Showing metabocard for 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA (HMDB0062234)
Jump To Section:
Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2017-03-16 03:35:57 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 03:17:50 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0062234 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA is classified as a member of the Very long-chain fatty acyl CoAs. Very long-chain fatty acyl CoAs are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more. 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA is considered to be practically insoluble (in water) and acidic. 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA is a fatty ester lipid molecule | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0062234 (4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA)Mrv1652303161704352D 86 88 0 0 1 0 999 V2000 1.3106 8.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 8.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 8.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 7.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 6.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 6.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 5.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 9.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3106 9.8477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 9.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 10.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 11.0852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 11.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 11.9102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 10.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8829 11.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5974 10.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8829 11.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5974 12.3227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 12.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 13.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 13.5602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8829 13.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8829 14.3852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5974 13.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3119 13.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3119 14.3852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0263 13.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7408 13.5602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0263 12.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7408 11.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7408 11.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0263 10.6727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4553 10.6727 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1697 11.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1697 11.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8842 12.3227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8842 13.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1697 13.5602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5987 13.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5987 14.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3132 14.7977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3132 15.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5987 16.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0276 16.0352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0276 15.2102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7421 15.6227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0276 16.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2026 16.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8526 16.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0276 17.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7421 18.0977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7421 18.9227 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.9171 18.9227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5671 18.9227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7421 19.7477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4566 20.1602 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.0441 20.8747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8691 19.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1710 20.5727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1710 21.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8855 21.8102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1936 22.2596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6392 21.4747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1912 22.0878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.6405 22.7797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0117 22.0015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5637 22.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3174 22.2791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2312 21.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7832 20.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5902 21.0170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5283 20.0609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7213 19.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1693 20.5024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4242 21.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7787 22.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2595 23.4434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1143 23.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9717 22.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5848 22.0787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3587 23.1827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5302 23.9897 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.7017 24.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7232 24.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3372 23.8182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 37 36 1 4 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 42 41 1 4 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 6 0 0 0 45 47 1 1 0 0 0 45 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 53 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 2 0 0 0 0 57 60 1 0 0 0 0 60 61 1 0 0 0 0 62 61 1 6 0 0 0 62 63 1 1 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 1 0 0 0 65 67 1 6 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 67 76 1 0 0 0 0 70 76 1 0 0 0 0 65 77 1 0 0 0 0 77 78 1 0 0 0 0 77 79 1 0 0 0 0 77 80 1 0 0 0 0 62 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 83 86 2 0 0 0 0 M END 3D MOL for HMDB0062234 (4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA)HMDB0062234 RDKit 3D 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA 139141 0 0 0 0 0 0 0 0999 V2000 18.7902 -3.3368 0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6027 -2.5489 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9458 -1.4343 -1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4131 -0.2982 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3208 -0.5591 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9423 0.7016 1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7662 1.2314 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6556 0.5946 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2352 1.5683 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0588 2.1102 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9092 1.9395 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8716 1.1264 1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1460 0.0753 1.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1759 -0.5676 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9290 -0.0680 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7474 0.3796 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5672 0.4347 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5154 -0.3938 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3577 0.1096 -1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9591 1.5030 -1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6977 1.6252 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 0.8824 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5401 -0.3304 -0.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4555 1.7477 -1.8461 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5805 3.5142 -1.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9041 3.8603 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 3.5561 -0.3884 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 2.6677 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5690 2.6881 -0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7549 1.5994 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1335 0.2123 0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5851 0.1723 0.3191 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 0.0803 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4352 0.0158 -1.9616 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6436 0.0425 -0.8825 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0639 1.1542 -1.6228 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3872 0.0637 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0898 1.3177 1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2047 -1.1789 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8790 0.1091 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1183 -1.0420 -0.7194 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7343 -1.0741 -1.2114 P 0 0 0 0 0 5 0 0 0 0 0 0 -8.8761 -0.6038 -2.6477 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6953 -0.0424 -0.2825 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3443 -2.6165 -1.1277 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6411 -3.1993 0.4023 P 0 0 0 0 0 5 0 0 0 0 0 0 -8.9294 -4.5527 0.5072 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1173 -2.2153 1.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2963 -3.5652 0.5281 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9724 -2.5563 1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4397 -2.8075 1.3168 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.0129 -1.7436 1.9610 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6786 -0.9608 1.0629 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.0943 0.3853 1.0167 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.2265 0.9129 1.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9023 2.1801 1.5329 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.5664 2.4710 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5976 3.6121 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8466 4.7745 -0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.3885 3.5734 -1.4542 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.1191 2.4926 -1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0716 1.3929 -1.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.3096 1.3488 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6321 -1.5867 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6271 -0.9523 -1.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.1642 -2.9985 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3379 -3.7377 0.2804 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.4660 -5.1008 -0.6928 P 0 0 0 0 0 5 0 0 0 0 0 0 -16.4984 -6.0138 -0.0527 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9634 -5.8320 -0.8365 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.9729 -4.6042 -2.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0452 -3.1458 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0578 -4.4430 0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7068 -3.2659 0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0917 -3.2534 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4513 -2.0934 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1701 -1.8819 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6903 -1.0009 -1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2796 0.1704 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0649 0.5393 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5631 -1.2049 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8230 -1.1982 1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7218 1.2234 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5289 2.1954 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0749 -0.2825 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9066 0.1577 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9853 1.8680 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8996 2.8534 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8087 3.0506 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9690 1.9986 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5269 1.4226 2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2705 -0.4331 2.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5263 -1.6829 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2411 -0.8064 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7599 -0.0777 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6288 0.7416 -2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2327 1.5145 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 0.1263 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7045 -1.4456 -0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6207 -0.5984 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6525 2.2329 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6704 1.8807 -2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 1.2417 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4297 2.6948 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6439 3.8429 -1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 4.0349 -2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 4.9459 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 3.2815 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0904 3.5300 -0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3278 1.6394 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2561 1.7420 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6210 0.0044 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 -0.5078 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9778 0.8179 -2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9143 -0.9066 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3473 1.4296 -2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9444 1.4713 1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1343 1.2323 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1191 2.1676 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8190 -1.9714 0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4804 -1.0263 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1748 -1.5082 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4945 0.0975 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0869 1.0299 -0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4959 -0.1308 0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7968 -2.8115 2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7370 -1.6043 0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5546 -2.4874 2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5756 -3.7329 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7484 -0.9091 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8091 0.4570 2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8643 4.8367 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2918 5.5657 0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7545 2.5048 -2.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5981 -1.5773 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0741 -1.5913 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5611 -3.4487 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4437 -5.7799 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9852 -5.4414 -2.7932 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 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 19100 1 0 20101 1 0 20102 1 0 21103 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 6 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 0 65136 1 0 66137 1 0 70138 1 0 71139 1 0 M END 3D SDF for HMDB0062234 (4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA)Mrv1652303161704352D 86 88 0 0 1 0 999 V2000 1.3106 8.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 8.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 8.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 7.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 6.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 6.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 5.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 9.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3106 9.8477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 9.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 10.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 11.0852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 11.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 11.9102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 10.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8829 11.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5974 10.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8829 11.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5974 12.3227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 12.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 13.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 13.5602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8829 13.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8829 14.3852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5974 13.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3119 13.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3119 14.3852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0263 13.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7408 13.5602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0263 12.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7408 11.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7408 11.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0263 10.6727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4553 10.6727 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1697 11.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1697 11.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8842 12.3227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8842 13.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1697 13.5602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5987 13.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5987 14.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3132 14.7977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3132 15.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5987 16.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0276 16.0352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0276 15.2102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7421 15.6227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0276 16.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2026 16.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8526 16.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0276 17.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7421 18.0977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7421 18.9227 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.9171 18.9227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5671 18.9227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7421 19.7477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4566 20.1602 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.0441 20.8747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8691 19.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1710 20.5727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1710 21.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8855 21.8102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1936 22.2596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6392 21.4747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1912 22.0878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.6405 22.7797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0117 22.0015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5637 22.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3174 22.2791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2312 21.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7832 20.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5902 21.0170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5283 20.0609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7213 19.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1693 20.5024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4242 21.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7787 22.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2595 23.4434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1143 23.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9717 22.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5848 22.0787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3587 23.1827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5302 23.9897 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.7017 24.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7232 24.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3372 23.8182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 37 36 1 4 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 42 41 1 4 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 6 0 0 0 45 47 1 1 0 0 0 45 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 53 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 2 0 0 0 0 57 60 1 0 0 0 0 60 61 1 0 0 0 0 62 61 1 6 0 0 0 62 63 1 1 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 1 0 0 0 65 67 1 6 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 67 76 1 0 0 0 0 70 76 1 0 0 0 0 65 77 1 0 0 0 0 77 78 1 0 0 0 0 77 79 1 0 0 0 0 77 80 1 0 0 0 0 62 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 83 86 2 0 0 0 0 M END > <DATABASE_ID> HMDB0062234 > <DATABASE_NAME> hmdb > <SMILES> [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)C1([H])OP(O)(O)=O > <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/h8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4-7,10,13,16,19,22-29H2,1-3H3,(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-,21-20-/t32-,36?,37?,38+,42-/m1/s1 > <INCHI_KEY> QKBTYZDPVNTERQ-XRUDLNQTSA-N > <FORMULA> C43H68N7O17P3S > <MOLECULAR_WEIGHT> 1080.03 > <EXACT_MASS> 1079.360525926 > <JCHEM_ACCEPTOR_COUNT> 19 > <JCHEM_ATOM_COUNT> 139 > <JCHEM_AVERAGE_POLARIZABILITY> 105.81743342704408 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-4-({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid > <ALOGPS_LOGP> 4.11 > <JCHEM_LOGP> 1.718481041154203 > <ALOGPS_LOGS> -4.22 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -4 > <JCHEM_PKA> 1.886490838309074 > <JCHEM_PKA_STRONGEST_ACIDIC> 0.8191613692784196 > <JCHEM_PKA_STRONGEST_BASIC> 6.432325195429967 > <JCHEM_POLAR_SURFACE_AREA> 370.60999999999996 > <JCHEM_REFRACTIVITY> 270.88030000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 35 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.57e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-4-[({[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-[2-({2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0062234 (4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA)HMDB0062234 RDKit 3D 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA 139141 0 0 0 0 0 0 0 0999 V2000 18.7902 -3.3368 0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6027 -2.5489 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9458 -1.4343 -1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4131 -0.2982 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3208 -0.5591 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9423 0.7016 1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7662 1.2314 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6556 0.5946 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2352 1.5683 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0588 2.1102 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9092 1.9395 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8716 1.1264 1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1460 0.0753 1.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1759 -0.5676 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9290 -0.0680 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7474 0.3796 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5672 0.4347 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5154 -0.3938 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3577 0.1096 -1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9591 1.5030 -1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6977 1.6252 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 0.8824 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5401 -0.3304 -0.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4555 1.7477 -1.8461 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5805 3.5142 -1.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9041 3.8603 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 3.5561 -0.3884 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 2.6677 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5690 2.6881 -0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7549 1.5994 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1335 0.2123 0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5851 0.1723 0.3191 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 0.0803 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4352 0.0158 -1.9616 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6436 0.0425 -0.8825 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0639 1.1542 -1.6228 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3872 0.0637 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0898 1.3177 1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2047 -1.1789 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8790 0.1091 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1183 -1.0420 -0.7194 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7343 -1.0741 -1.2114 P 0 0 0 0 0 5 0 0 0 0 0 0 -8.8761 -0.6038 -2.6477 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6953 -0.0424 -0.2825 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3443 -2.6165 -1.1277 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6411 -3.1993 0.4023 P 0 0 0 0 0 5 0 0 0 0 0 0 -8.9294 -4.5527 0.5072 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1173 -2.2153 1.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2963 -3.5652 0.5281 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9724 -2.5563 1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4397 -2.8075 1.3168 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.0129 -1.7436 1.9610 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6786 -0.9608 1.0629 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.0943 0.3853 1.0167 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.2265 0.9129 1.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9023 2.1801 1.5329 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.5664 2.4710 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5976 3.6121 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8466 4.7745 -0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.3885 3.5734 -1.4542 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.1191 2.4926 -1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0716 1.3929 -1.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.3096 1.3488 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6321 -1.5867 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6271 -0.9523 -1.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.1642 -2.9985 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3379 -3.7377 0.2804 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.4660 -5.1008 -0.6928 P 0 0 0 0 0 5 0 0 0 0 0 0 -16.4984 -6.0138 -0.0527 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9634 -5.8320 -0.8365 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.9729 -4.6042 -2.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0452 -3.1458 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0578 -4.4430 0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7068 -3.2659 0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0917 -3.2534 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4513 -2.0934 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1701 -1.8819 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6903 -1.0009 -1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2796 0.1704 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0649 0.5393 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5631 -1.2049 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8230 -1.1982 1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7218 1.2234 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5289 2.1954 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0749 -0.2825 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9066 0.1577 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9853 1.8680 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8996 2.8534 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8087 3.0506 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9690 1.9986 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5269 1.4226 2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2705 -0.4331 2.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5263 -1.6829 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2411 -0.8064 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7599 -0.0777 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6288 0.7416 -2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2327 1.5145 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 0.1263 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7045 -1.4456 -0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6207 -0.5984 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6525 2.2329 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6704 1.8807 -2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 1.2417 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4297 2.6948 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6439 3.8429 -1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 4.0349 -2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 4.9459 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 3.2815 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0904 3.5300 -0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3278 1.6394 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2561 1.7420 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6210 0.0044 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 -0.5078 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9778 0.8179 -2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9143 -0.9066 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3473 1.4296 -2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9444 1.4713 1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1343 1.2323 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1191 2.1676 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8190 -1.9714 0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4804 -1.0263 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1748 -1.5082 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4945 0.0975 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0869 1.0299 -0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4959 -0.1308 0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7968 -2.8115 2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7370 -1.6043 0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5546 -2.4874 2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5756 -3.7329 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7484 -0.9091 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8091 0.4570 2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8643 4.8367 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2918 5.5657 0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7545 2.5048 -2.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5981 -1.5773 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0741 -1.5913 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5611 -3.4487 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4437 -5.7799 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9852 -5.4414 -2.7932 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 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 19100 1 0 20101 1 0 20102 1 0 21103 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 6 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 0 65136 1 0 66137 1 0 70138 1 0 71139 1 0 M END PDB for HMDB0062234 (4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA)HEADER PROTEIN 16-MAR-17 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 16-MAR-17 0 HETATM 1 H UNK 0 2.446 15.302 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 3.780 16.072 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 5.114 15.302 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 5.114 13.762 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 6.447 12.992 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 6.447 11.452 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 7.781 10.682 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 3.780 17.612 0.000 0.00 0.00 C+0 HETATM 9 H UNK 0 2.446 18.382 0.000 0.00 0.00 H+0 HETATM 10 C UNK 0 5.114 18.382 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 5.114 19.922 0.000 0.00 0.00 C+0 HETATM 12 H UNK 0 3.780 20.692 0.000 0.00 0.00 H+0 HETATM 13 C UNK 0 6.447 20.692 0.000 0.00 0.00 C+0 HETATM 14 H UNK 0 6.447 22.232 0.000 0.00 0.00 H+0 HETATM 15 C UNK 0 7.781 19.922 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 9.115 20.692 0.000 0.00 0.00 C+0 HETATM 17 H UNK 0 10.448 19.922 0.000 0.00 0.00 H+0 HETATM 18 C UNK 0 9.115 22.232 0.000 0.00 0.00 C+0 HETATM 19 H UNK 0 10.448 23.002 0.000 0.00 0.00 H+0 HETATM 20 C UNK 0 7.781 23.002 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 7.781 24.542 0.000 0.00 0.00 C+0 HETATM 22 H UNK 0 6.447 25.312 0.000 0.00 0.00 H+0 HETATM 23 C UNK 0 9.115 25.312 0.000 0.00 0.00 C+0 HETATM 24 H UNK 0 9.115 26.852 0.000 0.00 0.00 H+0 HETATM 25 C UNK 0 10.448 24.542 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 11.782 25.312 0.000 0.00 0.00 C+0 HETATM 27 H UNK 0 11.782 26.852 0.000 0.00 0.00 H+0 HETATM 28 C UNK 0 13.116 24.542 0.000 0.00 0.00 C+0 HETATM 29 H UNK 0 14.449 25.312 0.000 0.00 0.00 H+0 HETATM 30 C UNK 0 13.116 23.002 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 14.449 22.232 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 14.449 20.692 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 13.116 19.922 0.000 0.00 0.00 O+0 HETATM 34 S UNK 0 15.783 19.922 0.000 0.00 0.00 S+0 HETATM 35 C UNK 0 17.117 20.692 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 17.117 22.232 0.000 0.00 0.00 C+0 HETATM 37 N UNK 0 18.451 23.002 0.000 0.00 0.00 N+0 HETATM 38 C UNK 0 18.451 24.542 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 17.117 25.312 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 19.784 25.312 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 19.784 26.852 0.000 0.00 0.00 C+0 HETATM 42 N UNK 0 21.118 27.622 0.000 0.00 0.00 N+0 HETATM 43 C UNK 0 21.118 29.162 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 19.784 29.932 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 22.452 29.932 0.000 0.00 0.00 C+0 HETATM 46 H UNK 0 22.452 28.392 0.000 0.00 0.00 H+0 HETATM 47 O UNK 0 23.785 29.162 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 22.452 31.472 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 20.912 31.472 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 23.992 31.472 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 22.452 33.012 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 23.785 33.782 0.000 0.00 0.00 O+0 HETATM 53 P UNK 0 23.785 35.322 0.000 0.00 0.00 P+0 HETATM 54 O UNK 0 22.245 35.322 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 25.325 35.322 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 23.785 36.862 0.000 0.00 0.00 O+0 HETATM 57 P UNK 0 25.119 37.632 0.000 0.00 0.00 P+0 HETATM 58 O UNK 0 24.349 38.966 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 25.889 36.299 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 26.453 38.402 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 26.453 39.942 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 27.786 40.712 0.000 0.00 0.00 C+0 HETATM 63 H UNK 0 26.495 41.551 0.000 0.00 0.00 H+0 HETATM 64 O UNK 0 29.193 40.086 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 30.224 41.230 0.000 0.00 0.00 C+0 HETATM 66 H UNK 0 31.062 42.522 0.000 0.00 0.00 H+0 HETATM 67 N UNK 0 31.755 41.070 0.000 0.00 0.00 N+0 HETATM 68 C UNK 0 32.786 42.214 0.000 0.00 0.00 C+0 HETATM 69 N UNK 0 34.192 41.588 0.000 0.00 0.00 N+0 HETATM 70 C UNK 0 34.032 40.056 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 35.062 38.912 0.000 0.00 0.00 C+0 HETATM 72 N UNK 0 36.568 39.232 0.000 0.00 0.00 N+0 HETATM 73 N UNK 0 34.586 37.447 0.000 0.00 0.00 N+0 HETATM 74 C UNK 0 33.080 37.127 0.000 0.00 0.00 C+0 HETATM 75 N UNK 0 32.049 38.271 0.000 0.00 0.00 N+0 HETATM 76 C UNK 0 32.525 39.736 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 29.454 42.564 0.000 0.00 0.00 C+0 HETATM 78 H UNK 0 28.484 43.761 0.000 0.00 0.00 H+0 HETATM 79 O UNK 0 30.080 43.971 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 27.947 42.244 0.000 0.00 0.00 C+0 HETATM 81 H UNK 0 29.092 41.214 0.000 0.00 0.00 H+0 HETATM 82 O UNK 0 26.803 43.274 0.000 0.00 0.00 O+0 HETATM 83 P UNK 0 27.123 44.781 0.000 0.00 0.00 P+0 HETATM 84 O UNK 0 27.443 46.287 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 25.617 45.101 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 28.629 44.461 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 8 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 CONECT 8 2 9 10 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 15 CONECT 14 13 CONECT 15 13 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 47 48 CONECT 46 45 CONECT 47 45 CONECT 48 45 49 50 51 CONECT 49 48 CONECT 50 48 CONECT 51 48 52 CONECT 52 51 53 CONECT 53 52 54 55 56 CONECT 54 53 CONECT 55 53 CONECT 56 53 57 CONECT 57 56 58 59 60 CONECT 58 57 CONECT 59 57 CONECT 60 57 61 CONECT 61 60 62 CONECT 62 61 63 64 80 CONECT 63 62 CONECT 64 62 65 CONECT 65 64 66 67 77 CONECT 66 65 CONECT 67 65 68 76 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 76 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 67 70 CONECT 77 65 78 79 80 CONECT 78 77 CONECT 79 77 CONECT 80 77 62 81 82 CONECT 81 80 CONECT 82 80 83 CONECT 83 82 84 85 86 CONECT 84 83 CONECT 85 83 CONECT 86 83 MASTER 0 0 0 0 0 0 0 0 86 0 176 0 END 3D PDB for HMDB0062234 (4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA)COMPND HMDB0062234 HETATM 1 C1 UNL 1 18.790 -3.337 0.485 1.00 0.00 C HETATM 2 C2 UNL 1 19.603 -2.549 -0.466 1.00 0.00 C HETATM 3 C3 UNL 1 18.946 -1.434 -1.185 1.00 0.00 C HETATM 4 C4 UNL 1 18.413 -0.298 -0.416 1.00 0.00 C HETATM 5 C5 UNL 1 17.321 -0.559 0.574 1.00 0.00 C HETATM 6 C6 UNL 1 16.942 0.702 1.206 1.00 0.00 C HETATM 7 C7 UNL 1 15.766 1.231 1.135 1.00 0.00 C HETATM 8 C8 UNL 1 14.656 0.595 0.382 1.00 0.00 C HETATM 9 C9 UNL 1 14.235 1.568 -0.637 1.00 0.00 C HETATM 10 C10 UNL 1 13.059 2.110 -0.694 1.00 0.00 C HETATM 11 C11 UNL 1 11.909 1.940 0.160 1.00 0.00 C HETATM 12 C12 UNL 1 11.872 1.126 1.330 1.00 0.00 C HETATM 13 C13 UNL 1 11.146 0.075 1.557 1.00 0.00 C HETATM 14 C14 UNL 1 10.176 -0.568 0.684 1.00 0.00 C HETATM 15 C15 UNL 1 9.929 -0.068 -0.654 1.00 0.00 C HETATM 16 C16 UNL 1 8.747 0.380 -1.025 1.00 0.00 C HETATM 17 C17 UNL 1 7.567 0.435 -0.173 1.00 0.00 C HETATM 18 C18 UNL 1 6.515 -0.394 -0.791 1.00 0.00 C HETATM 19 C19 UNL 1 5.358 0.110 -1.162 1.00 0.00 C HETATM 20 C20 UNL 1 4.959 1.503 -1.024 1.00 0.00 C HETATM 21 C21 UNL 1 3.698 1.625 -0.137 1.00 0.00 C HETATM 22 C22 UNL 1 2.621 0.882 -0.817 1.00 0.00 C HETATM 23 O1 UNL 1 2.540 -0.330 -0.664 1.00 0.00 O HETATM 24 S1 UNL 1 1.456 1.748 -1.846 1.00 0.00 S HETATM 25 C23 UNL 1 1.581 3.514 -1.553 1.00 0.00 C HETATM 26 C24 UNL 1 0.904 3.860 -0.246 1.00 0.00 C HETATM 27 N1 UNL 1 -0.480 3.556 -0.388 1.00 0.00 N HETATM 28 C25 UNL 1 -1.216 2.668 0.066 1.00 0.00 C HETATM 29 O2 UNL 1 -2.569 2.688 -0.302 1.00 0.00 O HETATM 30 C26 UNL 1 -0.755 1.599 0.965 1.00 0.00 C HETATM 31 C27 UNL 1 -1.134 0.212 0.420 1.00 0.00 C HETATM 32 N2 UNL 1 -2.585 0.172 0.319 1.00 0.00 N HETATM 33 C28 UNL 1 -3.186 0.080 -0.803 1.00 0.00 C HETATM 34 O3 UNL 1 -2.435 0.016 -1.962 1.00 0.00 O HETATM 35 C29 UNL 1 -4.644 0.042 -0.882 1.00 0.00 C HETATM 36 O4 UNL 1 -5.064 1.154 -1.623 1.00 0.00 O HETATM 37 C30 UNL 1 -5.387 0.064 0.410 1.00 0.00 C HETATM 38 C31 UNL 1 -5.090 1.318 1.211 1.00 0.00 C HETATM 39 C32 UNL 1 -5.205 -1.179 1.246 1.00 0.00 C HETATM 40 C33 UNL 1 -6.879 0.109 0.024 1.00 0.00 C HETATM 41 O5 UNL 1 -7.118 -1.042 -0.719 1.00 0.00 O HETATM 42 P1 UNL 1 -8.734 -1.074 -1.211 1.00 0.00 P HETATM 43 O6 UNL 1 -8.876 -0.604 -2.648 1.00 0.00 O HETATM 44 O7 UNL 1 -9.695 -0.042 -0.283 1.00 0.00 O HETATM 45 O8 UNL 1 -9.344 -2.616 -1.128 1.00 0.00 O HETATM 46 P2 UNL 1 -9.641 -3.199 0.402 1.00 0.00 P HETATM 47 O9 UNL 1 -8.929 -4.553 0.507 1.00 0.00 O HETATM 48 O10 UNL 1 -9.117 -2.215 1.646 1.00 0.00 O HETATM 49 O11 UNL 1 -11.296 -3.565 0.528 1.00 0.00 O HETATM 50 C34 UNL 1 -11.972 -2.556 1.167 1.00 0.00 C HETATM 51 C35 UNL 1 -13.440 -2.807 1.317 1.00 0.00 C HETATM 52 O12 UNL 1 -14.013 -1.744 1.961 1.00 0.00 O HETATM 53 C36 UNL 1 -14.679 -0.961 1.063 1.00 0.00 C HETATM 54 N3 UNL 1 -14.094 0.385 1.017 1.00 0.00 N HETATM 55 C37 UNL 1 -13.227 0.913 1.894 1.00 0.00 C HETATM 56 N4 UNL 1 -12.902 2.180 1.533 1.00 0.00 N HETATM 57 C38 UNL 1 -13.566 2.471 0.415 1.00 0.00 C HETATM 58 C39 UNL 1 -13.598 3.612 -0.366 1.00 0.00 C HETATM 59 N5 UNL 1 -12.847 4.774 -0.059 1.00 0.00 N HETATM 60 N6 UNL 1 -14.389 3.573 -1.454 1.00 0.00 N HETATM 61 C40 UNL 1 -15.119 2.493 -1.784 1.00 0.00 C HETATM 62 N7 UNL 1 -15.072 1.393 -1.006 1.00 0.00 N HETATM 63 C41 UNL 1 -14.310 1.349 0.095 1.00 0.00 C HETATM 64 C42 UNL 1 -14.632 -1.587 -0.287 1.00 0.00 C HETATM 65 O13 UNL 1 -13.627 -0.952 -1.016 1.00 0.00 O HETATM 66 C43 UNL 1 -14.164 -2.999 0.010 1.00 0.00 C HETATM 67 O14 UNL 1 -15.338 -3.738 0.280 1.00 0.00 O HETATM 68 P3 UNL 1 -15.466 -5.101 -0.693 1.00 0.00 P HETATM 69 O15 UNL 1 -16.498 -6.014 -0.053 1.00 0.00 O HETATM 70 O16 UNL 1 -13.963 -5.832 -0.836 1.00 0.00 O HETATM 71 O17 UNL 1 -15.973 -4.604 -2.230 1.00 0.00 O HETATM 72 H1 UNL 1 19.045 -3.146 1.565 1.00 0.00 H HETATM 73 H2 UNL 1 19.058 -4.443 0.329 1.00 0.00 H HETATM 74 H3 UNL 1 17.707 -3.266 0.306 1.00 0.00 H HETATM 75 H4 UNL 1 20.092 -3.253 -1.194 1.00 0.00 H HETATM 76 H5 UNL 1 20.451 -2.093 0.147 1.00 0.00 H HETATM 77 H6 UNL 1 18.170 -1.882 -1.886 1.00 0.00 H HETATM 78 H7 UNL 1 19.690 -1.001 -1.935 1.00 0.00 H HETATM 79 H8 UNL 1 19.280 0.170 0.139 1.00 0.00 H HETATM 80 H9 UNL 1 18.065 0.539 -1.100 1.00 0.00 H HETATM 81 H10 UNL 1 16.563 -1.205 0.177 1.00 0.00 H HETATM 82 H11 UNL 1 17.823 -1.198 1.402 1.00 0.00 H HETATM 83 H12 UNL 1 17.722 1.223 1.775 1.00 0.00 H HETATM 84 H13 UNL 1 15.529 2.195 1.638 1.00 0.00 H HETATM 85 H14 UNL 1 15.075 -0.282 -0.231 1.00 0.00 H HETATM 86 H15 UNL 1 13.907 0.158 1.004 1.00 0.00 H HETATM 87 H16 UNL 1 14.985 1.868 -1.429 1.00 0.00 H HETATM 88 H17 UNL 1 12.900 2.853 -1.565 1.00 0.00 H HETATM 89 H18 UNL 1 11.809 3.051 0.629 1.00 0.00 H HETATM 90 H19 UNL 1 10.969 1.999 -0.457 1.00 0.00 H HETATM 91 H20 UNL 1 12.527 1.423 2.229 1.00 0.00 H HETATM 92 H21 UNL 1 11.270 -0.433 2.581 1.00 0.00 H HETATM 93 H22 UNL 1 10.526 -1.683 0.509 1.00 0.00 H HETATM 94 H23 UNL 1 9.241 -0.806 1.285 1.00 0.00 H HETATM 95 H24 UNL 1 10.760 -0.078 -1.420 1.00 0.00 H HETATM 96 H25 UNL 1 8.629 0.742 -2.052 1.00 0.00 H HETATM 97 H26 UNL 1 7.233 1.514 -0.062 1.00 0.00 H HETATM 98 H27 UNL 1 7.700 0.126 0.884 1.00 0.00 H HETATM 99 H28 UNL 1 6.705 -1.446 -0.943 1.00 0.00 H HETATM 100 H29 UNL 1 4.621 -0.598 -1.628 1.00 0.00 H HETATM 101 H30 UNL 1 5.653 2.233 -0.659 1.00 0.00 H HETATM 102 H31 UNL 1 4.670 1.881 -2.067 1.00 0.00 H HETATM 103 H32 UNL 1 3.917 1.242 0.872 1.00 0.00 H HETATM 104 H33 UNL 1 3.430 2.695 -0.095 1.00 0.00 H HETATM 105 H34 UNL 1 2.644 3.843 -1.557 1.00 0.00 H HETATM 106 H35 UNL 1 1.016 4.035 -2.382 1.00 0.00 H HETATM 107 H36 UNL 1 1.067 4.946 -0.001 1.00 0.00 H HETATM 108 H37 UNL 1 1.385 3.282 0.565 1.00 0.00 H HETATM 109 H38 UNL 1 -3.090 3.530 -0.452 1.00 0.00 H HETATM 110 H39 UNL 1 0.328 1.639 1.169 1.00 0.00 H HETATM 111 H40 UNL 1 -1.256 1.742 1.949 1.00 0.00 H HETATM 112 H41 UNL 1 -0.621 0.004 -0.521 1.00 0.00 H HETATM 113 H42 UNL 1 -0.846 -0.508 1.218 1.00 0.00 H HETATM 114 H43 UNL 1 -1.978 0.818 -2.379 1.00 0.00 H HETATM 115 H44 UNL 1 -4.914 -0.907 -1.401 1.00 0.00 H HETATM 116 H45 UNL 1 -4.347 1.430 -2.245 1.00 0.00 H HETATM 117 H46 UNL 1 -5.944 1.471 1.922 1.00 0.00 H HETATM 118 H47 UNL 1 -4.134 1.232 1.724 1.00 0.00 H HETATM 119 H48 UNL 1 -5.119 2.168 0.528 1.00 0.00 H HETATM 120 H49 UNL 1 -4.819 -1.971 0.562 1.00 0.00 H HETATM 121 H50 UNL 1 -4.480 -1.026 2.072 1.00 0.00 H HETATM 122 H51 UNL 1 -6.175 -1.508 1.660 1.00 0.00 H HETATM 123 H52 UNL 1 -7.494 0.098 0.961 1.00 0.00 H HETATM 124 H53 UNL 1 -7.087 1.030 -0.545 1.00 0.00 H HETATM 125 H54 UNL 1 -9.496 -0.131 0.681 1.00 0.00 H HETATM 126 H55 UNL 1 -8.797 -2.811 2.394 1.00 0.00 H HETATM 127 H56 UNL 1 -11.737 -1.604 0.666 1.00 0.00 H HETATM 128 H57 UNL 1 -11.555 -2.487 2.198 1.00 0.00 H HETATM 129 H58 UNL 1 -13.576 -3.733 1.921 1.00 0.00 H HETATM 130 H59 UNL 1 -15.748 -0.909 1.370 1.00 0.00 H HETATM 131 H60 UNL 1 -12.809 0.457 2.773 1.00 0.00 H HETATM 132 H61 UNL 1 -11.864 4.837 -0.333 1.00 0.00 H HETATM 133 H62 UNL 1 -13.292 5.566 0.444 1.00 0.00 H HETATM 134 H63 UNL 1 -15.755 2.505 -2.684 1.00 0.00 H HETATM 135 H64 UNL 1 -15.598 -1.577 -0.827 1.00 0.00 H HETATM 136 H65 UNL 1 -13.074 -1.591 -1.531 1.00 0.00 H HETATM 137 H66 UNL 1 -13.561 -3.449 -0.784 1.00 0.00 H HETATM 138 H67 UNL 1 -13.444 -5.780 0.003 1.00 0.00 H HETATM 139 H68 UNL 1 -15.985 -5.441 -2.793 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 19 99 CONECT 19 20 100 CONECT 20 21 101 102 CONECT 21 22 103 104 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 HMDB0062234 (4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA)[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)C1([H])OP(O)(O)=O INCHI for HMDB0062234 (4Z,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/h8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4-7,10,13,16,19,22-29H2,1-3H3,(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-,21-20-/t32-,36?,37?,38+,42-/m1/s1 3D Structure for HMDB0062234 (4Z,7Z,10Z,13Z,16Z-docosapentaenoyl-CoA) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C43H68N7O17P3S | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1080.03 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1079.360525926 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-4-({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-4-[({[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-[2-({2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)C1([H])OP(O)(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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/h8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4-7,10,13,16,19,22-29H2,1-3H3,(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-,21-20-/t32-,36?,37?,38+,42-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QKBTYZDPVNTERQ-XRUDLNQTSA-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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Source
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
| Show more...||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | Show more...||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways | Not Available
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 52922031 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |
|