Showing metabocard for 3-Hydroxyeicosanoyl-CoA (HMDB0060191)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2013-05-09 21:03:40 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 03:17:40 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0060191 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3-Hydroxyeicosanoyl-CoA | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3-Hydroxyeicosanoyl-CoA belongs to the class of organic compounds known as long-chain (3r)-3-hydroxyacyl coas. These are organic compounds containing a (R)-3-hydroxyl acylated coenzyme A derivative, to which the acyl chain carries between 13 and 21 carbon atoms. 3-Hydroxyeicosanoyl-CoA is a strong basic compound (based on its pKa). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0060191 (3-Hydroxyeicosanoyl-CoA)Mrv0541 05091314032D 70 72 0 0 0 0 999 V2000 1.7182 26.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2628 27.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6128 27.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4326 27.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1471 26.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8616 27.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5760 26.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2905 27.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0050 26.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7195 27.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4339 26.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1484 27.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8629 26.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5773 27.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2918 26.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0063 27.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7208 26.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4352 27.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1497 26.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5799 27.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2944 26.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4365 26.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7221 27.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5786 26.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5812 32.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4378 28.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7526 34.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1120 35.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8642 27.0400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.2957 32.8150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.8655 26.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2931 27.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4177 35.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6014 33.0925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.0494 32.4794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.4378 27.0400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.1714 35.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3314 34.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7234 26.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1889 33.8070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.4378 27.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2576 36.7087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1510 27.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0089 27.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8388 35.4033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9989 34.2473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6640 35.8882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5245 34.5607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8642 27.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8655 25.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2931 27.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4219 33.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1523 26.6275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7234 25.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0558 31.7335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1598 30.5073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9947 30.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2793 30.4505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4543 31.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9773 29.9275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3273 29.9275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5812 31.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1523 29.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3819 33.6355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2209 31.6724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1523 30.7525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6078 31.1204 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.8668 31.1650 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.1523 29.9275 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.0076 26.6275 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 21 20 1 0 0 0 0 23 22 1 0 0 0 0 29 19 1 0 0 0 0 29 24 1 0 0 0 0 30 25 1 1 0 0 0 31 20 1 0 0 0 0 32 24 1 0 0 0 0 35 30 1 0 0 0 0 35 34 1 0 0 0 0 37 33 2 0 0 0 0 38 33 1 0 0 0 0 39 36 1 0 0 0 0 40 34 1 0 0 0 0 41 2 1 0 0 0 0 41 3 1 0 0 0 0 41 26 1 0 0 0 0 41 36 1 0 0 0 0 42 37 1 0 0 0 0 43 22 1 4 0 0 0 43 31 2 0 0 0 0 44 21 1 4 0 0 0 44 39 2 0 0 0 0 45 27 2 0 0 0 0 45 37 1 0 0 0 0 46 27 1 0 0 0 0 46 38 2 0 0 0 0 47 28 2 0 0 0 0 47 33 1 0 0 0 0 48 28 1 0 0 0 0 48 38 1 0 0 0 0 40 48 1 1 0 0 0 29 49 1 1 0 0 0 50 31 1 0 0 0 0 51 32 2 0 0 0 0 34 52 1 6 0 0 0 36 53 1 1 0 0 0 54 39 1 0 0 0 0 62 25 1 0 0 0 0 63 26 1 0 0 0 0 64 30 1 0 0 0 0 64 40 1 0 0 0 0 35 65 1 6 0 0 0 67 55 1 0 0 0 0 67 56 1 0 0 0 0 67 57 2 0 0 0 0 67 65 1 0 0 0 0 68 58 1 0 0 0 0 68 59 2 0 0 0 0 68 62 1 0 0 0 0 68 66 1 0 0 0 0 69 60 1 0 0 0 0 69 61 2 0 0 0 0 69 63 1 0 0 0 0 69 66 1 0 0 0 0 70 23 1 0 0 0 0 70 32 1 0 0 0 0 M END 3D MOL for HMDB0060191 (3-Hydroxyeicosanoyl-CoA)HMDB0060191 RDKit 3D 3-Hydroxyeicosanoyl-CoA 144146 0 0 0 0 0 0 0 0999 V2000 20.3862 1.8946 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3491 1.5023 1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4989 0.3881 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4280 -0.0647 1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6241 -1.1506 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5372 -1.6455 1.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7000 -2.7251 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9945 -2.2772 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0584 -1.1170 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4231 -0.7548 -1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4767 0.4088 -1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3390 0.1572 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4729 -0.9961 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3200 -1.1929 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4814 0.0664 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8761 0.4564 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1267 1.7270 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0035 1.6605 0.2694 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3741 2.9324 0.3483 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9075 0.7216 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4271 1.2479 -1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 0.8065 -2.6194 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 2.4597 -1.7602 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 2.6039 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0754 1.5099 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5858 0.1951 -0.1964 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 -0.8569 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4072 -2.1008 -0.2655 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 -0.6565 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4927 -1.4381 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8693 -1.0854 -0.1242 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 0.0458 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5625 0.9095 0.9669 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7141 0.4434 -0.2164 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4501 0.7799 0.9356 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4399 -0.5236 -1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7938 0.1648 -1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7128 -0.7326 -2.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8008 -1.8308 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6217 -1.4832 0.6919 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1772 -2.7887 1.5725 P 0 0 0 0 0 5 0 0 0 0 0 0 -6.9949 -3.4210 2.2598 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2909 -2.3160 2.7619 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9109 -3.9492 0.6179 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3731 -3.4596 -0.0533 P 0 0 0 0 0 5 0 0 0 0 0 0 -11.4918 -4.0644 0.7947 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4637 -4.1082 -1.6302 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5286 -1.7763 -0.1459 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8386 -1.4189 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0334 0.0710 -0.5192 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.3401 0.3838 -0.7943 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9693 0.9345 0.2798 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.3264 0.4608 0.4070 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.7707 -0.6194 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1250 -0.7057 0.9168 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.5372 0.3339 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.7878 0.7191 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.9770 -0.0241 0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.8792 1.8338 -0.9941 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.7746 2.5553 -1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5579 2.1685 -0.8852 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.3987 1.0602 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1173 0.5487 1.4658 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.2761 1.4326 2.5327 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7209 0.7013 0.8370 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.5029 2.0432 0.6080 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0786 2.6436 1.2395 P 0 0 0 0 0 5 0 0 0 0 0 0 -9.2993 1.6269 2.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1273 3.1983 -0.0586 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4310 4.0121 2.1957 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1029 1.0315 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9144 2.8096 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8628 2.0574 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8029 1.0956 2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7097 2.3580 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1692 -0.4707 0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0018 0.7255 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8992 -0.4215 2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7314 0.7953 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3035 -2.0020 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2439 -0.7947 -0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9084 -0.8344 2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0413 -2.1122 2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3529 -3.5660 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9058 -2.9806 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7395 -2.0346 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4022 -3.1313 -0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3001 -1.4241 0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5752 -0.2354 0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9744 -1.6419 -1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2489 -0.4010 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1041 1.2723 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0745 0.6225 -2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7919 -0.0624 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7624 1.0980 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1491 -0.8098 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0795 -1.9189 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7672 -2.0855 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7495 -1.3526 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6233 -0.1905 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0373 0.8535 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6278 0.5455 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1734 -0.3378 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8097 2.5705 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 1.9819 -1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2930 1.3437 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9338 3.0496 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3472 -0.2633 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 0.7528 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6912 2.5006 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6168 3.6090 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7058 1.7388 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 1.5668 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 -2.7528 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8737 0.4203 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8355 -1.0340 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3153 -2.4934 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 -1.0867 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4637 1.8792 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6097 1.4008 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8767 0.8214 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4227 0.0277 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6251 1.2328 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2217 -0.3655 -2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1116 -1.6766 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0065 0.1167 -2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4205 -0.7183 -3.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8778 -2.2615 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2360 -2.5576 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9232 -1.6195 3.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7537 -3.6567 -2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4786 -1.8942 0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1023 -1.8799 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3487 0.4556 -1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9360 2.0647 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1364 -1.3063 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.0887 -1.0204 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.7749 0.4024 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9394 3.4491 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2023 -0.5070 1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0385 2.0213 2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9525 0.1786 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7563 4.1002 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2954 4.4263 1.9463 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 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 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 18 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 3 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 3 32 33 1 0 32 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 36 38 1 0 36 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 41 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 45 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 2 0 55 56 1 0 56 57 2 0 57 58 1 0 57 59 1 0 59 60 2 0 60 61 1 0 61 62 2 0 52 63 1 0 63 64 1 0 63 65 1 0 65 66 1 0 66 67 1 0 67 68 2 0 67 69 1 0 67 70 1 0 65 50 1 0 62 53 1 0 62 56 1 0 1 71 1 0 1 72 1 0 1 73 1 0 2 74 1 0 2 75 1 0 3 76 1 0 3 77 1 0 4 78 1 0 4 79 1 0 5 80 1 0 5 81 1 0 6 82 1 0 6 83 1 0 7 84 1 0 7 85 1 0 8 86 1 0 8 87 1 0 9 88 1 0 9 89 1 0 10 90 1 0 10 91 1 0 11 92 1 0 11 93 1 0 12 94 1 0 12 95 1 0 13 96 1 0 13 97 1 0 14 98 1 0 14 99 1 0 15100 1 0 15101 1 0 16102 1 0 16103 1 0 17104 1 0 17105 1 0 18106 1 1 19107 1 0 20108 1 0 20109 1 0 24110 1 0 24111 1 0 25112 1 0 25113 1 0 28114 1 0 29115 1 0 29116 1 0 30117 1 0 30118 1 0 33119 1 0 34120 1 6 35121 1 0 37122 1 0 37123 1 0 37124 1 0 38125 1 0 38126 1 0 38127 1 0 39128 1 0 39129 1 0 43130 1 0 47131 1 0 49132 1 0 49133 1 0 50134 1 6 52135 1 6 54136 1 0 58137 1 0 58138 1 0 60139 1 0 63140 1 1 64141 1 0 65142 1 1 69143 1 0 70144 1 0 M END 3D SDF for HMDB0060191 (3-Hydroxyeicosanoyl-CoA)Mrv0541 05091314032D 70 72 0 0 0 0 999 V2000 1.7182 26.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2628 27.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6128 27.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4326 27.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1471 26.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8616 27.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5760 26.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2905 27.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0050 26.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7195 27.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4339 26.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1484 27.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8629 26.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5773 27.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2918 26.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0063 27.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7208 26.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4352 27.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1497 26.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5799 27.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2944 26.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4365 26.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7221 27.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5786 26.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5812 32.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4378 28.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7526 34.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1120 35.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8642 27.0400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.2957 32.8150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.8655 26.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2931 27.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4177 35.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6014 33.0925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.0494 32.4794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.4378 27.0400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.1714 35.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3314 34.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7234 26.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1889 33.8070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.4378 27.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2576 36.7087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1510 27.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0089 27.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8388 35.4033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9989 34.2473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6640 35.8882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5245 34.5607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8642 27.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8655 25.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2931 27.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4219 33.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1523 26.6275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7234 25.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0558 31.7335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1598 30.5073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9947 30.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2793 30.4505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4543 31.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9773 29.9275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3273 29.9275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5812 31.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1523 29.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3819 33.6355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2209 31.6724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1523 30.7525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6078 31.1204 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.8668 31.1650 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.1523 29.9275 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.0076 26.6275 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 21 20 1 0 0 0 0 23 22 1 0 0 0 0 29 19 1 0 0 0 0 29 24 1 0 0 0 0 30 25 1 1 0 0 0 31 20 1 0 0 0 0 32 24 1 0 0 0 0 35 30 1 0 0 0 0 35 34 1 0 0 0 0 37 33 2 0 0 0 0 38 33 1 0 0 0 0 39 36 1 0 0 0 0 40 34 1 0 0 0 0 41 2 1 0 0 0 0 41 3 1 0 0 0 0 41 26 1 0 0 0 0 41 36 1 0 0 0 0 42 37 1 0 0 0 0 43 22 1 4 0 0 0 43 31 2 0 0 0 0 44 21 1 4 0 0 0 44 39 2 0 0 0 0 45 27 2 0 0 0 0 45 37 1 0 0 0 0 46 27 1 0 0 0 0 46 38 2 0 0 0 0 47 28 2 0 0 0 0 47 33 1 0 0 0 0 48 28 1 0 0 0 0 48 38 1 0 0 0 0 40 48 1 1 0 0 0 29 49 1 1 0 0 0 50 31 1 0 0 0 0 51 32 2 0 0 0 0 34 52 1 6 0 0 0 36 53 1 1 0 0 0 54 39 1 0 0 0 0 62 25 1 0 0 0 0 63 26 1 0 0 0 0 64 30 1 0 0 0 0 64 40 1 0 0 0 0 35 65 1 6 0 0 0 67 55 1 0 0 0 0 67 56 1 0 0 0 0 67 57 2 0 0 0 0 67 65 1 0 0 0 0 68 58 1 0 0 0 0 68 59 2 0 0 0 0 68 62 1 0 0 0 0 68 66 1 0 0 0 0 69 60 1 0 0 0 0 69 61 2 0 0 0 0 69 63 1 0 0 0 0 69 66 1 0 0 0 0 70 23 1 0 0 0 0 70 32 1 0 0 0 0 M END > <DATABASE_ID> HMDB0060191 > <DATABASE_NAME> hmdb > <SMILES> CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 > <INCHI_IDENTIFIER> InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t29-,30-,34-,35-,36+,40-/m1/s1 > <INCHI_KEY> KNSVYMFEJLUJST-AFMYZWIISA-N > <FORMULA> C41H74N7O18P3S > <MOLECULAR_WEIGHT> 1078.049 > <EXACT_MASS> 1077.402388825 > <JCHEM_ACCEPTOR_COUNT> 20 > <JCHEM_AVERAGE_POLARIZABILITY> 111.88363129273014 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 10 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3R)-3-hydroxyicosanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid > <ALOGPS_LOGP> 3.02 > <JCHEM_LOGP> 2.7418312646226006 > <ALOGPS_LOGS> -3.44 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 1.9033641273937456 > <JCHEM_PKA_STRONGEST_ACIDIC> 0.8207265453758379 > <JCHEM_PKA_STRONGEST_BASIC> 4.793132634759304 > <JCHEM_POLAR_SURFACE_AREA> 390.8400000000001 > <JCHEM_REFRACTIVITY> 257.6108000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 38 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.92e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(3R)-3-hydroxyicosanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0060191 (3-Hydroxyeicosanoyl-CoA)HMDB0060191 RDKit 3D 3-Hydroxyeicosanoyl-CoA 144146 0 0 0 0 0 0 0 0999 V2000 20.3862 1.8946 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3491 1.5023 1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4989 0.3881 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4280 -0.0647 1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6241 -1.1506 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5372 -1.6455 1.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7000 -2.7251 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9945 -2.2772 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0584 -1.1170 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4231 -0.7548 -1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4767 0.4088 -1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3390 0.1572 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4729 -0.9961 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3200 -1.1929 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4814 0.0664 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8761 0.4564 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1267 1.7270 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0035 1.6605 0.2694 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3741 2.9324 0.3483 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9075 0.7216 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4271 1.2479 -1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 0.8065 -2.6194 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 2.4597 -1.7602 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 2.6039 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0754 1.5099 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5858 0.1951 -0.1964 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 -0.8569 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4072 -2.1008 -0.2655 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 -0.6565 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4927 -1.4381 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8693 -1.0854 -0.1242 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 0.0458 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5625 0.9095 0.9669 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7141 0.4434 -0.2164 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4501 0.7799 0.9356 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4399 -0.5236 -1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7938 0.1648 -1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7128 -0.7326 -2.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8008 -1.8308 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6217 -1.4832 0.6919 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1772 -2.7887 1.5725 P 0 0 0 0 0 5 0 0 0 0 0 0 -6.9949 -3.4210 2.2598 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2909 -2.3160 2.7619 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9109 -3.9492 0.6179 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3731 -3.4596 -0.0533 P 0 0 0 0 0 5 0 0 0 0 0 0 -11.4918 -4.0644 0.7947 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4637 -4.1082 -1.6302 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5286 -1.7763 -0.1459 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8386 -1.4189 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0334 0.0710 -0.5192 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.3401 0.3838 -0.7943 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9693 0.9345 0.2798 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.3264 0.4608 0.4070 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.7707 -0.6194 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1250 -0.7057 0.9168 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.5372 0.3339 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.7878 0.7191 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.9770 -0.0241 0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.8792 1.8338 -0.9941 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.7746 2.5553 -1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5579 2.1685 -0.8852 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.3987 1.0602 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1173 0.5487 1.4658 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.2761 1.4326 2.5327 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7209 0.7013 0.8370 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.5029 2.0432 0.6080 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0786 2.6436 1.2395 P 0 0 0 0 0 5 0 0 0 0 0 0 -9.2993 1.6269 2.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1273 3.1983 -0.0586 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4310 4.0121 2.1957 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1029 1.0315 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9144 2.8096 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8628 2.0574 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8029 1.0956 2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7097 2.3580 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1692 -0.4707 0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0018 0.7255 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8992 -0.4215 2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7314 0.7953 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3035 -2.0020 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2439 -0.7947 -0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9084 -0.8344 2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0413 -2.1122 2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3529 -3.5660 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9058 -2.9806 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7395 -2.0346 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4022 -3.1313 -0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3001 -1.4241 0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5752 -0.2354 0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9744 -1.6419 -1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2489 -0.4010 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1041 1.2723 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0745 0.6225 -2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7919 -0.0624 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7624 1.0980 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1491 -0.8098 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0795 -1.9189 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7672 -2.0855 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7495 -1.3526 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6233 -0.1905 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0373 0.8535 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6278 0.5455 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1734 -0.3378 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8097 2.5705 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 1.9819 -1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2930 1.3437 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9338 3.0496 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3472 -0.2633 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 0.7528 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6912 2.5006 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6168 3.6090 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7058 1.7388 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 1.5668 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 -2.7528 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8737 0.4203 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8355 -1.0340 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3153 -2.4934 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 -1.0867 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4637 1.8792 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6097 1.4008 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8767 0.8214 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4227 0.0277 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6251 1.2328 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2217 -0.3655 -2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1116 -1.6766 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0065 0.1167 -2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4205 -0.7183 -3.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8778 -2.2615 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2360 -2.5576 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9232 -1.6195 3.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7537 -3.6567 -2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4786 -1.8942 0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1023 -1.8799 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3487 0.4556 -1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9360 2.0647 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1364 -1.3063 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.0887 -1.0204 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.7749 0.4024 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9394 3.4491 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2023 -0.5070 1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0385 2.0213 2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9525 0.1786 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7563 4.1002 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2954 4.4263 1.9463 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 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 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 18 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 3 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 3 32 33 1 0 32 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 36 38 1 0 36 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 41 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 45 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 2 0 55 56 1 0 56 57 2 0 57 58 1 0 57 59 1 0 59 60 2 0 60 61 1 0 61 62 2 0 52 63 1 0 63 64 1 0 63 65 1 0 65 66 1 0 66 67 1 0 67 68 2 0 67 69 1 0 67 70 1 0 65 50 1 0 62 53 1 0 62 56 1 0 1 71 1 0 1 72 1 0 1 73 1 0 2 74 1 0 2 75 1 0 3 76 1 0 3 77 1 0 4 78 1 0 4 79 1 0 5 80 1 0 5 81 1 0 6 82 1 0 6 83 1 0 7 84 1 0 7 85 1 0 8 86 1 0 8 87 1 0 9 88 1 0 9 89 1 0 10 90 1 0 10 91 1 0 11 92 1 0 11 93 1 0 12 94 1 0 12 95 1 0 13 96 1 0 13 97 1 0 14 98 1 0 14 99 1 0 15100 1 0 15101 1 0 16102 1 0 16103 1 0 17104 1 0 17105 1 0 18106 1 1 19107 1 0 20108 1 0 20109 1 0 24110 1 0 24111 1 0 25112 1 0 25113 1 0 28114 1 0 29115 1 0 29116 1 0 30117 1 0 30118 1 0 33119 1 0 34120 1 6 35121 1 0 37122 1 0 37123 1 0 37124 1 0 38125 1 0 38126 1 0 38127 1 0 39128 1 0 39129 1 0 43130 1 0 47131 1 0 49132 1 0 49133 1 0 50134 1 6 52135 1 6 54136 1 0 58137 1 0 58138 1 0 60139 1 0 63140 1 1 64141 1 0 65142 1 1 69143 1 0 70144 1 0 M END PDB for HMDB0060191 (3-Hydroxyeicosanoyl-CoA)HEADER PROTEIN 09-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 09-MAY-13 0 HETATM 1 C UNK 0 3.207 49.705 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 43.424 52.015 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 40.344 52.015 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 4.541 50.475 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 5.875 49.705 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 7.208 50.475 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 8.542 49.705 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 9.876 50.475 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 11.209 49.705 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 12.543 50.475 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 13.877 49.705 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 15.210 50.475 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 16.544 49.705 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 17.878 50.475 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 19.211 49.705 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 20.545 50.475 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 21.879 49.705 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 23.212 50.475 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 24.546 49.705 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 36.549 50.475 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 37.883 49.705 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 32.548 49.705 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 31.215 50.475 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 27.213 49.705 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 45.885 60.485 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 41.884 53.555 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 53.672 64.555 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 48.742 65.847 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 25.880 50.475 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 47.219 61.255 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 35.216 49.705 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 28.547 50.475 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 51.180 66.365 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 49.656 61.773 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 48.626 60.628 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 41.884 50.475 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 52.587 66.991 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 51.019 64.833 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 40.550 49.705 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 48.886 63.106 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 41.884 52.015 0.000 0.00 0.00 C+0 HETATM 42 N UNK 0 52.748 68.523 0.000 0.00 0.00 N+0 HETATM 43 N UNK 0 33.882 50.475 0.000 0.00 0.00 N+0 HETATM 44 N UNK 0 39.217 50.475 0.000 0.00 0.00 N+0 HETATM 45 N UNK 0 53.832 66.086 0.000 0.00 0.00 N+0 HETATM 46 N UNK 0 52.265 63.928 0.000 0.00 0.00 N+0 HETATM 47 N UNK 0 49.773 66.991 0.000 0.00 0.00 N+0 HETATM 48 N UNK 0 49.512 64.513 0.000 0.00 0.00 N+0 HETATM 49 O UNK 0 25.880 52.015 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 35.216 48.165 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 28.547 52.015 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 51.188 61.612 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 43.218 49.705 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 40.550 48.165 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 46.771 59.236 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 48.832 56.947 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 46.657 57.061 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 45.321 56.841 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 43.781 59.508 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 44.758 55.865 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 41.678 55.865 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 45.885 58.945 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 43.218 54.325 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 47.380 62.786 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 48.946 59.122 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 43.218 57.405 0.000 0.00 0.00 O+0 HETATM 67 P UNK 0 47.801 58.091 0.000 0.00 0.00 P+0 HETATM 68 P UNK 0 44.551 58.175 0.000 0.00 0.00 P+0 HETATM 69 P UNK 0 43.218 55.865 0.000 0.00 0.00 P+0 HETATM 70 S UNK 0 29.881 49.705 0.000 0.00 0.00 S+0 CONECT 1 4 CONECT 2 41 CONECT 3 41 CONECT 4 1 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 29 CONECT 20 21 31 CONECT 21 20 44 CONECT 22 23 43 CONECT 23 22 70 CONECT 24 29 32 CONECT 25 30 62 CONECT 26 41 63 CONECT 27 45 46 CONECT 28 47 48 CONECT 29 19 24 49 CONECT 30 25 35 64 CONECT 31 20 43 50 CONECT 32 24 51 70 CONECT 33 37 38 47 CONECT 34 35 40 52 CONECT 35 30 34 65 CONECT 36 39 41 53 CONECT 37 33 42 45 CONECT 38 33 46 48 CONECT 39 36 44 54 CONECT 40 34 48 64 CONECT 41 2 3 26 36 CONECT 42 37 CONECT 43 22 31 CONECT 44 21 39 CONECT 45 27 37 CONECT 46 27 38 CONECT 47 28 33 CONECT 48 28 38 40 CONECT 49 29 CONECT 50 31 CONECT 51 32 CONECT 52 34 CONECT 53 36 CONECT 54 39 CONECT 55 67 CONECT 56 67 CONECT 57 67 CONECT 58 68 CONECT 59 68 CONECT 60 69 CONECT 61 69 CONECT 62 25 68 CONECT 63 26 69 CONECT 64 30 40 CONECT 65 35 67 CONECT 66 68 69 CONECT 67 55 56 57 65 CONECT 68 58 59 62 66 CONECT 69 60 61 63 66 CONECT 70 23 32 MASTER 0 0 0 0 0 0 0 0 70 0 144 0 END 3D PDB for HMDB0060191 (3-Hydroxyeicosanoyl-CoA)COMPND HMDB0060191 HETATM 1 C1 UNL 1 20.386 1.895 0.076 1.00 0.00 C HETATM 2 C2 UNL 1 19.349 1.502 1.103 1.00 0.00 C HETATM 3 C3 UNL 1 18.499 0.388 0.493 1.00 0.00 C HETATM 4 C4 UNL 1 17.428 -0.065 1.464 1.00 0.00 C HETATM 5 C5 UNL 1 16.624 -1.151 0.808 1.00 0.00 C HETATM 6 C6 UNL 1 15.537 -1.645 1.741 1.00 0.00 C HETATM 7 C7 UNL 1 14.700 -2.725 1.128 1.00 0.00 C HETATM 8 C8 UNL 1 13.994 -2.277 -0.130 1.00 0.00 C HETATM 9 C9 UNL 1 13.058 -1.117 0.101 1.00 0.00 C HETATM 10 C10 UNL 1 12.423 -0.755 -1.218 1.00 0.00 C HETATM 11 C11 UNL 1 11.477 0.409 -1.066 1.00 0.00 C HETATM 12 C12 UNL 1 10.339 0.157 -0.119 1.00 0.00 C HETATM 13 C13 UNL 1 9.473 -0.996 -0.585 1.00 0.00 C HETATM 14 C14 UNL 1 8.320 -1.193 0.394 1.00 0.00 C HETATM 15 C15 UNL 1 7.481 0.066 0.474 1.00 0.00 C HETATM 16 C16 UNL 1 6.876 0.456 -0.848 1.00 0.00 C HETATM 17 C17 UNL 1 6.127 1.727 -0.709 1.00 0.00 C HETATM 18 C18 UNL 1 5.004 1.660 0.269 1.00 0.00 C HETATM 19 O1 UNL 1 4.374 2.932 0.348 1.00 0.00 O HETATM 20 C19 UNL 1 3.907 0.722 -0.273 1.00 0.00 C HETATM 21 C20 UNL 1 3.427 1.248 -1.575 1.00 0.00 C HETATM 22 O2 UNL 1 3.944 0.806 -2.619 1.00 0.00 O HETATM 23 S1 UNL 1 2.173 2.460 -1.760 1.00 0.00 S HETATM 24 C21 UNL 1 1.107 2.604 -0.338 1.00 0.00 C HETATM 25 C22 UNL 1 0.075 1.510 -0.283 1.00 0.00 C HETATM 26 N1 UNL 1 0.586 0.195 -0.196 1.00 0.00 N HETATM 27 C23 UNL 1 -0.180 -0.857 -0.368 1.00 0.00 C HETATM 28 O3 UNL 1 0.407 -2.101 -0.265 1.00 0.00 O HETATM 29 C24 UNL 1 -1.593 -0.657 -0.658 1.00 0.00 C HETATM 30 C25 UNL 1 -2.493 -1.438 0.308 1.00 0.00 C HETATM 31 N2 UNL 1 -3.869 -1.085 -0.124 1.00 0.00 N HETATM 32 C26 UNL 1 -4.368 0.046 0.198 1.00 0.00 C HETATM 33 O4 UNL 1 -3.563 0.909 0.967 1.00 0.00 O HETATM 34 C27 UNL 1 -5.714 0.443 -0.216 1.00 0.00 C HETATM 35 O5 UNL 1 -6.450 0.780 0.936 1.00 0.00 O HETATM 36 C28 UNL 1 -6.440 -0.524 -1.074 1.00 0.00 C HETATM 37 C29 UNL 1 -7.794 0.165 -1.416 1.00 0.00 C HETATM 38 C30 UNL 1 -5.713 -0.733 -2.365 1.00 0.00 C HETATM 39 C31 UNL 1 -6.801 -1.831 -0.380 1.00 0.00 C HETATM 40 O6 UNL 1 -7.622 -1.483 0.692 1.00 0.00 O HETATM 41 P1 UNL 1 -8.177 -2.789 1.572 1.00 0.00 P HETATM 42 O7 UNL 1 -6.995 -3.421 2.260 1.00 0.00 O HETATM 43 O8 UNL 1 -9.291 -2.316 2.762 1.00 0.00 O HETATM 44 O9 UNL 1 -8.911 -3.949 0.618 1.00 0.00 O HETATM 45 P2 UNL 1 -10.373 -3.460 -0.053 1.00 0.00 P HETATM 46 O10 UNL 1 -11.492 -4.064 0.795 1.00 0.00 O HETATM 47 O11 UNL 1 -10.464 -4.108 -1.630 1.00 0.00 O HETATM 48 O12 UNL 1 -10.529 -1.776 -0.146 1.00 0.00 O HETATM 49 C32 UNL 1 -11.839 -1.419 -0.426 1.00 0.00 C HETATM 50 C33 UNL 1 -12.033 0.071 -0.519 1.00 0.00 C HETATM 51 O13 UNL 1 -13.340 0.384 -0.794 1.00 0.00 O HETATM 52 C34 UNL 1 -13.969 0.934 0.280 1.00 0.00 C HETATM 53 N3 UNL 1 -15.326 0.461 0.407 1.00 0.00 N HETATM 54 C35 UNL 1 -15.771 -0.619 1.052 1.00 0.00 C HETATM 55 N4 UNL 1 -17.125 -0.706 0.917 1.00 0.00 N HETATM 56 C36 UNL 1 -17.537 0.334 0.178 1.00 0.00 C HETATM 57 C37 UNL 1 -18.788 0.719 -0.251 1.00 0.00 C HETATM 58 N5 UNL 1 -19.977 -0.024 0.069 1.00 0.00 N HETATM 59 N6 UNL 1 -18.879 1.834 -0.994 1.00 0.00 N HETATM 60 C38 UNL 1 -17.775 2.555 -1.310 1.00 0.00 C HETATM 61 N7 UNL 1 -16.558 2.169 -0.885 1.00 0.00 N HETATM 62 C39 UNL 1 -16.399 1.060 -0.137 1.00 0.00 C HETATM 63 C40 UNL 1 -13.117 0.549 1.466 1.00 0.00 C HETATM 64 O14 UNL 1 -13.276 1.433 2.533 1.00 0.00 O HETATM 65 C41 UNL 1 -11.721 0.701 0.837 1.00 0.00 C HETATM 66 O15 UNL 1 -11.503 2.043 0.608 1.00 0.00 O HETATM 67 P3 UNL 1 -10.079 2.644 1.239 1.00 0.00 P HETATM 68 O16 UNL 1 -9.299 1.627 2.003 1.00 0.00 O HETATM 69 O17 UNL 1 -9.127 3.198 -0.059 1.00 0.00 O HETATM 70 O18 UNL 1 -10.431 4.012 2.196 1.00 0.00 O HETATM 71 H1 UNL 1 21.103 1.031 -0.008 1.00 0.00 H HETATM 72 H2 UNL 1 20.914 2.810 0.434 1.00 0.00 H HETATM 73 H3 UNL 1 19.863 2.057 -0.884 1.00 0.00 H HETATM 74 H4 UNL 1 19.803 1.096 2.018 1.00 0.00 H HETATM 75 H5 UNL 1 18.710 2.358 1.395 1.00 0.00 H HETATM 76 H6 UNL 1 19.169 -0.471 0.263 1.00 0.00 H HETATM 77 H7 UNL 1 18.002 0.725 -0.424 1.00 0.00 H HETATM 78 H8 UNL 1 17.899 -0.422 2.411 1.00 0.00 H HETATM 79 H9 UNL 1 16.731 0.795 1.642 1.00 0.00 H HETATM 80 H10 UNL 1 17.303 -2.002 0.573 1.00 0.00 H HETATM 81 H11 UNL 1 16.244 -0.795 -0.150 1.00 0.00 H HETATM 82 H12 UNL 1 14.908 -0.834 2.105 1.00 0.00 H HETATM 83 H13 UNL 1 16.041 -2.112 2.633 1.00 0.00 H HETATM 84 H14 UNL 1 15.353 -3.566 0.889 1.00 0.00 H HETATM 85 H15 UNL 1 13.906 -2.981 1.858 1.00 0.00 H HETATM 86 H16 UNL 1 14.739 -2.035 -0.938 1.00 0.00 H HETATM 87 H17 UNL 1 13.402 -3.131 -0.507 1.00 0.00 H HETATM 88 H18 UNL 1 12.300 -1.424 0.845 1.00 0.00 H HETATM 89 H19 UNL 1 13.575 -0.235 0.513 1.00 0.00 H HETATM 90 H20 UNL 1 11.974 -1.642 -1.697 1.00 0.00 H HETATM 91 H21 UNL 1 13.249 -0.401 -1.877 1.00 0.00 H HETATM 92 H22 UNL 1 12.104 1.272 -0.706 1.00 0.00 H HETATM 93 H23 UNL 1 11.075 0.622 -2.101 1.00 0.00 H HETATM 94 H24 UNL 1 10.792 -0.062 0.883 1.00 0.00 H HETATM 95 H25 UNL 1 9.762 1.098 -0.047 1.00 0.00 H HETATM 96 H26 UNL 1 9.149 -0.810 -1.609 1.00 0.00 H HETATM 97 H27 UNL 1 10.079 -1.919 -0.544 1.00 0.00 H HETATM 98 H28 UNL 1 7.767 -2.085 0.089 1.00 0.00 H HETATM 99 H29 UNL 1 8.749 -1.353 1.384 1.00 0.00 H HETATM 100 H30 UNL 1 6.623 -0.191 1.153 1.00 0.00 H HETATM 101 H31 UNL 1 8.037 0.854 0.968 1.00 0.00 H HETATM 102 H32 UNL 1 7.628 0.545 -1.654 1.00 0.00 H HETATM 103 H33 UNL 1 6.173 -0.338 -1.206 1.00 0.00 H HETATM 104 H34 UNL 1 6.810 2.571 -0.418 1.00 0.00 H HETATM 105 H35 UNL 1 5.712 1.982 -1.713 1.00 0.00 H HETATM 106 H36 UNL 1 5.293 1.344 1.259 1.00 0.00 H HETATM 107 H37 UNL 1 3.934 3.050 1.223 1.00 0.00 H HETATM 108 H38 UNL 1 4.347 -0.263 -0.367 1.00 0.00 H HETATM 109 H39 UNL 1 3.126 0.753 0.503 1.00 0.00 H HETATM 110 H40 UNL 1 1.691 2.501 0.632 1.00 0.00 H HETATM 111 H41 UNL 1 0.617 3.609 -0.265 1.00 0.00 H HETATM 112 H42 UNL 1 -0.706 1.739 0.480 1.00 0.00 H HETATM 113 H43 UNL 1 -0.495 1.567 -1.274 1.00 0.00 H HETATM 114 H44 UNL 1 0.156 -2.753 0.492 1.00 0.00 H HETATM 115 H45 UNL 1 -1.874 0.420 -0.563 1.00 0.00 H HETATM 116 H46 UNL 1 -1.835 -1.034 -1.688 1.00 0.00 H HETATM 117 H47 UNL 1 -2.315 -2.493 0.139 1.00 0.00 H HETATM 118 H48 UNL 1 -2.389 -1.087 1.342 1.00 0.00 H HETATM 119 H49 UNL 1 -3.464 1.879 0.786 1.00 0.00 H HETATM 120 H50 UNL 1 -5.610 1.401 -0.802 1.00 0.00 H HETATM 121 H51 UNL 1 -5.877 0.821 1.718 1.00 0.00 H HETATM 122 H52 UNL 1 -8.423 0.028 -0.517 1.00 0.00 H HETATM 123 H53 UNL 1 -7.625 1.233 -1.627 1.00 0.00 H HETATM 124 H54 UNL 1 -8.222 -0.365 -2.282 1.00 0.00 H HETATM 125 H55 UNL 1 -5.112 -1.677 -2.366 1.00 0.00 H HETATM 126 H56 UNL 1 -5.007 0.117 -2.542 1.00 0.00 H HETATM 127 H57 UNL 1 -6.421 -0.718 -3.213 1.00 0.00 H HETATM 128 H58 UNL 1 -5.878 -2.261 0.042 1.00 0.00 H HETATM 129 H59 UNL 1 -7.236 -2.558 -1.066 1.00 0.00 H HETATM 130 H60 UNL 1 -8.923 -1.620 3.363 1.00 0.00 H HETATM 131 H61 UNL 1 -9.754 -3.657 -2.147 1.00 0.00 H HETATM 132 H62 UNL 1 -12.479 -1.894 0.336 1.00 0.00 H HETATM 133 H63 UNL 1 -12.102 -1.880 -1.413 1.00 0.00 H HETATM 134 H64 UNL 1 -11.349 0.456 -1.296 1.00 0.00 H HETATM 135 H65 UNL 1 -13.936 2.065 0.258 1.00 0.00 H HETATM 136 H66 UNL 1 -15.136 -1.306 1.593 1.00 0.00 H HETATM 137 H67 UNL 1 -20.089 -1.020 -0.222 1.00 0.00 H HETATM 138 H68 UNL 1 -20.775 0.402 0.605 1.00 0.00 H HETATM 139 H69 UNL 1 -17.939 3.449 -1.915 1.00 0.00 H HETATM 140 H70 UNL 1 -13.202 -0.507 1.746 1.00 0.00 H HETATM 141 H71 UNL 1 -14.039 2.021 2.309 1.00 0.00 H HETATM 142 H72 UNL 1 -10.952 0.179 1.396 1.00 0.00 H HETATM 143 H73 UNL 1 -8.756 4.100 0.127 1.00 0.00 H HETATM 144 H74 UNL 1 -11.295 4.426 1.946 1.00 0.00 H CONECT 1 2 71 72 73 CONECT 2 3 74 75 CONECT 3 4 76 77 CONECT 4 5 78 79 CONECT 5 6 80 81 CONECT 6 7 82 83 CONECT 7 8 84 85 CONECT 8 9 86 87 CONECT 9 10 88 89 CONECT 10 11 90 91 CONECT 11 12 92 93 CONECT 12 13 94 95 CONECT 13 14 96 97 CONECT 14 15 98 99 CONECT 15 16 100 101 CONECT 16 17 102 103 CONECT 17 18 104 105 CONECT 18 19 20 106 CONECT 19 107 CONECT 20 21 108 109 CONECT 21 22 22 23 CONECT 23 24 CONECT 24 25 110 111 CONECT 25 26 112 113 CONECT 26 27 27 CONECT 27 28 29 CONECT 28 114 CONECT 29 30 115 116 CONECT 30 31 117 118 CONECT 31 32 32 CONECT 32 33 34 CONECT 33 119 CONECT 34 35 36 120 CONECT 35 121 CONECT 36 37 38 39 CONECT 37 122 123 124 CONECT 38 125 126 127 CONECT 39 40 128 129 CONECT 40 41 CONECT 41 42 42 43 44 CONECT 43 130 CONECT 44 45 CONECT 45 46 46 47 48 CONECT 47 131 CONECT 48 49 CONECT 49 50 132 133 CONECT 50 51 65 134 CONECT 51 52 CONECT 52 53 63 135 CONECT 53 54 62 CONECT 54 55 55 136 CONECT 55 56 CONECT 56 57 57 62 CONECT 57 58 59 CONECT 58 137 138 CONECT 59 60 60 CONECT 60 61 139 CONECT 61 62 62 CONECT 63 64 65 140 CONECT 64 141 CONECT 65 66 142 CONECT 66 67 CONECT 67 68 68 69 70 CONECT 69 143 CONECT 70 144 END SMILES for HMDB0060191 (3-Hydroxyeicosanoyl-CoA)CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 INCHI for HMDB0060191 (3-Hydroxyeicosanoyl-CoA)InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t29-,30-,34-,35-,36+,40-/m1/s1 3D Structure for HMDB0060191 (3-Hydroxyeicosanoyl-CoA) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C41H74N7O18P3S | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1078.049 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1077.402388825 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3R)-3-hydroxyicosanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(3R)-3-hydroxyicosanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t29-,30-,34-,35-,36+,40-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KNSVYMFEJLUJST-AFMYZWIISA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as long-chain (3r)-3-hydroxyacyl coas. These are organic compounds containing a (R)-3-hydroxyl acylated coenzyme A derivative, to which the acyl chain carries between 13 and 21 carbon atoms. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Fatty Acyls | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Fatty acyl thioesters | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Long-chain (3R)-3-hydroxyacyl CoAs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors |
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Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations |
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Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 72193814 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | 76453 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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