3 UNL 1 18.527 -2.000 -0.724 1.00 0.00 C HETATM 4 C4 UNL 1 16.970 -0.163 -0.239 1.00 0.00 C HETATM 5 C5 UNL 1 16.692 1.019 0.671 1.00 0.00 C HETATM 6 C6 UNL 1 15.365 1.673 0.366 1.00 0.00 C HETATM 7 C7 UNL 1 14.193 0.748 0.524 1.00 0.00 C HETATM 8 C8 UNL 1 14.113 0.240 1.929 1.00 0.00 C HETATM 9 C9 UNL 1 12.934 1.503 0.136 1.00 0.00 C HETATM 10 C10 UNL 1 11.717 0.601 0.278 1.00 0.00 C HETATM 11 C11 UNL 1 10.453 1.298 -0.101 1.00 0.00 C HETATM 12 C12 UNL 1 9.211 0.421 0.002 1.00 0.00 C HETATM 13 C13 UNL 1 9.022 -0.041 1.386 1.00 0.00 C HETATM 14 C14 UNL 1 8.057 1.038 -0.686 1.00 0.00 C HETATM 15 C15 UNL 1 6.799 0.280 -0.647 1.00 0.00 C HETATM 16 C16 UNL 1 6.126 0.165 0.642 1.00 0.00 C HETATM 17 O1 UNL 1 6.338 0.964 1.535 1.00 0.00 O HETATM 18 C17 UNL 1 5.140 -0.947 0.931 1.00 0.00 C HETATM 19 C18 UNL 1 5.828 -2.308 0.839 1.00 0.00 C HETATM 20 C19 UNL 1 4.621 -0.781 2.305 1.00 0.00 C HETATM 21 O2 UNL 1 4.937 -1.628 3.181 1.00 0.00 O HETATM 22 S1 UNL 1 3.568 0.513 2.892 1.00 0.00 S HETATM 23 C20 UNL 1 2.650 1.383 1.657 1.00 0.00 C HETATM 24 C21 UNL 1 1.459 0.618 1.150 1.00 0.00 C HETATM 25 N1 UNL 1 1.835 -0.632 0.592 1.00 0.00 N HETATM 26 C22 UNL 1 1.127 -1.664 0.384 1.00 0.00 C HETATM 27 O3 UNL 1 1.605 -2.836 -0.170 1.00 0.00 O HETATM 28 C23 UNL 1 -0.324 -1.646 0.753 1.00 0.00 C HETATM 29 C24 UNL 1 -1.129 -1.961 -0.503 1.00 0.00 C HETATM 30 N2 UNL 1 -2.521 -1.947 -0.158 1.00 0.00 N HETATM 31 C25 UNL 1 -3.368 -1.401 -0.947 1.00 0.00 C HETATM 32 O4 UNL 1 -2.966 -0.826 -2.121 1.00 0.00 O HETATM 33 C26 UNL 1 -4.793 -1.423 -0.533 1.00 0.00 C HETATM 34 O5 UNL 1 -5.480 -2.110 -1.540 1.00 0.00 O HETATM 35 C27 UNL 1 -5.289 -0.017 -0.427 1.00 0.00 C HETATM 36 C28 UNL 1 -5.156 0.663 -1.774 1.00 0.00 C HETATM 37 C29 UNL 1 -4.446 0.771 0.552 1.00 0.00 C HETATM 38 C30 UNL 1 -6.753 0.022 -0.057 1.00 0.00 C HETATM 39 O6 UNL 1 -7.040 -0.575 1.153 1.00 0.00 O HETATM 40 P1 UNL 1 -8.723 -0.467 1.452 1.00 0.00 P HETATM 41 O7 UNL 1 -9.105 -1.594 2.419 1.00 0.00 O HETATM 42 O8 UNL 1 -9.498 -0.680 -0.021 1.00 0.00 O HETATM 43 O9 UNL 1 -9.161 0.959 2.173 1.00 0.00 O HETATM 44 P2 UNL 1 -9.967 2.057 1.224 1.00 0.00 P HETATM 45 O10 UNL 1 -9.039 2.891 0.339 1.00 0.00 O HETATM 46 O11 UNL 1 -10.785 3.222 2.188 1.00 0.00 O HETATM 47 O12 UNL 1 -11.125 1.254 0.290 1.00 0.00 O HETATM 48 C31 UNL 1 -10.979 1.681 -1.017 1.00 0.00 C HETATM 49 C32 UNL 1 -11.931 1.093 -1.995 1.00 0.00 C HETATM 50 O13 UNL 1 -11.933 -0.271 -2.109 1.00 0.00 O HETATM 51 C33 UNL 1 -13.233 -0.698 -2.372 1.00 0.00 C HETATM 52 N3 UNL 1 -13.852 -1.182 -1.154 1.00 0.00 N HETATM 53 C34 UNL 1 -13.172 -1.541 -0.029 1.00 0.00 C HETATM 54 N4 UNL 1 -14.055 -1.943 0.915 1.00 0.00 N HETATM 55 C35 UNL 1 -15.288 -1.854 0.435 1.00 0.00 C HETATM 56 C36 UNL 1 -16.522 -2.137 0.981 1.00 0.00 C HETATM 57 N5 UNL 1 -16.715 -2.626 2.294 1.00 0.00 N HETATM 58 N6 UNL 1 -17.593 -1.929 0.199 1.00 0.00 N HETATM 59 C37 UNL 1 -17.473 -1.464 -1.067 1.00 0.00 C HETATM 60 N7 UNL 1 -16.274 -1.187 -1.605 1.00 0.00 N HETATM 61 C38 UNL 1 -15.163 -1.378 -0.861 1.00 0.00 C HETATM 62 C39 UNL 1 -13.991 0.546 -2.834 1.00 0.00 C HETATM 63 O14 UNL 1 -13.582 0.895 -4.123 1.00 0.00 O HETATM 64 C40 UNL 1 -13.367 1.540 -1.834 1.00 0.00 C HETATM 65 O15 UNL 1 -13.582 2.836 -2.218 1.00 0.00 O HETATM 66 P3 UNL 1 -14.432 3.618 -0.980 1.00 0.00 P HETATM 67 O16 UNL 1 -14.722 5.046 -1.294 1.00 0.00 O HETATM 68 O17 UNL 1 -15.869 2.724 -0.727 1.00 0.00 O HETATM 69 O18 UNL 1 -13.507 3.452 0.442 1.00 0.00 O HETATM 70 H1 UNL 1 19.197 0.935 -0.876 1.00 0.00 H HETATM 71 H2 UNL 1 19.567 0.790 0.896 1.00 0.00 H HETATM 72 H3 UNL 1 20.340 -0.339 -0.295 1.00 0.00 H HETATM 73 H4 UNL 1 18.251 -1.074 1.199 1.00 0.00 H HETATM 74 H5 UNL 1 19.162 -2.704 -0.131 1.00 0.00 H HETATM 75 H6 UNL 1 19.042 -1.685 -1.670 1.00 0.00 H HETATM 76 H7 UNL 1 17.548 -2.456 -0.979 1.00 0.00 H HETATM 77 H8 UNL 1 16.942 0.122 -1.305 1.00 0.00 H HETATM 78 H9 UNL 1 16.176 -0.915 -0.059 1.00 0.00 H HETATM 79 H10 UNL 1 16.850 0.768 1.720 1.00 0.00 H HETATM 80 H11 UNL 1 17.474 1.786 0.404 1.00 0.00 H HETATM 81 H12 UNL 1 15.261 2.539 1.072 1.00 0.00 H HETATM 82 H13 UNL 1 15.436 2.101 -0.653 1.00 0.00 H HETATM 83 H14 UNL 1 14.331 -0.132 -0.166 1.00 0.00 H HETATM 84 H15 UNL 1 14.996 0.562 2.516 1.00 0.00 H HETATM 85 H16 UNL 1 13.233 0.711 2.460 1.00 0.00 H HETATM 86 H17 UNL 1 14.050 -0.865 1.994 1.00 0.00 H HETATM 87 H18 UNL 1 12.788 2.364 0.810 1.00 0.00 H HETATM 88 H19 UNL 1 13.069 1.879 -0.886 1.00 0.00 H HETATM 89 H20 UNL 1 11.870 -0.217 -0.487 1.00 0.00 H HETATM 90 H21 UNL 1 11.706 0.113 1.249 1.00 0.00 H HETATM 91 H22 UNL 1 10.323 2.165 0.595 1.00 0.00 H HETATM 92 H23 UNL 1 10.493 1.712 -1.127 1.00 0.00 H HETATM 93 H24 UNL 1 9.458 -0.511 -0.643 1.00 0.00 H HETATM 94 H25 UNL 1 8.210 -0.827 1.462 1.00 0.00 H HETATM 95 H26 UNL 1 8.901 0.750 2.121 1.00 0.00 H HETATM 96 H27 UNL 1 9.960 -0.597 1.730 1.00 0.00 H HETATM 97 H28 UNL 1 8.354 1.310 -1.739 1.00 0.00 H HETATM 98 H29 UNL 1 7.906 2.051 -0.210 1.00 0.00 H HETATM 99 H30 UNL 1 6.967 -0.724 -1.130 1.00 0.00 H HETATM 100 H31 UNL 1 6.057 0.761 -1.368 1.00 0.00 H HETATM 101 H32 UNL 1 4.385 -0.859 0.133 1.00 0.00 H HETATM 102 H33 UNL 1 5.000 -3.047 0.633 1.00 0.00 H HETATM 103 H34 UNL 1 6.211 -2.532 1.852 1.00 0.00 H HETATM 104 H35 UNL 1 6.619 -2.337 0.079 1.00 0.00 H HETATM 105 H36 UNL 1 3.340 1.612 0.800 1.00 0.00 H HETATM 106 H37 UNL 1 2.301 2.369 2.043 1.00 0.00 H HETATM 107 H38 UNL 1 0.885 1.260 0.409 1.00 0.00 H HETATM 108 H39 UNL 1 0.736 0.518 2.003 1.00 0.00 H HETATM 109 H40 UNL 1 2.137 -3.499 0.398 1.00 0.00 H HETATM 110 H41 UNL 1 -0.652 -0.662 1.103 1.00 0.00 H HETATM 111 H42 UNL 1 -0.576 -2.407 1.502 1.00 0.00 H HETATM 112 H43 UNL 1 -0.909 -1.209 -1.276 1.00 0.00 H HETATM 113 H44 UNL 1 -0.886 -2.986 -0.858 1.00 0.00 H HETATM 114 H45 UNL 1 -2.325 -0.047 -2.139 1.00 0.00 H HETATM 115 H46 UNL 1 -4.931 -1.928 0.450 1.00 0.00 H HETATM 116 H47 UNL 1 -4.871 -2.783 -1.904 1.00 0.00 H HETATM 117 H48 UNL 1 -4.256 1.323 -1.821 1.00 0.00 H HETATM 118 H49 UNL 1 -6.027 1.342 -1.951 1.00 0.00 H HETATM 119 H50 UNL 1 -5.093 -0.036 -2.615 1.00 0.00 H HETATM 120 H51 UNL 1 -4.088 0.125 1.389 1.00 0.00 H HETATM 121 H52 UNL 1 -3.575 1.157 -0.002 1.00 0.00 H HETATM 122 H53 UNL 1 -5.004 1.658 0.957 1.00 0.00 H HETATM 123 H54 UNL 1 -7.057 1.080 -0.116 1.00 0.00 H HETATM 124 H55 UNL 1 -7.291 -0.541 -0.848 1.00 0.00 H HETATM 125 H56 UNL 1 -9.558 -1.628 -0.310 1.00 0.00 H HETATM 126 H57 UNL 1 -10.599 2.999 3.114 1.00 0.00 H HETATM 127 H58 UNL 1 -11.168 2.785 -0.993 1.00 0.00 H HETATM 128 H59 UNL 1 -9.950 1.589 -1.419 1.00 0.00 H HETATM 129 H60 UNL 1 -11.613 1.484 -3.009 1.00 0.00 H HETATM 130 H61 UNL 1 -13.282 -1.437 -3.190 1.00 0.00 H HETATM 131 H62 UNL 1 -12.099 -1.507 0.079 1.00 0.00 H HETATM 132 H63 UNL 1 -16.709 -3.632 2.568 1.00 0.00 H HETATM 133 H64 UNL 1 -16.876 -1.937 3.061 1.00 0.00 H HETATM 134 H65 UNL 1 -18.352 -1.295 -1.706 1.00 0.00 H HETATM 135 H66 UNL 1 -15.067 0.468 -2.736 1.00 0.00 H HETATM 136 H67 UNL 1 -12.824 0.307 -4.385 1.00 0.00 H HETATM 137 H68 UNL 1 -13.771 1.273 -0.837 1.00 0.00 H HETATM 138 H69 UNL 1 -15.660 1.910 -0.170 1.00 0.00 H HETATM 139 H70 UNL 1 -13.595 2.518 0.783 1.00 0.00 H CONECT 1 2 70 71 72 CONECT 2 3 4 73 CONECT 3 74 75 76 CONECT 4 5 77 78 CONECT 5 6 79 80 CONECT 6 7 81 82 CONECT 7 8 9 83 CONECT 8 84 85 86 CONECT 9 10 87 88 CONECT 10 11 89 90 CONECT 11 12 91 92 CONECT 12 13 14 93 CONECT 13 94 95 96 CONECT 14 15 97 98 CONECT 15 16 99 100 CONECT 16 17 17 18 CONECT 18 19 20 101 CONECT 19 102 103 104 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 HMDB0060181 (3-Oxopristanoyl-CoA)CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC(=O)[C@@H](C)C(=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 HMDB0060181 (3-Oxopristanoyl-CoA)InChI=1S/C40H70N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-27,29,32-34,38,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/t25-,26-,27-,29-,32-,33-,34+,38-/m1/s1 3D Structure for HMDB0060181 (3-Oxopristanoyl-CoA) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C40H70N7O18P3S | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1062.006 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1061.371088697 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2R,6R,10R)-2,6,10,14-tetramethyl-3-oxopentadecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2R,6R,10R)-2,6,10,14-tetramethyl-3-oxopentadecanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC(=O)[C@@H](C)C(=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/C40H70N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-27,29,32-34,38,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/t25-,26-,27-,29-,32-,33-,34+,38-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NQFYRDGBRBDQQG-JJNGQNJBSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated 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 3-oxoacyl 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 | 131769862 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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