Showing metabocard for 2E,7Z,10Z,13Z,16Z-Docosapentaenoyl-CoA (HMDB0060202)
Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2013-05-09 21:05:11 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 03:17:41 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0060202 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 2E,7Z,10Z,13Z,16Z-Docosapentaenoyl-CoA | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 2E,7Z,10Z,13Z,16Z-Docosapentaenoyl-CoA belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more. 2E,7Z,10Z,13Z,16Z-Docosapentaenoyl-CoA is a strong basic compound (based on its pKa). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0060202 (2E,7Z,10Z,13Z,16Z-Docosapentaenoyl-CoA)Mrv0541 05091314052D 71 73 0 0 0 0 999 V2000 0.4673 4.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7905 5.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1405 5.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4673 3.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2472 3.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2472 2.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9616 2.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9616 1.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6761 0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3906 1.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8195 1.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8195 2.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5340 2.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2484 2.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2484 1.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9629 0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6774 1.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6774 2.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3919 2.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1063 2.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8208 2.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5353 2.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5366 2.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5366 3.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3932 2.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6787 2.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.1550 9.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9655 6.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6466 12.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.3719 12.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.5675 9.9908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.8221 2.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2497 2.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2158 13.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.5595 10.8840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -20.3880 10.0771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.9655 4.9599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -18.6027 13.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0443 12.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2510 4.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.8450 11.2965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.9655 5.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.7743 14.6955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.1076 2.4849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.2510 3.7224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.8181 13.6336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.2597 12.2746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -20.0363 13.4227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -19.7588 12.1170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.8221 1.2474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2497 3.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.3132 11.2196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.6800 4.5474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5366 4.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.5754 10.4425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.5539 9.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.9185 8.8285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.6320 8.1494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.2030 8.9744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.6800 8.6724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.8550 7.8474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.3300 9.2764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.6800 7.0224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.2319 10.7445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.9400 9.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.5050 7.8474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.7470 9.6355 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -17.9175 8.5619 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -16.6800 7.8474 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -10.9642 2.0724 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 2 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 2 0 0 0 0 25 24 1 0 0 0 0 27 26 1 0 0 0 0 32 28 1 1 0 0 0 33 24 1 0 0 0 0 34 23 1 0 0 0 0 37 32 1 0 0 0 0 37 36 1 0 0 0 0 39 35 2 0 0 0 0 40 35 1 0 0 0 0 41 38 1 0 0 0 0 42 36 1 0 0 0 0 43 2 1 0 0 0 0 43 3 1 0 0 0 0 43 29 1 0 0 0 0 43 38 1 0 0 0 0 44 39 1 0 0 0 0 45 26 1 4 0 0 0 45 33 2 0 0 0 0 46 25 1 4 0 0 0 46 41 2 0 0 0 0 47 30 2 0 0 0 0 47 39 1 0 0 0 0 48 30 1 0 0 0 0 48 40 2 0 0 0 0 49 31 2 0 0 0 0 49 35 1 0 0 0 0 50 31 1 0 0 0 0 50 40 1 0 0 0 0 42 50 1 1 0 0 0 51 33 1 0 0 0 0 52 34 2 0 0 0 0 36 53 1 1 0 0 0 38 54 1 6 0 0 0 55 41 1 0 0 0 0 63 28 1 0 0 0 0 64 29 1 0 0 0 0 65 32 1 0 0 0 0 65 42 1 0 0 0 0 37 66 1 1 0 0 0 68 56 1 0 0 0 0 68 57 1 0 0 0 0 68 58 2 0 0 0 0 68 66 1 0 0 0 0 69 59 1 0 0 0 0 69 60 2 0 0 0 0 69 63 1 0 0 0 0 69 67 1 0 0 0 0 70 61 1 0 0 0 0 70 62 2 0 0 0 0 70 64 1 0 0 0 0 70 67 1 0 0 0 0 71 27 1 0 0 0 0 71 34 1 0 0 0 0 M END 3D MOL for HMDB0060202 (2E,7Z,10Z,13Z,16Z-Docosapentaenoyl-CoA)HMDB0060202 RDKit 3D 2E,7Z,10Z,13Z,16Z-Docosapentaenoyl-CoA 139141 0 0 0 0 0 0 0 0999 V2000 0.6912 5.2734 7.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 4.9871 5.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2026 5.4889 4.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 4.7721 5.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 5.2013 4.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8286 4.4682 4.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4023 3.6650 3.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9490 3.3461 2.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9694 3.7207 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8345 4.5637 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5819 5.3096 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0653 4.9742 -1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8952 4.4474 -1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8984 4.1031 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 4.8629 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 4.2555 -1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 2.8190 -1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 2.3727 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0103 3.0125 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0204 2.6162 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8117 1.7872 1.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 1.4689 2.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0329 2.0014 2.4872 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7459 0.3809 4.0495 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2803 -0.6109 4.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3094 -1.7591 3.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4147 -1.4135 1.8236 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0371 -2.2584 1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5698 -3.4459 1.5793 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2194 -2.0565 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 -0.8767 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6335 -0.7042 -2.3722 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4403 0.1145 -2.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2418 0.9035 -2.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5602 0.2636 -4.3880 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8883 -0.0382 -4.7095 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6256 -0.6078 -5.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9473 -2.0457 -4.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9790 -0.4363 -6.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1814 -0.3500 -4.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7635 0.9440 -5.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1028 1.0617 -4.8272 P 0 0 0 0 0 5 0 0 0 0 0 0 0.3358 2.5044 -4.7412 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8294 0.3080 -6.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1545 0.2599 -3.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7948 -0.0550 -3.1112 P 0 0 0 0 0 5 0 0 0 0 0 0 2.4356 -0.4912 -4.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5539 1.3687 -2.5455 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0936 -1.2585 -1.9916 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2556 -1.0392 -1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4579 -2.1690 -0.2749 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5654 -3.3586 -0.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6562 -4.2590 -0.4300 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1368 -5.1672 -1.4223 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 -5.8072 -1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8656 -6.5653 -2.5282 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9633 -6.4084 -3.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 -6.9368 -4.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5643 -7.8409 -5.2036 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 -6.5689 -4.9504 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3506 -5.7087 -4.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9484 -5.1942 -3.0878 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -5.5183 -2.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5255 -3.4239 0.1456 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5986 -3.0707 -0.8001 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 -2.2624 0.6951 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6594 -1.0652 0.7127 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5862 -0.3430 2.2250 P 0 0 0 0 0 5 0 0 0 0 0 0 0.3651 -0.7298 3.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5939 1.3319 1.9958 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9645 -0.7147 3.1557 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1941 5.1903 7.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4553 4.5333 7.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1132 6.2683 7.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7732 5.4967 5.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1265 3.8864 5.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8056 5.3575 3.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 6.5719 5.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 5.0440 6.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 3.6808 5.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2481 5.1494 3.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7778 6.3007 4.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2834 4.6149 5.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1743 3.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8295 2.2023 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 3.7144 2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9465 3.2116 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6970 4.7465 -0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9321 6.4182 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8975 5.1805 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7058 5.1831 -2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5806 4.2237 -2.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 3.0264 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2552 4.4848 0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7593 5.9555 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3534 4.8916 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 2.5892 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1887 2.1631 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2992 2.6708 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7931 1.2790 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9137 4.1310 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3619 2.6884 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0381 3.0396 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8535 1.3307 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1974 -0.9869 5.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3416 0.0049 4.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2079 -2.3910 3.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4283 -2.4458 3.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5968 -3.5030 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8345 -2.9603 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3261 -1.9698 -0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4006 -0.9494 -0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8653 0.0248 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1828 1.1689 -2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4112 1.3346 -4.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4036 -0.3790 -3.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9045 -2.6665 -5.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2306 -2.3835 -4.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9688 -2.1256 -4.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7406 0.6145 -6.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4709 -1.1651 -7.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0726 -0.6320 -6.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5747 -1.0507 -5.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8618 -0.5832 -3.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1824 0.9665 -6.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6076 1.9485 -3.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1743 -0.1057 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0895 -0.9180 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4265 -1.9775 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1852 -4.8173 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1857 -5.7807 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 -7.5430 -5.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6525 -8.8573 -4.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3078 -5.4131 -4.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 -4.0233 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 -2.9724 -0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 -2.5588 1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9007 1.6169 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8894 -0.2321 4.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 3 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 3 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 42 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 46 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 56 57 1 0 57 58 2 0 58 59 1 0 58 60 1 0 60 61 2 0 61 62 1 0 62 63 2 0 53 64 1 0 64 65 1 0 64 66 1 0 66 67 1 0 67 68 1 0 68 69 2 0 68 70 1 0 68 71 1 0 66 51 1 0 63 54 1 0 63 57 1 0 1 72 1 0 1 73 1 0 1 74 1 0 2 75 1 0 2 76 1 0 3 77 1 0 3 78 1 0 4 79 1 0 4 80 1 0 5 81 1 0 5 82 1 0 6 83 1 0 7 84 1 0 8 85 1 0 8 86 1 0 9 87 1 0 10 88 1 0 11 89 1 0 11 90 1 0 12 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 16 96 1 0 17 97 1 0 17 98 1 0 18 99 1 0 18100 1 0 19101 1 0 19102 1 0 20103 1 0 21104 1 0 25105 1 0 25106 1 0 26107 1 0 26108 1 0 29109 1 0 30110 1 0 30111 1 0 31112 1 0 31113 1 0 34114 1 0 35115 1 1 36116 1 0 38117 1 0 38118 1 0 38119 1 0 39120 1 0 39121 1 0 39122 1 0 40123 1 0 40124 1 0 44125 1 0 48126 1 0 50127 1 0 50128 1 0 51129 1 1 53130 1 1 55131 1 0 59132 1 0 59133 1 0 61134 1 0 64135 1 1 65136 1 0 66137 1 1 70138 1 0 71139 1 0 M END 3D SDF for HMDB0060202 (2E,7Z,10Z,13Z,16Z-Docosapentaenoyl-CoA)Mrv0541 05091314052D 71 73 0 0 0 0 999 V2000 0.4673 4.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7905 5.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1405 5.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4673 3.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2472 3.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2472 2.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9616 2.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9616 1.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6761 0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3906 1.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8195 1.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8195 2.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5340 2.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2484 2.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2484 1.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9629 0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6774 1.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6774 2.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3919 2.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1063 2.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8208 2.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5353 2.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5366 2.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5366 3.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3932 2.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6787 2.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.1550 9.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9655 6.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6466 12.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.3719 12.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.5675 9.9908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.8221 2.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2497 2.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2158 13.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.5595 10.8840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -20.3880 10.0771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.9655 4.9599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -18.6027 13.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0443 12.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2510 4.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.8450 11.2965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.9655 5.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.7743 14.6955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.1076 2.4849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.2510 3.7224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.8181 13.6336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.2597 12.2746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -20.0363 13.4227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -19.7588 12.1170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.8221 1.2474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2497 3.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.3132 11.2196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.6800 4.5474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5366 4.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.5754 10.4425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.5539 9.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.9185 8.8285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.6320 8.1494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.2030 8.9744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.6800 8.6724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.8550 7.8474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.3300 9.2764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.6800 7.0224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.2319 10.7445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.9400 9.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.5050 7.8474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.7470 9.6355 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -17.9175 8.5619 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -16.6800 7.8474 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -10.9642 2.0724 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 2 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 2 0 0 0 0 25 24 1 0 0 0 0 27 26 1 0 0 0 0 32 28 1 1 0 0 0 33 24 1 0 0 0 0 34 23 1 0 0 0 0 37 32 1 0 0 0 0 37 36 1 0 0 0 0 39 35 2 0 0 0 0 40 35 1 0 0 0 0 41 38 1 0 0 0 0 42 36 1 0 0 0 0 43 2 1 0 0 0 0 43 3 1 0 0 0 0 43 29 1 0 0 0 0 43 38 1 0 0 0 0 44 39 1 0 0 0 0 45 26 1 4 0 0 0 45 33 2 0 0 0 0 46 25 1 4 0 0 0 46 41 2 0 0 0 0 47 30 2 0 0 0 0 47 39 1 0 0 0 0 48 30 1 0 0 0 0 48 40 2 0 0 0 0 49 31 2 0 0 0 0 49 35 1 0 0 0 0 50 31 1 0 0 0 0 50 40 1 0 0 0 0 42 50 1 1 0 0 0 51 33 1 0 0 0 0 52 34 2 0 0 0 0 36 53 1 1 0 0 0 38 54 1 6 0 0 0 55 41 1 0 0 0 0 63 28 1 0 0 0 0 64 29 1 0 0 0 0 65 32 1 0 0 0 0 65 42 1 0 0 0 0 37 66 1 1 0 0 0 68 56 1 0 0 0 0 68 57 1 0 0 0 0 68 58 2 0 0 0 0 68 66 1 0 0 0 0 69 59 1 0 0 0 0 69 60 2 0 0 0 0 69 63 1 0 0 0 0 69 67 1 0 0 0 0 70 61 1 0 0 0 0 70 62 2 0 0 0 0 70 64 1 0 0 0 0 70 67 1 0 0 0 0 71 27 1 0 0 0 0 71 34 1 0 0 0 0 M END > <DATABASE_ID> HMDB0060202 > <DATABASE_NAME> hmdb > <SMILES> CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC\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/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,22-23,30-32,36-38,42,53-54H,4-7,10,13,16,19-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-,15-14-,18-17-,23-22+/t32-,36+,37+,38-,42-/m0/s1 > <INCHI_KEY> XSIBQUOFLNIVEK-UNZYHRLESA-N > <FORMULA> C43H68N7O17P3S > <MOLECULAR_WEIGHT> 1080.023 > <EXACT_MASS> 1079.360524011 > <JCHEM_ACCEPTOR_COUNT> 19 > <JCHEM_AVERAGE_POLARIZABILITY> 105.79808666002182 > <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)-N-[2-({2-[(2E,7Z,10Z,13Z,16Z)-docosa-2,7,10,13,16-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid > <ALOGPS_LOGP> 4.10 > <JCHEM_LOGP> 1.3587694970017326 > <ALOGPS_LOGS> -4.22 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 1.9025187297203567 > <JCHEM_PKA_STRONGEST_ACIDIC> 0.8206476436413879 > <JCHEM_PKA_STRONGEST_BASIC> 4.936140700505789 > <JCHEM_POLAR_SURFACE_AREA> 370.61000000000007 > <JCHEM_REFRACTIVITY> 270.85700000000014 > <JCHEM_ROTATABLE_BOND_COUNT> 35 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.53e-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]-N-[2-({2-[(2E,7Z,10Z,13Z,16Z)-docosa-2,7,10,13,16-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0060202 (2E,7Z,10Z,13Z,16Z-Docosapentaenoyl-CoA)HMDB0060202 RDKit 3D 2E,7Z,10Z,13Z,16Z-Docosapentaenoyl-CoA 139141 0 0 0 0 0 0 0 0999 V2000 0.6912 5.2734 7.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 4.9871 5.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2026 5.4889 4.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 4.7721 5.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 5.2013 4.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8286 4.4682 4.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4023 3.6650 3.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9490 3.3461 2.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9694 3.7207 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8345 4.5637 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5819 5.3096 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0653 4.9742 -1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8952 4.4474 -1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8984 4.1031 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 4.8629 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 4.2555 -1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 2.8190 -1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 2.3727 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0103 3.0125 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0204 2.6162 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8117 1.7872 1.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 1.4689 2.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0329 2.0014 2.4872 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7459 0.3809 4.0495 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2803 -0.6109 4.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3094 -1.7591 3.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4147 -1.4135 1.8236 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0371 -2.2584 1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5698 -3.4459 1.5793 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2194 -2.0565 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 -0.8767 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6335 -0.7042 -2.3722 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4403 0.1145 -2.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2418 0.9035 -2.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5602 0.2636 -4.3880 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8883 -0.0382 -4.7095 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6256 -0.6078 -5.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9473 -2.0457 -4.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9790 -0.4363 -6.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1814 -0.3500 -4.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7635 0.9440 -5.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1028 1.0617 -4.8272 P 0 0 0 0 0 5 0 0 0 0 0 0 0.3358 2.5044 -4.7412 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8294 0.3080 -6.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1545 0.2599 -3.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7948 -0.0550 -3.1112 P 0 0 0 0 0 5 0 0 0 0 0 0 2.4356 -0.4912 -4.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5539 1.3687 -2.5455 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0936 -1.2585 -1.9916 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2556 -1.0392 -1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4579 -2.1690 -0.2749 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5654 -3.3586 -0.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6562 -4.2590 -0.4300 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1368 -5.1672 -1.4223 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 -5.8072 -1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8656 -6.5653 -2.5282 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9633 -6.4084 -3.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 -6.9368 -4.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5643 -7.8409 -5.2036 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 -6.5689 -4.9504 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3506 -5.7087 -4.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9484 -5.1942 -3.0878 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -5.5183 -2.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5255 -3.4239 0.1456 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5986 -3.0707 -0.8001 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 -2.2624 0.6951 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6594 -1.0652 0.7127 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5862 -0.3430 2.2250 P 0 0 0 0 0 5 0 0 0 0 0 0 0.3651 -0.7298 3.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5939 1.3319 1.9958 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9645 -0.7147 3.1557 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1941 5.1903 7.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4553 4.5333 7.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1132 6.2683 7.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7732 5.4967 5.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1265 3.8864 5.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8056 5.3575 3.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 6.5719 5.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 5.0440 6.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 3.6808 5.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2481 5.1494 3.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7778 6.3007 4.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2834 4.6149 5.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1743 3.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8295 2.2023 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 3.7144 2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9465 3.2116 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6970 4.7465 -0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9321 6.4182 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8975 5.1805 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7058 5.1831 -2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5806 4.2237 -2.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 3.0264 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2552 4.4848 0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7593 5.9555 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3534 4.8916 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 2.5892 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1887 2.1631 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2992 2.6708 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7931 1.2790 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9137 4.1310 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3619 2.6884 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0381 3.0396 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8535 1.3307 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1974 -0.9869 5.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3416 0.0049 4.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2079 -2.3910 3.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4283 -2.4458 3.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5968 -3.5030 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8345 -2.9603 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3261 -1.9698 -0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4006 -0.9494 -0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8653 0.0248 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1828 1.1689 -2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4112 1.3346 -4.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4036 -0.3790 -3.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9045 -2.6665 -5.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2306 -2.3835 -4.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9688 -2.1256 -4.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7406 0.6145 -6.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4709 -1.1651 -7.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0726 -0.6320 -6.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5747 -1.0507 -5.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8618 -0.5832 -3.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1824 0.9665 -6.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6076 1.9485 -3.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1743 -0.1057 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0895 -0.9180 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4265 -1.9775 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1852 -4.8173 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1857 -5.7807 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 -7.5430 -5.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6525 -8.8573 -4.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3078 -5.4131 -4.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 -4.0233 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 -2.9724 -0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 -2.5588 1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9007 1.6169 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8894 -0.2321 4.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 3 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 3 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 42 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 46 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 56 57 1 0 57 58 2 0 58 59 1 0 58 60 1 0 60 61 2 0 61 62 1 0 62 63 2 0 53 64 1 0 64 65 1 0 64 66 1 0 66 67 1 0 67 68 1 0 68 69 2 0 68 70 1 0 68 71 1 0 66 51 1 0 63 54 1 0 63 57 1 0 1 72 1 0 1 73 1 0 1 74 1 0 2 75 1 0 2 76 1 0 3 77 1 0 3 78 1 0 4 79 1 0 4 80 1 0 5 81 1 0 5 82 1 0 6 83 1 0 7 84 1 0 8 85 1 0 8 86 1 0 9 87 1 0 10 88 1 0 11 89 1 0 11 90 1 0 12 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 16 96 1 0 17 97 1 0 17 98 1 0 18 99 1 0 18100 1 0 19101 1 0 19102 1 0 20103 1 0 21104 1 0 25105 1 0 25106 1 0 26107 1 0 26108 1 0 29109 1 0 30110 1 0 30111 1 0 31112 1 0 31113 1 0 34114 1 0 35115 1 1 36116 1 0 38117 1 0 38118 1 0 38119 1 0 39120 1 0 39121 1 0 39122 1 0 40123 1 0 40124 1 0 44125 1 0 48126 1 0 50127 1 0 50128 1 0 51129 1 1 53130 1 1 55131 1 0 59132 1 0 59133 1 0 61134 1 0 64135 1 1 65136 1 0 66137 1 1 70138 1 0 71139 1 0 M END PDB for HMDB0060202 (2E,7Z,10Z,13Z,16Z-Docosapentaenoyl-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 0.872 8.488 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -31.342 10.798 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -28.262 10.798 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.872 6.948 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.461 6.178 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.461 4.638 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.795 3.868 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.795 2.328 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.129 1.558 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.462 2.328 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.796 1.558 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.130 2.328 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.130 3.868 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.463 4.638 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -9.797 3.868 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -9.797 2.328 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -11.131 1.558 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -12.464 2.328 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -12.464 3.868 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -13.798 4.638 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -15.132 3.868 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -16.465 4.638 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -17.799 3.868 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -27.135 4.638 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -27.135 6.178 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -23.134 3.868 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -21.800 4.638 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -35.756 17.316 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -29.802 12.338 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -32.940 23.943 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -38.028 23.649 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -36.526 18.649 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -25.801 3.868 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -19.133 4.638 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -35.869 24.895 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -38.378 20.317 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -38.058 18.811 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -29.802 9.258 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -34.725 25.925 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -35.549 23.388 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -28.469 8.488 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -37.044 21.087 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -29.802 10.798 0.000 0.00 0.00 C+0 HETATM 44 N UNK 0 -35.045 27.432 0.000 0.00 0.00 N+0 HETATM 45 N UNK 0 -24.468 4.638 0.000 0.00 0.00 N+0 HETATM 46 N UNK 0 -28.469 6.948 0.000 0.00 0.00 N+0 HETATM 47 N UNK 0 -33.260 25.449 0.000 0.00 0.00 N+0 HETATM 48 N UNK 0 -34.085 22.913 0.000 0.00 0.00 N+0 HETATM 49 N UNK 0 -37.401 25.056 0.000 0.00 0.00 N+0 HETATM 50 N UNK 0 -36.883 22.618 0.000 0.00 0.00 N+0 HETATM 51 O UNK 0 -25.801 2.328 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -19.133 6.178 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -39.785 20.943 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -31.136 8.488 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -27.135 9.258 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -40.274 19.493 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -42.101 18.306 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -40.915 16.480 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -34.780 15.212 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -32.112 16.752 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -31.136 16.188 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -29.596 14.648 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -34.216 17.316 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -31.136 13.108 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -35.900 20.056 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -39.088 17.666 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -32.676 14.648 0.000 0.00 0.00 O+0 HETATM 68 P UNK 0 -40.594 17.986 0.000 0.00 0.00 P+0 HETATM 69 P UNK 0 -33.446 15.982 0.000 0.00 0.00 P+0 HETATM 70 P UNK 0 -31.136 14.648 0.000 0.00 0.00 P+0 HETATM 71 S UNK 0 -20.467 3.868 0.000 0.00 0.00 S+0 CONECT 1 4 CONECT 2 43 CONECT 3 43 CONECT 4 1 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 34 CONECT 24 25 33 CONECT 25 24 46 CONECT 26 27 45 CONECT 27 26 71 CONECT 28 32 63 CONECT 29 43 64 CONECT 30 47 48 CONECT 31 49 50 CONECT 32 28 37 65 CONECT 33 24 45 51 CONECT 34 23 52 71 CONECT 35 39 40 49 CONECT 36 37 42 53 CONECT 37 32 36 66 CONECT 38 41 43 54 CONECT 39 35 44 47 CONECT 40 35 48 50 CONECT 41 38 46 55 CONECT 42 36 50 65 CONECT 43 2 3 29 38 CONECT 44 39 CONECT 45 26 33 CONECT 46 25 41 CONECT 47 30 39 CONECT 48 30 40 CONECT 49 31 35 CONECT 50 31 40 42 CONECT 51 33 CONECT 52 34 CONECT 53 36 CONECT 54 38 CONECT 55 41 CONECT 56 68 CONECT 57 68 CONECT 58 68 CONECT 59 69 CONECT 60 69 CONECT 61 70 CONECT 62 70 CONECT 63 28 69 CONECT 64 29 70 CONECT 65 32 42 CONECT 66 37 68 CONECT 67 69 70 CONECT 68 56 57 58 66 CONECT 69 59 60 63 67 CONECT 70 61 62 64 67 CONECT 71 27 34 MASTER 0 0 0 0 0 0 0 0 71 0 146 0 END 3D PDB for HMDB0060202 (2E,7Z,10Z,13Z,16Z-Docosapentaenoyl-CoA)COMPND HMDB0060202 HETATM 1 C1 UNL 1 0.691 5.273 7.293 1.00 0.00 C HETATM 2 C2 UNL 1 0.205 4.987 5.909 1.00 0.00 C HETATM 3 C3 UNL 1 1.203 5.489 4.886 1.00 0.00 C HETATM 4 C4 UNL 1 2.501 4.772 5.137 1.00 0.00 C HETATM 5 C5 UNL 1 3.584 5.201 4.147 1.00 0.00 C HETATM 6 C6 UNL 1 4.829 4.468 4.448 1.00 0.00 C HETATM 7 C7 UNL 1 5.402 3.665 3.583 1.00 0.00 C HETATM 8 C8 UNL 1 4.949 3.346 2.211 1.00 0.00 C HETATM 9 C9 UNL 1 5.969 3.721 1.222 1.00 0.00 C HETATM 10 C10 UNL 1 5.834 4.564 0.259 1.00 0.00 C HETATM 11 C11 UNL 1 4.582 5.310 -0.001 1.00 0.00 C HETATM 12 C12 UNL 1 4.065 4.974 -1.338 1.00 0.00 C HETATM 13 C13 UNL 1 2.895 4.447 -1.561 1.00 0.00 C HETATM 14 C14 UNL 1 1.898 4.103 -0.518 1.00 0.00 C HETATM 15 C15 UNL 1 0.645 4.863 -0.789 1.00 0.00 C HETATM 16 C16 UNL 1 -0.473 4.255 -1.008 1.00 0.00 C HETATM 17 C17 UNL 1 -0.668 2.819 -1.022 1.00 0.00 C HETATM 18 C18 UNL 1 -1.685 2.373 0.044 1.00 0.00 C HETATM 19 C19 UNL 1 -3.010 3.013 -0.208 1.00 0.00 C HETATM 20 C20 UNL 1 -4.020 2.616 0.770 1.00 0.00 C HETATM 21 C21 UNL 1 -3.812 1.787 1.761 1.00 0.00 C HETATM 22 C22 UNL 1 -4.895 1.469 2.674 1.00 0.00 C HETATM 23 O1 UNL 1 -6.033 2.001 2.487 1.00 0.00 O HETATM 24 S1 UNL 1 -4.746 0.381 4.049 1.00 0.00 S HETATM 25 C23 UNL 1 -3.280 -0.611 4.133 1.00 0.00 C HETATM 26 C24 UNL 1 -3.309 -1.759 3.199 1.00 0.00 C HETATM 27 N1 UNL 1 -3.415 -1.413 1.824 1.00 0.00 N HETATM 28 C25 UNL 1 -4.037 -2.258 1.036 1.00 0.00 C HETATM 29 O2 UNL 1 -4.570 -3.446 1.579 1.00 0.00 O HETATM 30 C26 UNL 1 -4.219 -2.056 -0.400 1.00 0.00 C HETATM 31 C27 UNL 1 -3.484 -0.877 -0.960 1.00 0.00 C HETATM 32 N2 UNL 1 -3.633 -0.704 -2.372 1.00 0.00 N HETATM 33 C28 UNL 1 -4.440 0.114 -2.915 1.00 0.00 C HETATM 34 O3 UNL 1 -5.242 0.903 -2.088 1.00 0.00 O HETATM 35 C29 UNL 1 -4.560 0.264 -4.388 1.00 0.00 C HETATM 36 O4 UNL 1 -5.888 -0.038 -4.710 1.00 0.00 O HETATM 37 C30 UNL 1 -3.626 -0.608 -5.164 1.00 0.00 C HETATM 38 C31 UNL 1 -3.947 -2.046 -4.802 1.00 0.00 C HETATM 39 C32 UNL 1 -3.979 -0.436 -6.635 1.00 0.00 C HETATM 40 C33 UNL 1 -2.181 -0.350 -4.901 1.00 0.00 C HETATM 41 O5 UNL 1 -1.763 0.944 -5.192 1.00 0.00 O HETATM 42 P1 UNL 1 -0.103 1.062 -4.827 1.00 0.00 P HETATM 43 O6 UNL 1 0.336 2.504 -4.741 1.00 0.00 O HETATM 44 O7 UNL 1 0.829 0.308 -6.016 1.00 0.00 O HETATM 45 O8 UNL 1 0.155 0.260 -3.339 1.00 0.00 O HETATM 46 P2 UNL 1 1.795 -0.055 -3.111 1.00 0.00 P HETATM 47 O9 UNL 1 2.436 -0.491 -4.432 1.00 0.00 O HETATM 48 O10 UNL 1 2.554 1.369 -2.545 1.00 0.00 O HETATM 49 O11 UNL 1 2.094 -1.259 -1.992 1.00 0.00 O HETATM 50 C34 UNL 1 3.256 -1.039 -1.260 1.00 0.00 C HETATM 51 C35 UNL 1 3.458 -2.169 -0.275 1.00 0.00 C HETATM 52 O12 UNL 1 3.565 -3.359 -0.960 1.00 0.00 O HETATM 53 C36 UNL 1 2.656 -4.259 -0.430 1.00 0.00 C HETATM 54 N3 UNL 1 2.137 -5.167 -1.422 1.00 0.00 N HETATM 55 C37 UNL 1 0.966 -5.807 -1.401 1.00 0.00 C HETATM 56 N4 UNL 1 0.866 -6.565 -2.528 1.00 0.00 N HETATM 57 C38 UNL 1 1.963 -6.408 -3.260 1.00 0.00 C HETATM 58 C39 UNL 1 2.367 -6.937 -4.470 1.00 0.00 C HETATM 59 N5 UNL 1 1.564 -7.841 -5.204 1.00 0.00 N HETATM 60 N6 UNL 1 3.563 -6.569 -4.950 1.00 0.00 N HETATM 61 C40 UNL 1 4.351 -5.709 -4.274 1.00 0.00 C HETATM 62 N7 UNL 1 3.948 -5.194 -3.088 1.00 0.00 N HETATM 63 C41 UNL 1 2.769 -5.518 -2.552 1.00 0.00 C HETATM 64 C42 UNL 1 1.525 -3.424 0.146 1.00 0.00 C HETATM 65 O13 UNL 1 0.599 -3.071 -0.800 1.00 0.00 O HETATM 66 C43 UNL 1 2.321 -2.262 0.695 1.00 0.00 C HETATM 67 O14 UNL 1 1.659 -1.065 0.713 1.00 0.00 O HETATM 68 P3 UNL 1 1.586 -0.343 2.225 1.00 0.00 P HETATM 69 O15 UNL 1 0.365 -0.730 3.009 1.00 0.00 O HETATM 70 O16 UNL 1 1.594 1.332 1.996 1.00 0.00 O HETATM 71 O17 UNL 1 2.964 -0.715 3.156 1.00 0.00 O HETATM 72 H1 UNL 1 -0.194 5.190 7.976 1.00 0.00 H HETATM 73 H2 UNL 1 1.455 4.533 7.637 1.00 0.00 H HETATM 74 H3 UNL 1 1.113 6.268 7.440 1.00 0.00 H HETATM 75 H4 UNL 1 -0.773 5.497 5.783 1.00 0.00 H HETATM 76 H5 UNL 1 0.126 3.886 5.777 1.00 0.00 H HETATM 77 H6 UNL 1 0.806 5.357 3.878 1.00 0.00 H HETATM 78 H7 UNL 1 1.401 6.572 5.032 1.00 0.00 H HETATM 79 H8 UNL 1 2.858 5.044 6.148 1.00 0.00 H HETATM 80 H9 UNL 1 2.291 3.681 5.035 1.00 0.00 H HETATM 81 H10 UNL 1 3.248 5.149 3.112 1.00 0.00 H HETATM 82 H11 UNL 1 3.778 6.301 4.344 1.00 0.00 H HETATM 83 H12 UNL 1 5.283 4.615 5.451 1.00 0.00 H HETATM 84 H13 UNL 1 6.330 3.174 3.927 1.00 0.00 H HETATM 85 H14 UNL 1 4.830 2.202 2.137 1.00 0.00 H HETATM 86 H15 UNL 1 3.951 3.714 2.051 1.00 0.00 H HETATM 87 H16 UNL 1 6.946 3.212 1.336 1.00 0.00 H HETATM 88 H17 UNL 1 6.697 4.747 -0.417 1.00 0.00 H HETATM 89 H18 UNL 1 4.932 6.418 -0.009 1.00 0.00 H HETATM 90 H19 UNL 1 3.897 5.181 0.825 1.00 0.00 H HETATM 91 H20 UNL 1 4.706 5.183 -2.186 1.00 0.00 H HETATM 92 H21 UNL 1 2.581 4.224 -2.612 1.00 0.00 H HETATM 93 H22 UNL 1 1.770 3.026 -0.386 1.00 0.00 H HETATM 94 H23 UNL 1 2.255 4.485 0.455 1.00 0.00 H HETATM 95 H24 UNL 1 0.759 5.955 -0.784 1.00 0.00 H HETATM 96 H25 UNL 1 -1.353 4.892 -1.210 1.00 0.00 H HETATM 97 H26 UNL 1 -1.221 2.589 -1.998 1.00 0.00 H HETATM 98 H27 UNL 1 0.189 2.163 -1.041 1.00 0.00 H HETATM 99 H28 UNL 1 -1.299 2.671 1.061 1.00 0.00 H HETATM 100 H29 UNL 1 -1.793 1.279 -0.039 1.00 0.00 H HETATM 101 H30 UNL 1 -2.914 4.131 -0.255 1.00 0.00 H HETATM 102 H31 UNL 1 -3.362 2.688 -1.212 1.00 0.00 H HETATM 103 H32 UNL 1 -5.038 3.040 0.677 1.00 0.00 H HETATM 104 H33 UNL 1 -2.853 1.331 1.921 1.00 0.00 H HETATM 105 H34 UNL 1 -3.197 -0.987 5.201 1.00 0.00 H HETATM 106 H35 UNL 1 -2.342 0.005 4.021 1.00 0.00 H HETATM 107 H36 UNL 1 -4.208 -2.391 3.517 1.00 0.00 H HETATM 108 H37 UNL 1 -2.428 -2.446 3.328 1.00 0.00 H HETATM 109 H38 UNL 1 -5.597 -3.503 1.575 1.00 0.00 H HETATM 110 H39 UNL 1 -3.834 -2.960 -0.958 1.00 0.00 H HETATM 111 H40 UNL 1 -5.326 -1.970 -0.591 1.00 0.00 H HETATM 112 H41 UNL 1 -2.401 -0.949 -0.663 1.00 0.00 H HETATM 113 H42 UNL 1 -3.865 0.025 -0.447 1.00 0.00 H HETATM 114 H43 UNL 1 -6.183 1.169 -2.353 1.00 0.00 H HETATM 115 H44 UNL 1 -4.411 1.335 -4.643 1.00 0.00 H HETATM 116 H45 UNL 1 -6.404 -0.379 -3.938 1.00 0.00 H HETATM 117 H46 UNL 1 -3.905 -2.667 -5.713 1.00 0.00 H HETATM 118 H47 UNL 1 -3.231 -2.383 -4.035 1.00 0.00 H HETATM 119 H48 UNL 1 -4.969 -2.126 -4.354 1.00 0.00 H HETATM 120 H49 UNL 1 -3.741 0.615 -6.931 1.00 0.00 H HETATM 121 H50 UNL 1 -3.471 -1.165 -7.277 1.00 0.00 H HETATM 122 H51 UNL 1 -5.073 -0.632 -6.709 1.00 0.00 H HETATM 123 H52 UNL 1 -1.575 -1.051 -5.548 1.00 0.00 H HETATM 124 H53 UNL 1 -1.862 -0.583 -3.872 1.00 0.00 H HETATM 125 H54 UNL 1 1.182 0.966 -6.669 1.00 0.00 H HETATM 126 H55 UNL 1 2.608 1.949 -3.361 1.00 0.00 H HETATM 127 H56 UNL 1 3.174 -0.106 -0.632 1.00 0.00 H HETATM 128 H57 UNL 1 4.089 -0.918 -1.949 1.00 0.00 H HETATM 129 H58 UNL 1 4.427 -1.978 0.248 1.00 0.00 H HETATM 130 H59 UNL 1 3.185 -4.817 0.370 1.00 0.00 H HETATM 131 H60 UNL 1 0.186 -5.781 -0.660 1.00 0.00 H HETATM 132 H61 UNL 1 0.906 -7.543 -5.948 1.00 0.00 H HETATM 133 H62 UNL 1 1.652 -8.857 -4.970 1.00 0.00 H HETATM 134 H63 UNL 1 5.308 -5.413 -4.656 1.00 0.00 H HETATM 135 H64 UNL 1 1.059 -4.023 0.950 1.00 0.00 H HETATM 136 H65 UNL 1 -0.294 -2.972 -0.370 1.00 0.00 H HETATM 137 H66 UNL 1 2.719 -2.559 1.698 1.00 0.00 H HETATM 138 H67 UNL 1 0.901 1.617 1.350 1.00 0.00 H HETATM 139 H68 UNL 1 2.889 -0.232 4.016 1.00 0.00 H CONECT 1 2 72 73 74 CONECT 2 3 75 76 CONECT 3 4 77 78 CONECT 4 5 79 80 CONECT 5 6 81 82 CONECT 6 7 7 83 CONECT 7 8 84 CONECT 8 9 85 86 CONECT 9 10 10 87 CONECT 10 11 88 CONECT 11 12 89 90 CONECT 12 13 13 91 CONECT 13 14 92 CONECT 14 15 93 94 CONECT 15 16 16 95 CONECT 16 17 96 CONECT 17 18 97 98 CONECT 18 19 99 100 CONECT 19 20 101 102 CONECT 20 21 21 103 CONECT 21 22 104 CONECT 22 23 23 24 CONECT 24 25 CONECT 25 26 105 106 CONECT 26 27 107 108 CONECT 27 28 28 CONECT 28 29 30 CONECT 29 109 CONECT 30 31 110 111 CONECT 31 32 112 113 CONECT 32 33 33 CONECT 33 34 35 CONECT 34 114 CONECT 35 36 37 115 CONECT 36 116 CONECT 37 38 39 40 CONECT 38 117 118 119 CONECT 39 120 121 122 CONECT 40 41 123 124 CONECT 41 42 CONECT 42 43 43 44 45 CONECT 44 125 CONECT 45 46 CONECT 46 47 47 48 49 CONECT 48 126 CONECT 49 50 CONECT 50 51 127 128 CONECT 51 52 66 129 CONECT 52 53 CONECT 53 54 64 130 CONECT 54 55 63 CONECT 55 56 56 131 CONECT 56 57 CONECT 57 58 58 63 CONECT 58 59 60 CONECT 59 132 133 CONECT 60 61 61 CONECT 61 62 134 CONECT 62 63 63 CONECT 64 65 66 135 CONECT 65 136 CONECT 66 67 137 CONECT 67 68 CONECT 68 69 69 70 71 CONECT 70 138 CONECT 71 139 END SMILES for HMDB0060202 (2E,7Z,10Z,13Z,16Z-Docosapentaenoyl-CoA)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC\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 HMDB0060202 (2E,7Z,10Z,13Z,16Z-Docosapentaenoyl-CoA)InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,22-23,30-32,36-38,42,53-54H,4-7,10,13,16,19-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-,15-14-,18-17-,23-22+/t32-,36+,37+,38-,42-/m0/s1 3D Structure for HMDB0060202 (2E,7Z,10Z,13Z,16Z-Docosapentaenoyl-CoA) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C43H68N7O17P3S | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1080.023 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1079.360524011 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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)-N-[2-({2-[(2E,7Z,10Z,13Z,16Z)-docosa-2,7,10,13,16-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-4-[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-[2-({2-[(2E,7Z,10Z,13Z,16Z)-docosa-2,7,10,13,16-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC\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/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,22-23,30-32,36-38,42,53-54H,4-7,10,13,16,19-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-,15-14-,18-17-,23-22+/t32-,36+,37+,38-,42-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XSIBQUOFLNIVEK-UNZYHRLESA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Fatty Acyls | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Fatty acyl thioesters | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Very long-chain fatty acyl CoAs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | 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 | 131769878 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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