Showing metabocard for 3-hydroxyadipyl-CoA (HMDB0304133)
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-24 07:27:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2021-09-24 07:27:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0304133 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3-hydroxyadipyl-CoA | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 6-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulfanyl)-4-hydroxy-6-oxohexanoate belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. Based on a literature review very few articles have been published on 6-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulfanyl)-4-hydroxy-6-oxohexanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0304133 (3-hydroxyadipyl-CoA)Mrv1533005141521392D 58 60 0 0 0 0 999 V2000 6.1771 -7.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -8.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -8.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4791 -8.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4791 -9.4744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1935 -8.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1935 -7.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9080 -8.6494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6225 -8.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3370 -8.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0514 -8.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0514 -7.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7659 -8.6494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4804 -8.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1948 -8.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9093 -8.2369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.6238 -8.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3382 -8.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0527 -8.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7672 -8.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4817 -8.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1961 -8.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9106 -8.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1961 -7.4119 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 15.0527 -9.4744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6238 -9.4744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0501 -7.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 -8.2369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6212 -7.8244 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0337 -7.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9067 -7.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 -7.8244 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 -7.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4778 -8.2369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 -7.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 -8.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0374 -9.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5757 -9.6094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 -10.4164 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4028 -10.2449 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2111 -10.5879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2326 -11.2234 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8444 -9.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1799 -9.9826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 -8.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 -7.9013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0774 -8.4282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 -7.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2968 -7.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8489 -7.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6558 -7.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5939 -6.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7870 -6.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2349 -6.9291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3831 -8.7057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6294 -9.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6047 -8.5389 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2087 -8.5389 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 19 25 1 0 0 0 0 17 26 2 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 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 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 37 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 36 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 48 54 1 0 0 0 0 49 55 1 0 0 0 0 55 56 2 0 0 0 0 47 56 1 0 0 0 0 32 57 1 0 0 0 0 29 58 1 0 0 0 0 M CHG 5 24 -1 40 -1 42 -1 57 -1 58 -1 M END 3D MOL for HMDB0304133 (3-hydroxyadipyl-CoA)HMDB0304133 RDKit 3D 3-hydroxyadipyl-CoA 97 99 0 0 0 0 0 0 0 0999 V2000 -0.2840 1.0817 -2.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 0.2110 -1.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6607 -1.1076 -2.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5739 0.0313 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -0.5729 -0.8922 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7224 -0.7412 0.4748 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.9375 -1.6283 0.2161 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7791 -1.5345 1.6619 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.2967 0.7240 1.0825 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3377 0.4244 2.3471 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.8664 1.1347 3.5978 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3601 -1.2304 2.6725 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.9206 0.9186 2.0392 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4540 0.3618 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8683 0.9009 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4135 0.3439 -0.3948 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7832 0.3517 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5666 -0.3123 -1.1216 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2869 -1.3378 -1.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3419 -1.6347 -2.7030 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3397 -0.7972 -2.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6227 -0.6641 -2.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1309 -1.5135 -3.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.4188 0.2960 -2.3985 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.9453 1.1142 -1.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6926 0.9755 -0.9535 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8486 0.0328 -1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8297 -0.2947 1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6008 -1.6601 1.1724 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7072 0.4564 1.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2686 1.4666 2.6449 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0119 1.3666 4.2990 P 0 0 0 0 0 5 0 0 0 0 0 0 -7.5961 0.9711 4.6454 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0296 0.1580 4.9063 O 0 0 0 0 0 1 0 0 0 0 0 0 -9.4602 2.8127 5.0527 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5958 0.9292 -1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 2.1974 -0.8641 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2549 0.2592 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2306 0.8171 0.9698 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9285 -0.9795 -0.2422 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5569 -1.5948 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6604 -0.7626 1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7284 -0.5190 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5787 -1.0104 -0.6499 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8723 0.2307 0.8634 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9655 0.5065 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5949 -0.7722 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9533 -0.5845 -1.6650 S 0 0 0 0 0 0 0 0 0 0 0 0 11.4108 0.1276 -0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3722 0.2702 -1.7295 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5897 0.5680 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0314 0.9622 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4362 1.9793 -0.1486 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9054 -0.2413 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3691 0.0990 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1596 -1.1437 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6057 -2.2297 0.4543 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5222 -1.0899 0.8853 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.5914 2.0699 -2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 0.5759 -3.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5029 1.2470 -3.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 -1.9422 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5825 -1.0762 -3.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1723 -1.3595 -3.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8276 1.0115 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 -0.6055 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4423 -0.7460 0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8466 0.6687 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8020 1.9776 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0721 1.4192 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3032 -1.8305 -1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9468 -1.2263 -4.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7083 -2.4533 -4.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5666 1.8832 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7957 -0.1423 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7148 -1.9055 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1768 -0.2554 2.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2696 1.1245 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9582 2.6828 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9845 -1.4687 -1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7421 -1.7852 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9973 -2.5677 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2670 0.1857 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 -1.3803 2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.6146 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5178 1.0186 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6746 1.1944 0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9957 -1.3094 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8212 -1.4654 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3032 -0.2211 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9794 1.4827 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0770 1.3837 1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7039 2.6721 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6353 -0.9940 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8789 -0.7658 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6413 0.8510 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4997 0.6087 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 17 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 32 35 1 0 2 36 1 0 36 37 1 0 36 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 55 56 1 0 56 57 2 0 56 58 1 0 30 15 1 0 27 18 1 0 27 21 1 0 1 59 1 0 1 60 1 0 1 61 1 0 3 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 14 67 1 0 14 68 1 0 15 69 1 0 17 70 1 0 19 71 1 0 23 72 1 0 23 73 1 0 25 74 1 0 28 75 1 0 29 76 1 0 30 77 1 0 36 78 1 0 37 79 1 0 40 80 1 0 41 81 1 0 41 82 1 0 42 83 1 0 42 84 1 0 45 85 1 0 46 86 1 0 46 87 1 0 47 88 1 0 47 89 1 0 51 90 1 0 51 91 1 0 52 92 1 0 53 93 1 0 54 94 1 0 54 95 1 0 55 96 1 0 55 97 1 0 M CHG 5 8 -1 12 -1 34 -1 35 -1 58 -1 M END 3D SDF for HMDB0304133 (3-hydroxyadipyl-CoA)Mrv1533005141521392D 58 60 0 0 0 0 999 V2000 6.1771 -7.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -8.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -8.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4791 -8.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4791 -9.4744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1935 -8.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1935 -7.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9080 -8.6494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6225 -8.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3370 -8.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0514 -8.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0514 -7.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7659 -8.6494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4804 -8.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1948 -8.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9093 -8.2369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.6238 -8.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3382 -8.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0527 -8.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7672 -8.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4817 -8.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1961 -8.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9106 -8.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1961 -7.4119 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 15.0527 -9.4744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6238 -9.4744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0501 -7.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 -8.2369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6212 -7.8244 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0337 -7.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9067 -7.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 -7.8244 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 -7.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4778 -8.2369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 -7.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 -8.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0374 -9.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5757 -9.6094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 -10.4164 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4028 -10.2449 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2111 -10.5879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2326 -11.2234 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8444 -9.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1799 -9.9826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 -8.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 -7.9013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0774 -8.4282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 -7.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2968 -7.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8489 -7.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6558 -7.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5939 -6.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7870 -6.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2349 -6.9291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3831 -8.7057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6294 -9.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6047 -8.5389 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2087 -8.5389 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 19 25 1 0 0 0 0 17 26 2 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 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 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 37 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 36 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 48 54 1 0 0 0 0 49 55 1 0 0 0 0 55 56 2 0 0 0 0 47 56 1 0 0 0 0 32 57 1 0 0 0 0 29 58 1 0 0 0 0 M CHG 5 24 -1 40 -1 42 -1 57 -1 58 -1 M END > <DATABASE_ID> HMDB0304133 > <DATABASE_NAME> hmdb > <SMILES> CC(C)(COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCC([O-])=O > <INCHI_IDENTIFIER> InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5 > <INCHI_KEY> OTEACGAEDCIMBS-UHFFFAOYSA-I > <FORMULA> C27H39N7O20P3S > <MOLECULAR_WEIGHT> 906.62 > <EXACT_MASS> 906.121086751 > <JCHEM_ACCEPTOR_COUNT> 20 > <JCHEM_ATOM_COUNT> 97 > <JCHEM_AVERAGE_POLARIZABILITY> 80.0045236202449 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> -5 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 6-({2-[3-(4-{[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}-2-hydroxy-3,3-dimethylbutanamido)propanamido]ethyl}sulfanyl)-4-hydroxy-6-oxohexanoate > <ALOGPS_LOGP> -0.46 > <JCHEM_LOGP> -6.441726098595407 > <ALOGPS_LOGS> -2.37 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -5 > <JCHEM_PKA> 1.901044581545242 > <JCHEM_PKA_STRONGEST_ACIDIC> 0.8205143885295345 > <JCHEM_PKA_STRONGEST_BASIC> 4.997962566083324 > <JCHEM_POLAR_SURFACE_AREA> 435.30999999999995 > <JCHEM_REFRACTIVITY> 200.16910000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 25 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.25e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 6-{[2-(3-{4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphinato)oxy]-2-hydroxy-3,3-dimethylbutanamido}propanamido)ethyl]sulfanyl}-4-hydroxy-6-oxohexanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0304133 (3-hydroxyadipyl-CoA)HMDB0304133 RDKit 3D 3-hydroxyadipyl-CoA 97 99 0 0 0 0 0 0 0 0999 V2000 -0.2840 1.0817 -2.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 0.2110 -1.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6607 -1.1076 -2.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5739 0.0313 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -0.5729 -0.8922 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7224 -0.7412 0.4748 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.9375 -1.6283 0.2161 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7791 -1.5345 1.6619 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.2967 0.7240 1.0825 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3377 0.4244 2.3471 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.8664 1.1347 3.5978 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3601 -1.2304 2.6725 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.9206 0.9186 2.0392 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4540 0.3618 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8683 0.9009 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4135 0.3439 -0.3948 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7832 0.3517 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5666 -0.3123 -1.1216 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2869 -1.3378 -1.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3419 -1.6347 -2.7030 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3397 -0.7972 -2.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6227 -0.6641 -2.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1309 -1.5135 -3.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.4188 0.2960 -2.3985 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.9453 1.1142 -1.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6926 0.9755 -0.9535 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8486 0.0328 -1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8297 -0.2947 1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6008 -1.6601 1.1724 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7072 0.4564 1.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2686 1.4666 2.6449 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0119 1.3666 4.2990 P 0 0 0 0 0 5 0 0 0 0 0 0 -7.5961 0.9711 4.6454 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0296 0.1580 4.9063 O 0 0 0 0 0 1 0 0 0 0 0 0 -9.4602 2.8127 5.0527 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5958 0.9292 -1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 2.1974 -0.8641 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2549 0.2592 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2306 0.8171 0.9698 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9285 -0.9795 -0.2422 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5569 -1.5948 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6604 -0.7626 1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7284 -0.5190 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5787 -1.0104 -0.6499 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8723 0.2307 0.8634 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9655 0.5065 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5949 -0.7722 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9533 -0.5845 -1.6650 S 0 0 0 0 0 0 0 0 0 0 0 0 11.4108 0.1276 -0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3722 0.2702 -1.7295 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5897 0.5680 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0314 0.9622 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4362 1.9793 -0.1486 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9054 -0.2413 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3691 0.0990 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1596 -1.1437 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6057 -2.2297 0.4543 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5222 -1.0899 0.8853 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.5914 2.0699 -2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 0.5759 -3.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5029 1.2470 -3.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 -1.9422 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5825 -1.0762 -3.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1723 -1.3595 -3.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8276 1.0115 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 -0.6055 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4423 -0.7460 0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8466 0.6687 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8020 1.9776 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0721 1.4192 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3032 -1.8305 -1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9468 -1.2263 -4.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7083 -2.4533 -4.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5666 1.8832 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7957 -0.1423 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7148 -1.9055 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1768 -0.2554 2.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2696 1.1245 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9582 2.6828 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9845 -1.4687 -1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7421 -1.7852 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9973 -2.5677 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2670 0.1857 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 -1.3803 2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.6146 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5178 1.0186 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6746 1.1944 0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9957 -1.3094 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8212 -1.4654 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3032 -0.2211 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9794 1.4827 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0770 1.3837 1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7039 2.6721 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6353 -0.9940 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8789 -0.7658 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6413 0.8510 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4997 0.6087 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 17 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 32 35 1 0 2 36 1 0 36 37 1 0 36 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 55 56 1 0 56 57 2 0 56 58 1 0 30 15 1 0 27 18 1 0 27 21 1 0 1 59 1 0 1 60 1 0 1 61 1 0 3 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 14 67 1 0 14 68 1 0 15 69 1 0 17 70 1 0 19 71 1 0 23 72 1 0 23 73 1 0 25 74 1 0 28 75 1 0 29 76 1 0 30 77 1 0 36 78 1 0 37 79 1 0 40 80 1 0 41 81 1 0 41 82 1 0 42 83 1 0 42 84 1 0 45 85 1 0 46 86 1 0 46 87 1 0 47 88 1 0 47 89 1 0 51 90 1 0 51 91 1 0 52 92 1 0 53 93 1 0 54 94 1 0 54 95 1 0 55 96 1 0 55 97 1 0 M CHG 5 8 -1 12 -1 34 -1 35 -1 58 -1 M END PDB for HMDB0304133 (3-hydroxyadipyl-CoA)HEADER PROTEIN 14-MAY-15 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 14-MAY-15 0 HETATM 1 C UNK 0 11.531 -14.042 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 10.761 -15.376 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.991 -16.709 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 12.094 -16.146 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 12.094 -17.686 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 13.428 -15.376 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 13.428 -13.836 0.000 0.00 0.00 O+0 HETATM 8 N UNK 0 14.762 -16.146 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 16.095 -15.376 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 17.429 -16.146 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 18.763 -15.376 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 18.763 -13.836 0.000 0.00 0.00 O+0 HETATM 13 N UNK 0 20.096 -16.146 0.000 0.00 0.00 N+0 HETATM 14 C UNK 0 21.430 -15.376 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 22.764 -16.146 0.000 0.00 0.00 C+0 HETATM 16 S UNK 0 24.097 -15.376 0.000 0.00 0.00 S+0 HETATM 17 C UNK 0 25.431 -16.146 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 26.765 -15.376 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 28.098 -16.146 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 29.432 -15.376 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 30.766 -16.146 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 32.099 -15.376 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 33.433 -16.146 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 32.099 -13.836 0.000 0.00 0.00 O-1 HETATM 25 O UNK 0 28.098 -17.686 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 25.431 -17.686 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 9.427 -14.606 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 8.093 -15.376 0.000 0.00 0.00 O+0 HETATM 29 P UNK 0 6.760 -14.606 0.000 0.00 0.00 P+0 HETATM 30 O UNK 0 7.530 -13.272 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 5.426 -13.836 0.000 0.00 0.00 O+0 HETATM 32 P UNK 0 4.092 -14.606 0.000 0.00 0.00 P+0 HETATM 33 O UNK 0 3.322 -13.272 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 2.759 -15.376 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 1.425 -14.606 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 0.091 -15.376 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.070 -16.907 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 1.075 -17.938 0.000 0.00 0.00 O+0 HETATM 39 P UNK 0 0.754 -19.444 0.000 0.00 0.00 P+0 HETATM 40 O UNK 0 -0.752 -19.124 0.000 0.00 0.00 O-1 HETATM 41 O UNK 0 2.261 -19.764 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 0.434 -20.950 0.000 0.00 0.00 O-1 HETATM 43 C UNK 0 -1.576 -17.227 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -2.203 -18.634 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -2.346 -15.894 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -1.316 -14.749 0.000 0.00 0.00 O+0 HETATM 47 N UNK 0 -3.878 -15.733 0.000 0.00 0.00 N+0 HETATM 48 C UNK 0 -4.648 -14.399 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.154 -14.719 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.185 -13.575 0.000 0.00 0.00 C+0 HETATM 51 N UNK 0 -8.691 -13.895 0.000 0.00 0.00 N+0 HETATM 52 N UNK 0 -6.709 -12.110 0.000 0.00 0.00 N+0 HETATM 53 C UNK 0 -5.202 -11.790 0.000 0.00 0.00 C+0 HETATM 54 N UNK 0 -4.172 -12.934 0.000 0.00 0.00 N+0 HETATM 55 N UNK 0 -6.315 -16.251 0.000 0.00 0.00 N+0 HETATM 56 C UNK 0 -4.908 -16.877 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 4.862 -15.939 0.000 0.00 0.00 O-1 HETATM 58 O UNK 0 5.990 -15.939 0.000 0.00 0.00 O-1 CONECT 1 2 CONECT 2 1 3 4 27 CONECT 3 2 CONECT 4 2 5 6 CONECT 5 4 CONECT 6 4 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 26 CONECT 18 17 19 CONECT 19 18 20 25 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 CONECT 25 19 CONECT 26 17 CONECT 27 2 28 CONECT 28 27 29 CONECT 29 28 30 31 58 CONECT 30 29 CONECT 31 29 32 CONECT 32 31 33 34 57 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 36 CONECT 36 35 37 46 CONECT 37 36 38 43 CONECT 38 37 39 CONECT 39 38 40 41 42 CONECT 40 39 CONECT 41 39 CONECT 42 39 CONECT 43 37 44 45 CONECT 44 43 CONECT 45 43 46 47 CONECT 46 45 36 CONECT 47 45 48 56 CONECT 48 47 49 54 CONECT 49 48 50 55 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 54 CONECT 54 53 48 CONECT 55 49 56 CONECT 56 55 47 CONECT 57 32 CONECT 58 29 MASTER 0 0 0 0 0 0 0 0 58 0 120 0 END 3D PDB for HMDB0304133 (3-hydroxyadipyl-CoA)COMPND HMDB0304133 HETATM 1 C1 UNL 1 -0.284 1.082 -2.837 1.00 0.00 C HETATM 2 C2 UNL 1 0.330 0.211 -1.742 1.00 0.00 C HETATM 3 C3 UNL 1 0.661 -1.108 -2.411 1.00 0.00 C HETATM 4 C4 UNL 1 -0.574 0.031 -0.560 1.00 0.00 C HETATM 5 O1 UNL 1 -1.779 -0.573 -0.892 1.00 0.00 O HETATM 6 P1 UNL 1 -2.722 -0.741 0.475 1.00 0.00 P HETATM 7 O2 UNL 1 -3.938 -1.628 0.216 1.00 0.00 O HETATM 8 O3 UNL 1 -1.779 -1.535 1.662 1.00 0.00 O1- HETATM 9 O4 UNL 1 -3.297 0.724 1.082 1.00 0.00 O HETATM 10 P2 UNL 1 -4.338 0.424 2.347 1.00 0.00 P HETATM 11 O5 UNL 1 -3.866 1.135 3.598 1.00 0.00 O HETATM 12 O6 UNL 1 -4.360 -1.230 2.673 1.00 0.00 O1- HETATM 13 O7 UNL 1 -5.921 0.919 2.039 1.00 0.00 O HETATM 14 C5 UNL 1 -6.454 0.362 0.894 1.00 0.00 C HETATM 15 C6 UNL 1 -7.868 0.901 0.759 1.00 0.00 C HETATM 16 O8 UNL 1 -8.414 0.344 -0.395 1.00 0.00 O HETATM 17 C7 UNL 1 -9.783 0.352 -0.140 1.00 0.00 C HETATM 18 N1 UNL 1 -10.567 -0.312 -1.122 1.00 0.00 N HETATM 19 C8 UNL 1 -10.287 -1.338 -1.928 1.00 0.00 C HETATM 20 N2 UNL 1 -11.342 -1.635 -2.703 1.00 0.00 N HETATM 21 C9 UNL 1 -12.340 -0.797 -2.410 1.00 0.00 C HETATM 22 C10 UNL 1 -13.623 -0.664 -2.899 1.00 0.00 C HETATM 23 N3 UNL 1 -14.131 -1.513 -3.920 1.00 0.00 N HETATM 24 N4 UNL 1 -14.419 0.296 -2.399 1.00 0.00 N HETATM 25 C11 UNL 1 -13.945 1.114 -1.423 1.00 0.00 C HETATM 26 N5 UNL 1 -12.693 0.976 -0.954 1.00 0.00 N HETATM 27 C12 UNL 1 -11.849 0.033 -1.416 1.00 0.00 C HETATM 28 C13 UNL 1 -9.830 -0.295 1.228 1.00 0.00 C HETATM 29 O9 UNL 1 -9.601 -1.660 1.172 1.00 0.00 O HETATM 30 C14 UNL 1 -8.707 0.456 1.919 1.00 0.00 C HETATM 31 O10 UNL 1 -9.269 1.467 2.645 1.00 0.00 O HETATM 32 P3 UNL 1 -9.012 1.367 4.299 1.00 0.00 P HETATM 33 O11 UNL 1 -7.596 0.971 4.645 1.00 0.00 O HETATM 34 O12 UNL 1 -10.030 0.158 4.906 1.00 0.00 O1- HETATM 35 O13 UNL 1 -9.460 2.813 5.053 1.00 0.00 O1- HETATM 36 C15 UNL 1 1.596 0.929 -1.313 1.00 0.00 C HETATM 37 O14 UNL 1 1.149 2.197 -0.864 1.00 0.00 O HETATM 38 C16 UNL 1 2.255 0.259 -0.172 1.00 0.00 C HETATM 39 O15 UNL 1 2.231 0.817 0.970 1.00 0.00 O HETATM 40 N6 UNL 1 2.929 -0.979 -0.242 1.00 0.00 N HETATM 41 C17 UNL 1 3.557 -1.595 0.902 1.00 0.00 C HETATM 42 C18 UNL 1 4.660 -0.763 1.508 1.00 0.00 C HETATM 43 C19 UNL 1 5.728 -0.519 0.520 1.00 0.00 C HETATM 44 O16 UNL 1 5.579 -1.010 -0.650 1.00 0.00 O HETATM 45 N7 UNL 1 6.872 0.231 0.863 1.00 0.00 N HETATM 46 C20 UNL 1 7.965 0.507 -0.057 1.00 0.00 C HETATM 47 C21 UNL 1 8.595 -0.772 -0.522 1.00 0.00 C HETATM 48 S1 UNL 1 9.953 -0.584 -1.665 1.00 0.00 S HETATM 49 C22 UNL 1 11.411 0.128 -0.974 1.00 0.00 C HETATM 50 O17 UNL 1 12.372 0.270 -1.729 1.00 0.00 O HETATM 51 C23 UNL 1 11.590 0.568 0.426 1.00 0.00 C HETATM 52 C24 UNL 1 13.031 0.962 0.686 1.00 0.00 C HETATM 53 O18 UNL 1 13.436 1.979 -0.149 1.00 0.00 O HETATM 54 C25 UNL 1 13.905 -0.241 0.581 1.00 0.00 C HETATM 55 C26 UNL 1 15.369 0.099 0.832 1.00 0.00 C HETATM 56 C27 UNL 1 16.160 -1.144 0.711 1.00 0.00 C HETATM 57 O19 UNL 1 15.606 -2.230 0.454 1.00 0.00 O HETATM 58 O20 UNL 1 17.522 -1.090 0.885 1.00 0.00 O1- HETATM 59 H1 UNL 1 -0.591 2.070 -2.430 1.00 0.00 H HETATM 60 H2 UNL 1 -1.167 0.576 -3.296 1.00 0.00 H HETATM 61 H3 UNL 1 0.503 1.247 -3.594 1.00 0.00 H HETATM 62 H4 UNL 1 0.737 -1.942 -1.696 1.00 0.00 H HETATM 63 H5 UNL 1 1.583 -1.076 -3.006 1.00 0.00 H HETATM 64 H6 UNL 1 -0.172 -1.360 -3.145 1.00 0.00 H HETATM 65 H7 UNL 1 -0.828 1.011 -0.110 1.00 0.00 H HETATM 66 H8 UNL 1 -0.054 -0.606 0.177 1.00 0.00 H HETATM 67 H9 UNL 1 -6.442 -0.746 0.920 1.00 0.00 H HETATM 68 H10 UNL 1 -5.847 0.669 0.017 1.00 0.00 H HETATM 69 H11 UNL 1 -7.802 1.978 0.618 1.00 0.00 H HETATM 70 H12 UNL 1 -10.072 1.419 0.011 1.00 0.00 H HETATM 71 H13 UNL 1 -9.303 -1.831 -1.912 1.00 0.00 H HETATM 72 H14 UNL 1 -14.947 -1.226 -4.498 1.00 0.00 H HETATM 73 H15 UNL 1 -13.708 -2.453 -4.128 1.00 0.00 H HETATM 74 H16 UNL 1 -14.567 1.883 -1.014 1.00 0.00 H HETATM 75 H17 UNL 1 -10.796 -0.142 1.742 1.00 0.00 H HETATM 76 H18 UNL 1 -8.715 -1.906 0.816 1.00 0.00 H HETATM 77 H19 UNL 1 -8.177 -0.255 2.587 1.00 0.00 H HETATM 78 H20 UNL 1 2.270 1.125 -2.165 1.00 0.00 H HETATM 79 H21 UNL 1 1.958 2.683 -0.589 1.00 0.00 H HETATM 80 H22 UNL 1 2.984 -1.469 -1.155 1.00 0.00 H HETATM 81 H23 UNL 1 2.742 -1.785 1.645 1.00 0.00 H HETATM 82 H24 UNL 1 3.997 -2.568 0.605 1.00 0.00 H HETATM 83 H25 UNL 1 4.267 0.186 1.862 1.00 0.00 H HETATM 84 H26 UNL 1 5.090 -1.380 2.348 1.00 0.00 H HETATM 85 H27 UNL 1 6.941 0.615 1.846 1.00 0.00 H HETATM 86 H28 UNL 1 7.518 1.019 -0.963 1.00 0.00 H HETATM 87 H29 UNL 1 8.675 1.194 0.424 1.00 0.00 H HETATM 88 H30 UNL 1 8.996 -1.309 0.386 1.00 0.00 H HETATM 89 H31 UNL 1 7.821 -1.465 -0.951 1.00 0.00 H HETATM 90 H32 UNL 1 11.303 -0.221 1.163 1.00 0.00 H HETATM 91 H33 UNL 1 10.979 1.483 0.615 1.00 0.00 H HETATM 92 H34 UNL 1 13.077 1.384 1.738 1.00 0.00 H HETATM 93 H35 UNL 1 12.704 2.672 -0.181 1.00 0.00 H HETATM 94 H36 UNL 1 13.635 -0.994 1.381 1.00 0.00 H HETATM 95 H37 UNL 1 13.879 -0.766 -0.384 1.00 0.00 H HETATM 96 H38 UNL 1 15.641 0.851 0.041 1.00 0.00 H HETATM 97 H39 UNL 1 15.500 0.609 1.814 1.00 0.00 H CONECT 1 2 59 60 61 CONECT 2 3 4 36 CONECT 3 62 63 64 CONECT 4 5 65 66 CONECT 5 6 CONECT 6 7 7 8 9 CONECT 9 10 CONECT 10 11 11 12 13 CONECT 13 14 CONECT 14 15 67 68 CONECT 15 16 30 69 CONECT 16 17 CONECT 17 18 28 70 CONECT 18 19 27 CONECT 19 20 20 71 CONECT 20 21 CONECT 21 22 22 27 CONECT 22 23 24 CONECT 23 72 73 CONECT 24 25 25 CONECT 25 26 74 CONECT 26 27 27 CONECT 28 29 30 75 CONECT 29 76 CONECT 30 31 77 CONECT 31 32 CONECT 32 33 33 34 35 CONECT 36 37 38 78 CONECT 37 79 CONECT 38 39 39 40 CONECT 40 41 80 CONECT 41 42 81 82 CONECT 42 43 83 84 CONECT 43 44 44 45 CONECT 45 46 85 CONECT 46 47 86 87 CONECT 47 48 88 89 CONECT 48 49 CONECT 49 50 50 51 CONECT 51 52 90 91 CONECT 52 53 54 92 CONECT 53 93 CONECT 54 55 94 95 CONECT 55 56 96 97 CONECT 56 57 57 58 END SMILES for HMDB0304133 (3-hydroxyadipyl-CoA)CC(C)(COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCC([O-])=O INCHI for HMDB0304133 (3-hydroxyadipyl-CoA)InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5 3D Structure for HMDB0304133 (3-hydroxyadipyl-CoA) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C27H39N7O20P3S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 906.62 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 906.121086751 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 6-({2-[3-(4-{[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}-2-hydroxy-3,3-dimethylbutanamido)propanamido]ethyl}sulfanyl)-4-hydroxy-6-oxohexanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 6-{[2-(3-{4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphinato)oxy]-2-hydroxy-3,3-dimethylbutanamido}propanamido)ethyl]sulfanyl}-4-hydroxy-6-oxohexanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)(COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCC([O-])=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OTEACGAEDCIMBS-UHFFFAOYSA-I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Fatty Acyls | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Fatty acyl thioesters | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Acyl CoAs | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors |
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Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | FDB030430 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Not Available |