Showing metabocard for trans-2-all-cis-6,9,12,15,18-Tetracosahexaenoyl-CoA (HMDB0060219)
Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2013-05-09 21:08:25 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 03:17:41 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0060219 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | trans-2-all-cis-6,9,12,15,18-Tetracosahexaenoyl-CoA | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | trans-2-all-cis-6,9,12,15,18-Tetracosahexaenoyl-CoA belongs to the class of organic compounds known as long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl chain of 13 to 21 carbon atoms. trans-2-all-cis-6,9,12,15,18-Tetracosahexaenoyl-CoA is a strong basic compound (based on its pKa). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0060219 (trans-2-all-cis-6,9,12,15,18-Tetracosahexaenoyl-CoA)Mrv0541 05091314082D 73 75 0 0 0 0 999 V2000 -9.7039 10.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7217 -0.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5467 0.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9895 11.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2750 10.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5605 11.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8461 10.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1316 11.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4171 10.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4171 10.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7026 9.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7026 8.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4171 8.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4171 7.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1316 7.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8461 7.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8461 8.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5605 8.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2750 8.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9895 8.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7039 8.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7039 7.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4184 7.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4184 6.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1329 6.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9908 2.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7052 2.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2763 4.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5618 5.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5631 -4.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8486 -0.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.3919 -5.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.8928 -7.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9756 -5.3819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.9908 3.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1329 5.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.0489 -6.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2532 -6.6876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -17.6401 -6.1356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.4197 0.2529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -21.8335 -6.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.4358 -6.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4197 1.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9676 -6.2751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -16.1342 -0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.4466 -7.0473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.2763 3.9654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.7052 1.4904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -22.0050 -5.6883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -20.6073 -5.3912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -20.7133 -7.5039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -19.7213 -6.6107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.7052 3.9654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4184 4.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.1669 -7.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7052 -0.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.1342 1.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.3628 -7.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.3232 -7.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.7935 -6.8368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.8486 -3.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.2776 -2.8260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.2776 -2.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.9756 -1.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.9756 -3.9530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.8486 -1.3971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.7961 -5.4682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.8331 -6.3071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.1506 -2.5240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.5782 -7.0917 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -17.5631 -3.2385 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -17.5631 -1.8096 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -11.8474 4.7904 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 2 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 2 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 25 24 2 0 0 0 0 27 26 1 0 0 0 0 29 28 1 0 0 0 0 34 30 1 1 0 0 0 35 26 1 0 0 0 0 36 25 1 0 0 0 0 39 34 1 0 0 0 0 39 38 1 0 0 0 0 41 37 2 0 0 0 0 42 37 1 0 0 0 0 43 40 1 0 0 0 0 44 38 1 0 0 0 0 45 2 1 0 0 0 0 45 3 1 0 0 0 0 45 31 1 0 0 0 0 45 40 1 0 0 0 0 46 41 1 0 0 0 0 47 28 1 4 0 0 0 47 35 2 0 0 0 0 48 27 1 4 0 0 0 48 43 2 0 0 0 0 49 32 2 0 0 0 0 49 41 1 0 0 0 0 50 32 1 0 0 0 0 50 42 2 0 0 0 0 51 33 2 0 0 0 0 51 37 1 0 0 0 0 52 33 1 0 0 0 0 52 42 1 0 0 0 0 44 52 1 1 0 0 0 53 35 1 0 0 0 0 54 36 2 0 0 0 0 38 55 1 1 0 0 0 40 56 1 6 0 0 0 57 43 1 0 0 0 0 65 30 1 0 0 0 0 66 31 1 0 0 0 0 67 34 1 0 0 0 0 67 44 1 0 0 0 0 39 68 1 1 0 0 0 70 58 1 0 0 0 0 70 59 1 0 0 0 0 70 60 2 0 0 0 0 70 68 1 0 0 0 0 71 61 1 0 0 0 0 71 62 2 0 0 0 0 71 65 1 0 0 0 0 71 69 1 0 0 0 0 72 63 1 0 0 0 0 72 64 2 0 0 0 0 72 66 1 0 0 0 0 72 69 1 0 0 0 0 73 29 1 0 0 0 0 73 36 1 0 0 0 0 M END 3D MOL for HMDB0060219 (trans-2-all-cis-6,9,12,15,18-Tetracosahexaenoyl-CoA)HMDB0060219 RDKit 3D trans-2-all-cis-6,9,12,15,18-Tetracosahexaenoyl-CoA 143145 0 0 0 0 0 0 0 0999 V2000 -2.2306 -6.3363 5.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5789 -4.9183 5.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7281 -4.4623 4.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2773 -4.5255 4.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0882 -3.6375 5.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5328 -3.7970 5.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 -2.7923 5.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9536 -1.3800 5.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4038 -0.6201 6.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 0.3316 6.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9035 0.7767 5.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3383 0.4881 5.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2828 1.3409 5.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0939 2.8004 5.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7100 3.2455 3.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1119 3.8746 2.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 4.2397 3.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6860 5.7395 2.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0568 6.4413 2.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1952 5.8279 1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 6.4419 1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 5.8159 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2451 5.1846 0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 4.5290 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2073 3.9821 0.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3348 4.3907 -1.8665 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6887 3.2474 -2.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0173 3.8374 -1.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0221 2.8071 -2.2945 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9188 2.5044 -1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9733 3.0870 -0.1712 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9206 1.4586 -1.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7861 0.3853 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4021 -0.0297 -0.7529 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8768 -0.7810 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 -1.2050 1.2028 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4525 -1.1720 0.0436 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3741 -2.5386 -0.0718 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7574 -0.5905 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3049 -1.1198 2.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0381 0.9238 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 -0.7834 1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 -0.1634 0.1008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 -0.3428 0.1644 P 0 0 0 0 0 5 0 0 0 0 0 0 1.5469 0.6852 1.1464 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4508 -1.8710 0.6598 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6649 0.0962 -1.3378 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 0.2839 -1.0661 P 0 0 0 0 0 5 0 0 0 0 0 0 3.7770 -0.5514 0.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 1.8840 -0.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1514 -0.1940 -2.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 -0.9939 -3.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 -1.4710 -4.5081 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3665 -0.5228 -5.3761 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 -0.2357 -6.2559 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8480 1.0972 -6.0182 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 2.0185 -5.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6914 3.1361 -5.2659 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 2.9340 -6.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5383 3.7536 -6.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 5.0754 -5.8400 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4087 3.2126 -7.1501 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2929 1.9526 -7.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7533 1.1547 -7.2884 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7087 1.6394 -6.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3511 -1.2953 -6.1718 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1497 -0.8808 -5.6058 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0251 -2.3539 -5.3221 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0560 -2.9505 -4.5369 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9698 -4.6125 -4.6378 P 0 0 0 0 0 5 0 0 0 0 0 0 2.7697 -5.1920 -5.7759 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 -5.2577 -3.1655 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3515 -5.0905 -4.8136 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5819 -6.7536 4.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 -6.3263 6.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 -6.9143 5.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3695 -4.2353 6.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6581 -4.8655 4.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9769 -5.2065 3.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 -3.4757 3.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0676 -5.5406 4.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2957 -4.1691 3.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4331 -4.1211 6.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 -2.6549 5.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 -4.8298 6.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4306 -3.0183 5.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8563 -1.2535 5.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4804 -1.0411 4.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0028 -0.8582 7.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 0.8671 7.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7188 1.8869 5.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 0.3380 4.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6032 -0.5792 5.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3517 1.0089 5.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1052 3.1201 5.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 3.2533 6.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7816 3.0137 3.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6168 4.1840 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 4.0353 4.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1845 3.7646 2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3129 6.2790 3.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1533 7.5517 2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0830 4.7657 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 6.1214 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4915 6.2884 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 7.5410 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9949 5.8584 -0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3195 5.2030 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7264 3.1748 -3.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 2.2451 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0641 4.0358 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2945 4.7420 -2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0237 4.0921 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9124 1.9107 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6851 1.0085 -2.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9688 0.8572 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5054 -0.4474 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1846 -0.6371 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0375 -0.6735 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6274 -3.0656 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0581 -0.4113 2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 -1.1988 3.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7347 -2.1392 2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7555 1.1635 2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 1.1768 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0528 1.4131 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0024 -1.8498 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8477 -0.2594 2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1067 -1.8373 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8605 2.4195 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0462 -1.8776 -2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3652 -0.4570 -3.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 -2.1159 -4.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8458 -0.2768 -7.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3787 1.9653 -4.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 5.4536 -5.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2729 5.7029 -5.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0984 1.5946 -8.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0827 -1.6936 -7.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7783 -1.6503 -5.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -3.0494 -5.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9077 -5.9717 -2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -4.3664 -4.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 3 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 2 3 35 36 1 0 35 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 39 41 1 0 39 42 1 0 42 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 2 0 48 50 1 0 48 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 2 0 58 59 1 0 59 60 2 0 60 61 1 0 60 62 1 0 62 63 2 0 63 64 1 0 64 65 2 0 55 66 1 0 66 67 1 0 66 68 1 0 68 69 1 0 69 70 1 0 70 71 2 0 70 72 1 0 70 73 1 0 68 53 1 0 65 56 1 0 65 59 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 0 2 78 1 0 3 79 1 0 3 80 1 0 4 81 1 0 4 82 1 0 5 83 1 0 5 84 1 0 6 85 1 0 7 86 1 0 8 87 1 0 8 88 1 0 9 89 1 0 10 90 1 0 11 91 1 0 11 92 1 0 12 93 1 0 13 94 1 0 14 95 1 0 14 96 1 0 15 97 1 0 16 98 1 0 17 99 1 0 17100 1 0 18101 1 0 19102 1 0 20103 1 0 20104 1 0 21105 1 0 21106 1 0 22107 1 0 23108 1 0 27109 1 0 27110 1 0 28111 1 0 28112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 36118 1 0 37119 1 6 38120 1 0 40121 1 0 40122 1 0 40123 1 0 41124 1 0 41125 1 0 41126 1 0 42127 1 0 42128 1 0 46129 1 0 50130 1 0 52131 1 0 52132 1 0 53133 1 1 55134 1 6 57135 1 0 61136 1 0 61137 1 0 63138 1 0 66139 1 6 67140 1 0 68141 1 6 72142 1 0 73143 1 0 M END 3D SDF for HMDB0060219 (trans-2-all-cis-6,9,12,15,18-Tetracosahexaenoyl-CoA)Mrv0541 05091314082D 73 75 0 0 0 0 999 V2000 -9.7039 10.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7217 -0.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5467 0.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9895 11.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2750 10.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5605 11.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8461 10.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1316 11.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4171 10.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4171 10.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7026 9.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7026 8.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4171 8.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4171 7.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1316 7.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8461 7.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8461 8.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5605 8.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2750 8.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9895 8.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7039 8.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7039 7.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4184 7.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4184 6.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1329 6.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9908 2.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7052 2.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2763 4.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5618 5.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5631 -4.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8486 -0.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.3919 -5.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.8928 -7.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9756 -5.3819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.9908 3.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1329 5.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.0489 -6.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2532 -6.6876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -17.6401 -6.1356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.4197 0.2529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -21.8335 -6.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.4358 -6.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4197 1.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9676 -6.2751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -16.1342 -0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.4466 -7.0473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.2763 3.9654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.7052 1.4904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -22.0050 -5.6883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -20.6073 -5.3912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -20.7133 -7.5039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -19.7213 -6.6107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.7052 3.9654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4184 4.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.1669 -7.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7052 -0.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.1342 1.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.3628 -7.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.3232 -7.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.7935 -6.8368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.8486 -3.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.2776 -2.8260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.2776 -2.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.9756 -1.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.9756 -3.9530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.8486 -1.3971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.7961 -5.4682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.8331 -6.3071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.1506 -2.5240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.5782 -7.0917 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -17.5631 -3.2385 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -17.5631 -1.8096 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -11.8474 4.7904 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 2 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 2 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 25 24 2 0 0 0 0 27 26 1 0 0 0 0 29 28 1 0 0 0 0 34 30 1 1 0 0 0 35 26 1 0 0 0 0 36 25 1 0 0 0 0 39 34 1 0 0 0 0 39 38 1 0 0 0 0 41 37 2 0 0 0 0 42 37 1 0 0 0 0 43 40 1 0 0 0 0 44 38 1 0 0 0 0 45 2 1 0 0 0 0 45 3 1 0 0 0 0 45 31 1 0 0 0 0 45 40 1 0 0 0 0 46 41 1 0 0 0 0 47 28 1 4 0 0 0 47 35 2 0 0 0 0 48 27 1 4 0 0 0 48 43 2 0 0 0 0 49 32 2 0 0 0 0 49 41 1 0 0 0 0 50 32 1 0 0 0 0 50 42 2 0 0 0 0 51 33 2 0 0 0 0 51 37 1 0 0 0 0 52 33 1 0 0 0 0 52 42 1 0 0 0 0 44 52 1 1 0 0 0 53 35 1 0 0 0 0 54 36 2 0 0 0 0 38 55 1 1 0 0 0 40 56 1 6 0 0 0 57 43 1 0 0 0 0 65 30 1 0 0 0 0 66 31 1 0 0 0 0 67 34 1 0 0 0 0 67 44 1 0 0 0 0 39 68 1 1 0 0 0 70 58 1 0 0 0 0 70 59 1 0 0 0 0 70 60 2 0 0 0 0 70 68 1 0 0 0 0 71 61 1 0 0 0 0 71 62 2 0 0 0 0 71 65 1 0 0 0 0 71 69 1 0 0 0 0 72 63 1 0 0 0 0 72 64 2 0 0 0 0 72 66 1 0 0 0 0 72 69 1 0 0 0 0 73 29 1 0 0 0 0 73 36 1 0 0 0 0 M END > <DATABASE_ID> HMDB0060219 > <DATABASE_NAME> hmdb > <SMILES> CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=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/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38+,39+,40-,44-/m0/s1 > <INCHI_KEY> UYOKHWFEUAJFMG-FEMJCMIVSA-N > <FORMULA> C45H70N7O17P3S > <MOLECULAR_WEIGHT> 1106.06 > <EXACT_MASS> 1105.376174075 > <JCHEM_ACCEPTOR_COUNT> 19 > <JCHEM_AVERAGE_POLARIZABILITY> 109.39296788866137 > <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-3,3-dimethyl-N-[2-({2-[(2E,6Z,9Z,12Z,15Z,18Z)-tetracosa-2,6,9,12,15,18-hexaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid > <ALOGPS_LOGP> 4.51 > <JCHEM_LOGP> 1.8863559121427393 > <ALOGPS_LOGS> -4.39 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 1.9024915107036313 > <JCHEM_PKA_STRONGEST_ACIDIC> 0.8206451852882912 > <JCHEM_PKA_STRONGEST_BASIC> 4.932844669274376 > <JCHEM_POLAR_SURFACE_AREA> 370.61000000000007 > <JCHEM_REFRACTIVITY> 281.1756000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 36 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.50e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-4-[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E,6Z,9Z,12Z,15Z,18Z)-tetracosa-2,6,9,12,15,18-hexaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0060219 (trans-2-all-cis-6,9,12,15,18-Tetracosahexaenoyl-CoA)HMDB0060219 RDKit 3D trans-2-all-cis-6,9,12,15,18-Tetracosahexaenoyl-CoA 143145 0 0 0 0 0 0 0 0999 V2000 -2.2306 -6.3363 5.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5789 -4.9183 5.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7281 -4.4623 4.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2773 -4.5255 4.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0882 -3.6375 5.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5328 -3.7970 5.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 -2.7923 5.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9536 -1.3800 5.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4038 -0.6201 6.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 0.3316 6.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9035 0.7767 5.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3383 0.4881 5.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2828 1.3409 5.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0939 2.8004 5.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7100 3.2455 3.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1119 3.8746 2.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 4.2397 3.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6860 5.7395 2.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0568 6.4413 2.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1952 5.8279 1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 6.4419 1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 5.8159 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2451 5.1846 0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 4.5290 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2073 3.9821 0.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3348 4.3907 -1.8665 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6887 3.2474 -2.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0173 3.8374 -1.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0221 2.8071 -2.2945 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9188 2.5044 -1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9733 3.0870 -0.1712 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9206 1.4586 -1.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7861 0.3853 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4021 -0.0297 -0.7529 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8768 -0.7810 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 -1.2050 1.2028 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4525 -1.1720 0.0436 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3741 -2.5386 -0.0718 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7574 -0.5905 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3049 -1.1198 2.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0381 0.9238 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 -0.7834 1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 -0.1634 0.1008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 -0.3428 0.1644 P 0 0 0 0 0 5 0 0 0 0 0 0 1.5469 0.6852 1.1464 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4508 -1.8710 0.6598 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6649 0.0962 -1.3378 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 0.2839 -1.0661 P 0 0 0 0 0 5 0 0 0 0 0 0 3.7770 -0.5514 0.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 1.8840 -0.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1514 -0.1940 -2.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 -0.9939 -3.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 -1.4710 -4.5081 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3665 -0.5228 -5.3761 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 -0.2357 -6.2559 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8480 1.0972 -6.0182 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 2.0185 -5.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6914 3.1361 -5.2659 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 2.9340 -6.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5383 3.7536 -6.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 5.0754 -5.8400 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4087 3.2126 -7.1501 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2929 1.9526 -7.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7533 1.1547 -7.2884 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7087 1.6394 -6.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3511 -1.2953 -6.1718 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1497 -0.8808 -5.6058 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0251 -2.3539 -5.3221 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0560 -2.9505 -4.5369 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9698 -4.6125 -4.6378 P 0 0 0 0 0 5 0 0 0 0 0 0 2.7697 -5.1920 -5.7759 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 -5.2577 -3.1655 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3515 -5.0905 -4.8136 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5819 -6.7536 4.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 -6.3263 6.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 -6.9143 5.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3695 -4.2353 6.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6581 -4.8655 4.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9769 -5.2065 3.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 -3.4757 3.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0676 -5.5406 4.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2957 -4.1691 3.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4331 -4.1211 6.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 -2.6549 5.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 -4.8298 6.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4306 -3.0183 5.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8563 -1.2535 5.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4804 -1.0411 4.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0028 -0.8582 7.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 0.8671 7.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7188 1.8869 5.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 0.3380 4.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6032 -0.5792 5.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3517 1.0089 5.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1052 3.1201 5.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 3.2533 6.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7816 3.0137 3.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6168 4.1840 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 4.0353 4.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1845 3.7646 2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3129 6.2790 3.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1533 7.5517 2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0830 4.7657 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 6.1214 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4915 6.2884 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 7.5410 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9949 5.8584 -0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3195 5.2030 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7264 3.1748 -3.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 2.2451 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0641 4.0358 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2945 4.7420 -2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0237 4.0921 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9124 1.9107 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6851 1.0085 -2.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9688 0.8572 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5054 -0.4474 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1846 -0.6371 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0375 -0.6735 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6274 -3.0656 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0581 -0.4113 2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 -1.1988 3.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7347 -2.1392 2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7555 1.1635 2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 1.1768 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0528 1.4131 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0024 -1.8498 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8477 -0.2594 2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1067 -1.8373 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8605 2.4195 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0462 -1.8776 -2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3652 -0.4570 -3.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 -2.1159 -4.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8458 -0.2768 -7.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3787 1.9653 -4.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 5.4536 -5.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2729 5.7029 -5.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0984 1.5946 -8.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0827 -1.6936 -7.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7783 -1.6503 -5.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -3.0494 -5.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9077 -5.9717 -2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -4.3664 -4.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 3 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 2 3 35 36 1 0 35 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 39 41 1 0 39 42 1 0 42 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 2 0 48 50 1 0 48 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 2 0 58 59 1 0 59 60 2 0 60 61 1 0 60 62 1 0 62 63 2 0 63 64 1 0 64 65 2 0 55 66 1 0 66 67 1 0 66 68 1 0 68 69 1 0 69 70 1 0 70 71 2 0 70 72 1 0 70 73 1 0 68 53 1 0 65 56 1 0 65 59 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 0 2 78 1 0 3 79 1 0 3 80 1 0 4 81 1 0 4 82 1 0 5 83 1 0 5 84 1 0 6 85 1 0 7 86 1 0 8 87 1 0 8 88 1 0 9 89 1 0 10 90 1 0 11 91 1 0 11 92 1 0 12 93 1 0 13 94 1 0 14 95 1 0 14 96 1 0 15 97 1 0 16 98 1 0 17 99 1 0 17100 1 0 18101 1 0 19102 1 0 20103 1 0 20104 1 0 21105 1 0 21106 1 0 22107 1 0 23108 1 0 27109 1 0 27110 1 0 28111 1 0 28112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 36118 1 0 37119 1 6 38120 1 0 40121 1 0 40122 1 0 40123 1 0 41124 1 0 41125 1 0 41126 1 0 42127 1 0 42128 1 0 46129 1 0 50130 1 0 52131 1 0 52132 1 0 53133 1 1 55134 1 6 57135 1 0 61136 1 0 61137 1 0 63138 1 0 66139 1 6 67140 1 0 68141 1 6 72142 1 0 73143 1 0 M END PDB for HMDB0060219 (trans-2-all-cis-6,9,12,15,18-Tetracosahexaenoyl-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 -18.114 20.492 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -29.347 -1.631 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -30.887 1.036 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -16.780 21.262 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -15.447 20.492 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -14.113 21.262 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -12.779 20.492 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -11.446 21.262 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -10.112 20.492 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -10.112 18.952 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -8.778 18.182 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -8.778 16.642 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -10.112 15.872 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -10.112 14.332 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -11.446 13.562 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -12.779 14.332 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -12.779 15.872 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -14.113 16.642 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -15.447 15.872 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -16.780 16.642 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -18.114 15.872 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -18.114 14.332 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -19.448 13.562 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -19.448 12.022 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -20.781 11.252 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -26.116 5.092 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -27.450 4.322 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -24.782 8.942 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -23.449 9.712 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -32.784 -8.713 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -31.451 -1.068 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -39.932 -9.588 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -37.133 -13.846 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -33.554 -10.046 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -26.116 6.632 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -20.781 9.712 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -39.291 -12.600 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -34.073 -12.484 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -32.928 -11.453 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -28.783 0.472 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -40.756 -12.125 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -38.147 -11.570 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -28.783 2.012 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -35.406 -11.714 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -30.117 -0.298 0.000 0.00 0.00 C+0 HETATM 46 N UNK 0 -41.900 -13.155 0.000 0.00 0.00 N+0 HETATM 47 N UNK 0 -24.782 7.402 0.000 0.00 0.00 N+0 HETATM 48 N UNK 0 -27.450 2.782 0.000 0.00 0.00 N+0 HETATM 49 N UNK 0 -41.076 -10.618 0.000 0.00 0.00 N+0 HETATM 50 N UNK 0 -38.467 -10.064 0.000 0.00 0.00 N+0 HETATM 51 N UNK 0 -38.665 -14.007 0.000 0.00 0.00 N+0 HETATM 52 N UNK 0 -36.813 -12.340 0.000 0.00 0.00 N+0 HETATM 53 O UNK 0 -27.450 7.402 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -19.448 8.942 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -33.912 -14.015 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -27.450 -0.298 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -30.117 2.782 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -32.411 -13.714 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -30.470 -14.703 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -29.481 -12.762 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -31.451 -6.815 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -34.118 -5.275 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -34.118 -4.148 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -33.554 -2.044 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -33.554 -7.379 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -31.451 -2.608 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -35.086 -10.207 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -31.422 -11.773 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -32.014 -4.711 0.000 0.00 0.00 O+0 HETATM 70 P UNK 0 -30.946 -13.238 0.000 0.00 0.00 P+0 HETATM 71 P UNK 0 -32.784 -6.045 0.000 0.00 0.00 P+0 HETATM 72 P UNK 0 -32.784 -3.378 0.000 0.00 0.00 P+0 HETATM 73 S UNK 0 -22.115 8.942 0.000 0.00 0.00 S+0 CONECT 1 4 CONECT 2 45 CONECT 3 45 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 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 36 CONECT 26 27 35 CONECT 27 26 48 CONECT 28 29 47 CONECT 29 28 73 CONECT 30 34 65 CONECT 31 45 66 CONECT 32 49 50 CONECT 33 51 52 CONECT 34 30 39 67 CONECT 35 26 47 53 CONECT 36 25 54 73 CONECT 37 41 42 51 CONECT 38 39 44 55 CONECT 39 34 38 68 CONECT 40 43 45 56 CONECT 41 37 46 49 CONECT 42 37 50 52 CONECT 43 40 48 57 CONECT 44 38 52 67 CONECT 45 2 3 31 40 CONECT 46 41 CONECT 47 28 35 CONECT 48 27 43 CONECT 49 32 41 CONECT 50 32 42 CONECT 51 33 37 CONECT 52 33 42 44 CONECT 53 35 CONECT 54 36 CONECT 55 38 CONECT 56 40 CONECT 57 43 CONECT 58 70 CONECT 59 70 CONECT 60 70 CONECT 61 71 CONECT 62 71 CONECT 63 72 CONECT 64 72 CONECT 65 30 71 CONECT 66 31 72 CONECT 67 34 44 CONECT 68 39 70 CONECT 69 71 72 CONECT 70 58 59 60 68 CONECT 71 61 62 65 69 CONECT 72 63 64 66 69 CONECT 73 29 36 MASTER 0 0 0 0 0 0 0 0 73 0 150 0 END 3D PDB for HMDB0060219 (trans-2-all-cis-6,9,12,15,18-Tetracosahexaenoyl-CoA)COMPND HMDB0060219 HETATM 1 C1 UNL 1 -2.231 -6.336 5.593 1.00 0.00 C HETATM 2 C2 UNL 1 -2.579 -4.918 5.201 1.00 0.00 C HETATM 3 C3 UNL 1 -1.728 -4.462 4.018 1.00 0.00 C HETATM 4 C4 UNL 1 -0.277 -4.526 4.374 1.00 0.00 C HETATM 5 C5 UNL 1 0.088 -3.638 5.569 1.00 0.00 C HETATM 6 C6 UNL 1 1.533 -3.797 5.811 1.00 0.00 C HETATM 7 C7 UNL 1 2.362 -2.792 5.761 1.00 0.00 C HETATM 8 C8 UNL 1 1.954 -1.380 5.462 1.00 0.00 C HETATM 9 C9 UNL 1 2.404 -0.620 6.684 1.00 0.00 C HETATM 10 C10 UNL 1 3.275 0.332 6.585 1.00 0.00 C HETATM 11 C11 UNL 1 3.904 0.777 5.326 1.00 0.00 C HETATM 12 C12 UNL 1 5.338 0.488 5.419 1.00 0.00 C HETATM 13 C13 UNL 1 6.283 1.341 5.353 1.00 0.00 C HETATM 14 C14 UNL 1 6.094 2.800 5.170 1.00 0.00 C HETATM 15 C15 UNL 1 6.710 3.245 3.922 1.00 0.00 C HETATM 16 C16 UNL 1 6.112 3.875 2.980 1.00 0.00 C HETATM 17 C17 UNL 1 4.663 4.240 3.076 1.00 0.00 C HETATM 18 C18 UNL 1 4.686 5.739 2.947 1.00 0.00 C HETATM 19 C19 UNL 1 4.057 6.441 2.061 1.00 0.00 C HETATM 20 C20 UNL 1 3.195 5.828 1.032 1.00 0.00 C HETATM 21 C21 UNL 1 1.780 6.442 1.184 1.00 0.00 C HETATM 22 C22 UNL 1 0.834 5.816 0.225 1.00 0.00 C HETATM 23 C23 UNL 1 -0.245 5.185 0.664 1.00 0.00 C HETATM 24 C24 UNL 1 -1.254 4.529 -0.100 1.00 0.00 C HETATM 25 O1 UNL 1 -2.207 3.982 0.548 1.00 0.00 O HETATM 26 S1 UNL 1 -1.335 4.391 -1.866 1.00 0.00 S HETATM 27 C25 UNL 1 -2.689 3.247 -2.344 1.00 0.00 C HETATM 28 C26 UNL 1 -4.017 3.837 -1.927 1.00 0.00 C HETATM 29 N1 UNL 1 -5.022 2.807 -2.295 1.00 0.00 N HETATM 30 C27 UNL 1 -5.919 2.504 -1.404 1.00 0.00 C HETATM 31 O2 UNL 1 -5.973 3.087 -0.171 1.00 0.00 O HETATM 32 C28 UNL 1 -6.921 1.459 -1.789 1.00 0.00 C HETATM 33 C29 UNL 1 -6.786 0.385 -0.696 1.00 0.00 C HETATM 34 N2 UNL 1 -5.402 -0.030 -0.753 1.00 0.00 N HETATM 35 C30 UNL 1 -4.877 -0.781 0.151 1.00 0.00 C HETATM 36 O3 UNL 1 -5.656 -1.205 1.203 1.00 0.00 O HETATM 37 C31 UNL 1 -3.453 -1.172 0.044 1.00 0.00 C HETATM 38 O4 UNL 1 -3.374 -2.539 -0.072 1.00 0.00 O HETATM 39 C32 UNL 1 -2.757 -0.591 1.245 1.00 0.00 C HETATM 40 C33 UNL 1 -3.305 -1.120 2.536 1.00 0.00 C HETATM 41 C34 UNL 1 -3.038 0.924 1.207 1.00 0.00 C HETATM 42 C35 UNL 1 -1.254 -0.783 1.228 1.00 0.00 C HETATM 43 O5 UNL 1 -0.703 -0.163 0.101 1.00 0.00 O HETATM 44 P1 UNL 1 0.967 -0.343 0.164 1.00 0.00 P HETATM 45 O6 UNL 1 1.547 0.685 1.146 1.00 0.00 O HETATM 46 O7 UNL 1 1.451 -1.871 0.660 1.00 0.00 O HETATM 47 O8 UNL 1 1.665 0.096 -1.338 1.00 0.00 O HETATM 48 P2 UNL 1 3.328 0.284 -1.066 1.00 0.00 P HETATM 49 O9 UNL 1 3.777 -0.551 0.130 1.00 0.00 O HETATM 50 O10 UNL 1 3.664 1.884 -0.745 1.00 0.00 O HETATM 51 O11 UNL 1 4.151 -0.194 -2.481 1.00 0.00 O HETATM 52 C36 UNL 1 3.296 -0.994 -3.248 1.00 0.00 C HETATM 53 C37 UNL 1 3.947 -1.471 -4.508 1.00 0.00 C HETATM 54 O12 UNL 1 4.366 -0.523 -5.376 1.00 0.00 O HETATM 55 C38 UNL 1 3.376 -0.236 -6.256 1.00 0.00 C HETATM 56 N3 UNL 1 2.848 1.097 -6.018 1.00 0.00 N HETATM 57 C39 UNL 1 3.452 2.019 -5.261 1.00 0.00 C HETATM 58 N4 UNL 1 2.691 3.136 -5.266 1.00 0.00 N HETATM 59 C40 UNL 1 1.597 2.934 -6.027 1.00 0.00 C HETATM 60 C41 UNL 1 0.538 3.754 -6.340 1.00 0.00 C HETATM 61 N5 UNL 1 0.454 5.075 -5.840 1.00 0.00 N HETATM 62 N6 UNL 1 -0.409 3.213 -7.150 1.00 0.00 N HETATM 63 C42 UNL 1 -0.293 1.953 -7.603 1.00 0.00 C HETATM 64 N7 UNL 1 0.753 1.155 -7.288 1.00 0.00 N HETATM 65 C43 UNL 1 1.709 1.639 -6.496 1.00 0.00 C HETATM 66 C44 UNL 1 2.351 -1.295 -6.172 1.00 0.00 C HETATM 67 O13 UNL 1 1.150 -0.881 -5.606 1.00 0.00 O HETATM 68 C45 UNL 1 3.025 -2.354 -5.322 1.00 0.00 C HETATM 69 O14 UNL 1 2.056 -2.950 -4.537 1.00 0.00 O HETATM 70 P3 UNL 1 1.970 -4.612 -4.638 1.00 0.00 P HETATM 71 O15 UNL 1 2.770 -5.192 -5.776 1.00 0.00 O HETATM 72 O16 UNL 1 2.510 -5.258 -3.165 1.00 0.00 O HETATM 73 O17 UNL 1 0.351 -5.090 -4.814 1.00 0.00 O HETATM 74 H1 UNL 1 -1.582 -6.754 4.775 1.00 0.00 H HETATM 75 H2 UNL 1 -1.707 -6.326 6.556 1.00 0.00 H HETATM 76 H3 UNL 1 -3.192 -6.914 5.649 1.00 0.00 H HETATM 77 H4 UNL 1 -2.370 -4.235 6.033 1.00 0.00 H HETATM 78 H5 UNL 1 -3.658 -4.865 4.908 1.00 0.00 H HETATM 79 H6 UNL 1 -1.977 -5.207 3.204 1.00 0.00 H HETATM 80 H7 UNL 1 -2.064 -3.476 3.693 1.00 0.00 H HETATM 81 H8 UNL 1 0.068 -5.541 4.620 1.00 0.00 H HETATM 82 H9 UNL 1 0.296 -4.169 3.472 1.00 0.00 H HETATM 83 H10 UNL 1 -0.433 -4.121 6.457 1.00 0.00 H HETATM 84 H11 UNL 1 -0.317 -2.655 5.464 1.00 0.00 H HETATM 85 H12 UNL 1 1.914 -4.830 6.041 1.00 0.00 H HETATM 86 H13 UNL 1 3.431 -3.018 5.957 1.00 0.00 H HETATM 87 H14 UNL 1 0.856 -1.254 5.387 1.00 0.00 H HETATM 88 H15 UNL 1 2.480 -1.041 4.583 1.00 0.00 H HETATM 89 H16 UNL 1 2.003 -0.858 7.671 1.00 0.00 H HETATM 90 H17 UNL 1 3.594 0.867 7.492 1.00 0.00 H HETATM 91 H18 UNL 1 3.719 1.887 5.192 1.00 0.00 H HETATM 92 H19 UNL 1 3.539 0.338 4.407 1.00 0.00 H HETATM 93 H20 UNL 1 5.603 -0.579 5.562 1.00 0.00 H HETATM 94 H21 UNL 1 7.352 1.009 5.432 1.00 0.00 H HETATM 95 H22 UNL 1 5.105 3.120 5.417 1.00 0.00 H HETATM 96 H23 UNL 1 6.770 3.253 6.000 1.00 0.00 H HETATM 97 H24 UNL 1 7.782 3.014 3.796 1.00 0.00 H HETATM 98 H25 UNL 1 6.617 4.184 2.048 1.00 0.00 H HETATM 99 H26 UNL 1 4.190 4.035 4.025 1.00 0.00 H HETATM 100 H27 UNL 1 4.184 3.765 2.213 1.00 0.00 H HETATM 101 H28 UNL 1 5.313 6.279 3.699 1.00 0.00 H HETATM 102 H29 UNL 1 4.153 7.552 2.061 1.00 0.00 H HETATM 103 H30 UNL 1 3.083 4.766 1.125 1.00 0.00 H HETATM 104 H31 UNL 1 3.568 6.121 0.006 1.00 0.00 H HETATM 105 H32 UNL 1 1.491 6.288 2.240 1.00 0.00 H HETATM 106 H33 UNL 1 1.819 7.541 1.014 1.00 0.00 H HETATM 107 H34 UNL 1 0.995 5.858 -0.831 1.00 0.00 H HETATM 108 H35 UNL 1 -0.319 5.203 1.777 1.00 0.00 H HETATM 109 H36 UNL 1 -2.726 3.175 -3.459 1.00 0.00 H HETATM 110 H37 UNL 1 -2.541 2.245 -1.941 1.00 0.00 H HETATM 111 H38 UNL 1 -4.064 4.036 -0.852 1.00 0.00 H HETATM 112 H39 UNL 1 -4.294 4.742 -2.497 1.00 0.00 H HETATM 113 H40 UNL 1 -6.024 4.092 -0.027 1.00 0.00 H HETATM 114 H41 UNL 1 -7.912 1.911 -1.748 1.00 0.00 H HETATM 115 H42 UNL 1 -6.685 1.009 -2.752 1.00 0.00 H HETATM 116 H43 UNL 1 -6.969 0.857 0.289 1.00 0.00 H HETATM 117 H44 UNL 1 -7.505 -0.447 -0.887 1.00 0.00 H HETATM 118 H45 UNL 1 -6.185 -0.637 1.825 1.00 0.00 H HETATM 119 H46 UNL 1 -3.038 -0.674 -0.868 1.00 0.00 H HETATM 120 H47 UNL 1 -3.627 -3.066 0.692 1.00 0.00 H HETATM 121 H48 UNL 1 -4.058 -0.411 2.986 1.00 0.00 H HETATM 122 H49 UNL 1 -2.524 -1.199 3.338 1.00 0.00 H HETATM 123 H50 UNL 1 -3.735 -2.139 2.455 1.00 0.00 H HETATM 124 H51 UNL 1 -3.755 1.164 2.002 1.00 0.00 H HETATM 125 H52 UNL 1 -3.398 1.177 0.195 1.00 0.00 H HETATM 126 H53 UNL 1 -2.053 1.413 1.358 1.00 0.00 H HETATM 127 H54 UNL 1 -1.002 -1.850 1.169 1.00 0.00 H HETATM 128 H55 UNL 1 -0.848 -0.259 2.112 1.00 0.00 H HETATM 129 H56 UNL 1 2.107 -1.837 1.416 1.00 0.00 H HETATM 130 H57 UNL 1 3.861 2.419 -1.551 1.00 0.00 H HETATM 131 H58 UNL 1 3.046 -1.878 -2.588 1.00 0.00 H HETATM 132 H59 UNL 1 2.365 -0.457 -3.393 1.00 0.00 H HETATM 133 H60 UNL 1 4.845 -2.116 -4.271 1.00 0.00 H HETATM 134 H61 UNL 1 3.846 -0.277 -7.287 1.00 0.00 H HETATM 135 H62 UNL 1 4.379 1.965 -4.708 1.00 0.00 H HETATM 136 H63 UNL 1 -0.389 5.454 -5.364 1.00 0.00 H HETATM 137 H64 UNL 1 1.273 5.703 -5.956 1.00 0.00 H HETATM 138 H65 UNL 1 -1.098 1.595 -8.252 1.00 0.00 H HETATM 139 H66 UNL 1 2.083 -1.694 -7.192 1.00 0.00 H HETATM 140 H67 UNL 1 0.778 -1.650 -5.113 1.00 0.00 H HETATM 141 H68 UNL 1 3.629 -3.049 -5.909 1.00 0.00 H HETATM 142 H69 UNL 1 1.908 -5.972 -2.837 1.00 0.00 H HETATM 143 H70 UNL 1 -0.229 -4.366 -4.439 1.00 0.00 H CONECT 1 2 74 75 76 CONECT 2 3 77 78 CONECT 3 4 79 80 CONECT 4 5 81 82 CONECT 5 6 83 84 CONECT 6 7 7 85 CONECT 7 8 86 CONECT 8 9 87 88 CONECT 9 10 10 89 CONECT 10 11 90 CONECT 11 12 91 92 CONECT 12 13 13 93 CONECT 13 14 94 CONECT 14 15 95 96 CONECT 15 16 16 97 CONECT 16 17 98 CONECT 17 18 99 100 CONECT 18 19 19 101 CONECT 19 20 102 CONECT 20 21 103 104 CONECT 21 22 105 106 CONECT 22 23 23 107 CONECT 23 24 108 CONECT 24 25 25 26 CONECT 26 27 CONECT 27 28 109 110 CONECT 28 29 111 112 CONECT 29 30 30 CONECT 30 31 32 CONECT 31 113 CONECT 32 33 114 115 CONECT 33 34 116 117 CONECT 34 35 35 CONECT 35 36 37 CONECT 36 118 CONECT 37 38 39 119 CONECT 38 120 CONECT 39 40 41 42 CONECT 40 121 122 123 CONECT 41 124 125 126 CONECT 42 43 127 128 CONECT 43 44 CONECT 44 45 45 46 47 CONECT 46 129 CONECT 47 48 CONECT 48 49 49 50 51 CONECT 50 130 CONECT 51 52 CONECT 52 53 131 132 CONECT 53 54 68 133 CONECT 54 55 CONECT 55 56 66 134 CONECT 56 57 65 CONECT 57 58 58 135 CONECT 58 59 CONECT 59 60 60 65 CONECT 60 61 62 CONECT 61 136 137 CONECT 62 63 63 CONECT 63 64 138 CONECT 64 65 65 CONECT 66 67 68 139 CONECT 67 140 CONECT 68 69 141 CONECT 69 70 CONECT 70 71 71 72 73 CONECT 72 142 CONECT 73 143 END SMILES for HMDB0060219 (trans-2-all-cis-6,9,12,15,18-Tetracosahexaenoyl-CoA)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=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 HMDB0060219 (trans-2-all-cis-6,9,12,15,18-Tetracosahexaenoyl-CoA)InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38+,39+,40-,44-/m0/s1 3D Structure for HMDB0060219 (trans-2-all-cis-6,9,12,15,18-Tetracosahexaenoyl-CoA) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C45H70N7O17P3S | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1106.06 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1105.376174075 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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-3,3-dimethyl-N-[2-({2-[(2E,6Z,9Z,12Z,15Z,18Z)-tetracosa-2,6,9,12,15,18-hexaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic 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-3,3-dimethyl-N-[2-({2-[(2E,6Z,9Z,12Z,15Z,18Z)-tetracosa-2,6,9,12,15,18-hexaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=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/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38+,39+,40-,44-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UYOKHWFEUAJFMG-FEMJCMIVSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl 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 2-enoyl 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 | 131769893 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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