Showing metabocard for Isononadecanoyl-CoA (MMDBc0053376)
Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Detected and Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2022-05-16 21:22:35 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2024-04-30 20:48:26 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite ID | MMDBc0053376 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Isononadecanoyl-CoA | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Isononadecanoyl-CoA belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. Isononadecanoyl-CoA is a strong basic compound (based on its pKa). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for #<Metabolite:0x00007fdb71411398>LMFA07050332 Mrv1652309151720252D 68 70 0 0 0 0 999 V2000 14.0079 -19.7904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3405 -19.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7530 -20.5751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6730 -19.7904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9280 -20.5751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2379 -21.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0050 -24.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5477 -24.2440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8333 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1188 -24.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5761 -22.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8333 -23.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5761 -21.7689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1472 -21.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8616 -21.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2906 -20.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1636 -19.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5761 -20.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9886 -19.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8616 -20.5313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1471 -20.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0050 -20.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6550 -20.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3050 -20.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8300 -19.2938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8300 -20.9438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4799 -19.2938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4799 -20.9438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8300 -20.1188 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.4799 -20.1188 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.8884 -19.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4430 -21.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6180 -22.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2680 -22.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4430 -22.0675 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.4430 -22.8923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7925 -19.5356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4057 -20.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1281 -18.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1201 -19.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4057 -20.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9486 -18.8680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8344 -20.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1202 -21.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8344 -20.9124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5490 -19.6748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7195 -23.8314 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.1485 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8629 -24.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5774 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2919 -24.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0063 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7208 -24.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4353 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1498 -24.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8642 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5787 -24.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2932 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0076 -24.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7221 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4340 -24.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4340 -25.0690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4366 -24.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1510 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8654 -24.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8655 -25.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5798 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 6 0 0 0 4 32 1 1 0 0 0 5 4 1 0 0 0 0 5 33 1 6 0 0 0 9 7 1 0 0 0 0 7 8 1 0 0 0 0 8 48 1 0 0 0 0 10 9 1 0 0 0 0 13 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 13 12 1 0 0 0 0 16 14 1 0 0 0 0 16 15 2 0 0 0 0 16 21 1 0 0 0 0 19 17 1 0 0 0 0 17 23 1 0 0 0 0 19 18 1 0 0 0 0 21 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 6 0 0 0 23 30 1 0 0 0 0 30 24 1 0 0 0 0 24 31 1 0 0 0 0 31 25 1 0 0 0 0 32 25 1 0 0 0 0 30 26 2 0 0 0 0 30 27 1 0 0 0 0 31 28 2 0 0 0 0 31 29 1 0 0 0 0 33 36 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 36 37 2 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 41 39 2 0 0 0 0 42 39 1 0 0 0 0 43 40 2 0 0 0 0 44 41 1 0 0 0 0 43 41 1 0 0 0 0 45 42 2 0 0 0 0 46 44 2 0 0 0 0 47 44 1 0 0 0 0 46 45 1 0 0 0 0 48 62 1 0 0 0 0 62 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 62 63 2 0 0 0 0 61 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 M END 3D MOL for #<Metabolite:0x00007fdb71411398>HMDB0112249 RDKit 3D Isononadecanoyl-CoA 140142 0 0 0 0 0 0 0 0999 V2000 5.5708 7.8552 -3.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8189 7.1951 -2.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8316 6.6060 -1.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 6.1541 -3.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 5.3867 -2.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1692 6.2914 -1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 5.4007 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4165 6.2131 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 5.3691 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3817 4.5779 2.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1711 5.4244 3.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 4.5816 4.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 3.7007 4.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8284 2.9189 5.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0135 1.9783 6.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 0.9768 5.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4921 -0.0455 6.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6613 0.5220 7.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 1.2911 6.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5866 2.4938 6.5398 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4604 0.3993 5.1875 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3396 1.6202 4.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9879 0.9527 2.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8928 0.3429 2.2248 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 1.0442 1.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7500 2.3094 1.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 0.4210 0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6077 1.4435 0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5349 0.9345 0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3209 -0.1372 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9983 -0.6718 1.6059 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4856 -0.6224 -0.2091 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6789 0.2114 -1.3382 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 -2.0271 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5931 -2.4397 -1.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 -1.9632 -1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9453 -3.0384 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8985 -3.1018 1.2985 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4195 -4.2289 2.4848 P 0 0 0 0 0 5 0 0 0 0 0 0 3.5715 -4.6036 3.3756 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1932 -3.4445 3.3794 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7854 -5.6016 1.7870 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1013 -5.5153 1.6582 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.4994 -4.4183 2.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 -6.9808 2.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3749 -5.3350 0.0725 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7124 -5.5309 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9287 -5.3139 -1.6625 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1722 -6.2135 -2.4087 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6534 -5.9908 -3.6961 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0996 -6.8668 -4.6821 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2037 -6.9997 -4.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3871 -7.9059 -5.9369 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8325 -8.3554 -6.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2027 -9.2858 -7.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2955 -9.9761 -8.0692 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5247 -9.5171 -7.3525 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4435 -8.8943 -6.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 -7.9842 -5.6693 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7638 -7.6989 -5.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1354 -6.1776 -3.4918 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7690 -5.4240 -4.4832 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3386 -5.5330 -2.1118 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9465 -4.2934 -2.3378 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4414 -4.1616 -1.5810 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.4222 -4.6320 -0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8842 -2.5293 -1.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5782 -5.0204 -2.4947 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8725 8.6194 -4.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 8.2782 -3.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 7.0796 -4.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2411 7.9611 -2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2027 5.6253 -2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4460 6.5237 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7127 7.2829 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 6.6234 -3.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5164 5.4330 -3.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7001 4.8017 -1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 4.6588 -2.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5148 6.8284 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7877 6.9756 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8033 4.6950 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0763 4.7874 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 6.7032 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9490 7.0190 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9755 4.6381 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0807 6.0380 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0549 3.8208 1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4120 4.0672 2.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 6.0347 2.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5058 6.1451 3.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 5.2555 4.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6321 3.9277 3.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5075 2.9904 4.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2739 4.3217 5.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6198 2.4089 5.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 3.6616 6.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2839 2.5833 7.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 1.4760 7.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1007 0.5008 5.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3452 1.5152 5.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8573 -0.8319 5.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1610 -0.5806 7.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 -0.3331 7.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 1.1097 8.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1728 2.0079 4.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6802 2.4365 3.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5595 1.6778 2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6834 0.1991 3.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9380 -0.6957 2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2944 -0.3965 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0384 -0.0132 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0460 2.2769 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3292 1.8283 1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8054 1.3651 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3681 -0.5761 0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 0.6956 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5963 -1.9186 -2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 -3.5362 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5090 -2.1240 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 -1.8188 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -1.1146 -2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3577 -2.8979 -2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9266 -2.8883 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 -4.0313 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4752 -3.3594 4.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7388 -7.5638 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3303 -4.8330 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9518 -6.5882 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 -4.2920 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4703 -4.9182 -3.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0182 -6.4708 -4.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 -10.5166 -7.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4207 -9.9406 -9.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5082 -9.1312 -6.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 -7.2195 -3.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 -4.4900 -4.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9349 -6.1979 -1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1274 -1.9610 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6623 -4.5889 -3.3828 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 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 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 34 36 1 0 34 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 39 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 43 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 53 54 1 0 54 55 2 0 55 56 1 0 55 57 1 0 57 58 2 0 58 59 1 0 59 60 2 0 50 61 1 0 61 62 1 0 61 63 1 0 63 64 1 0 64 65 1 0 65 66 2 0 65 67 1 0 65 68 1 0 63 48 1 0 60 51 1 0 60 54 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 3 73 1 0 3 74 1 0 3 75 1 0 4 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 6 80 1 0 6 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 9 87 1 0 10 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 12 92 1 0 12 93 1 0 13 94 1 0 13 95 1 0 14 96 1 0 14 97 1 0 15 98 1 0 15 99 1 0 16100 1 0 16101 1 0 17102 1 0 17103 1 0 18104 1 0 18105 1 0 22106 1 0 22107 1 0 23108 1 0 23109 1 0 24110 1 0 27111 1 0 27112 1 0 28113 1 0 28114 1 0 29115 1 0 32116 1 1 33117 1 0 35118 1 0 35119 1 0 35120 1 0 36121 1 0 36122 1 0 36123 1 0 37124 1 0 37125 1 0 41126 1 0 45127 1 0 47128 1 0 47129 1 0 48130 1 6 50131 1 6 52132 1 0 56133 1 0 56134 1 0 58135 1 0 61136 1 1 62137 1 0 63138 1 1 67139 1 0 68140 1 0 M END 3D SDF for #<Metabolite:0x00007fdb71411398>LMFA07050332 Mrv1652309151720252D 68 70 0 0 0 0 999 V2000 14.0079 -19.7904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3405 -19.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7530 -20.5751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6730 -19.7904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9280 -20.5751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2379 -21.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0050 -24.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5477 -24.2440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8333 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1188 -24.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5761 -22.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8333 -23.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5761 -21.7689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1472 -21.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8616 -21.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2906 -20.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1636 -19.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5761 -20.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9886 -19.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8616 -20.5313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1471 -20.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0050 -20.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6550 -20.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3050 -20.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8300 -19.2938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8300 -20.9438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4799 -19.2938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4799 -20.9438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8300 -20.1188 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.4799 -20.1188 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.8884 -19.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4430 -21.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6180 -22.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2680 -22.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4430 -22.0675 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.4430 -22.8923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7925 -19.5356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4057 -20.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1281 -18.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1201 -19.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4057 -20.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9486 -18.8680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8344 -20.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1202 -21.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8344 -20.9124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5490 -19.6748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7195 -23.8314 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.1485 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8629 -24.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5774 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2919 -24.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0063 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7208 -24.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4353 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1498 -24.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8642 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5787 -24.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2932 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0076 -24.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7221 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4340 -24.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4340 -25.0690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4366 -24.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1510 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8654 -24.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8655 -25.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5798 -23.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 6 0 0 0 4 32 1 1 0 0 0 5 4 1 0 0 0 0 5 33 1 6 0 0 0 9 7 1 0 0 0 0 7 8 1 0 0 0 0 8 48 1 0 0 0 0 10 9 1 0 0 0 0 13 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 13 12 1 0 0 0 0 16 14 1 0 0 0 0 16 15 2 0 0 0 0 16 21 1 0 0 0 0 19 17 1 0 0 0 0 17 23 1 0 0 0 0 19 18 1 0 0 0 0 21 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 6 0 0 0 23 30 1 0 0 0 0 30 24 1 0 0 0 0 24 31 1 0 0 0 0 31 25 1 0 0 0 0 32 25 1 0 0 0 0 30 26 2 0 0 0 0 30 27 1 0 0 0 0 31 28 2 0 0 0 0 31 29 1 0 0 0 0 33 36 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 36 37 2 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 41 39 2 0 0 0 0 42 39 1 0 0 0 0 43 40 2 0 0 0 0 44 41 1 0 0 0 0 43 41 1 0 0 0 0 45 42 2 0 0 0 0 46 44 2 0 0 0 0 47 44 1 0 0 0 0 46 45 1 0 0 0 0 48 62 1 0 0 0 0 62 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 62 63 2 0 0 0 0 61 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 M END > <DATABASE_ID> MMDBc0053376 > <DATABASE_NAME> MIME > <SMILES> CC(C)CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=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=C1N=CN=C2N > <INCHI_IDENTIFIER> InChI=1S/C40H72N7O17P3S/c1-28(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-31(49)68-23-22-42-30(48)20-21-43-38(52)35(51)40(3,4)25-61-67(58,59)64-66(56,57)60-24-29-34(63-65(53,54)55)33(50)39(62-29)47-27-46-32-36(41)44-26-45-37(32)47/h26-29,33-35,39,50-51H,5-25H2,1-4H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t29-,33-,34-,35+,39-/m1/s1 > <INCHI_KEY> AXKMONXYDZCRKO-ZOUGCNRJSA-N > <FORMULA> C40H72N7O17P3S > <MOLECULAR_WEIGHT> 1048.03 > <EXACT_MASS> 1047.391826054 > <JCHEM_ACCEPTOR_COUNT> 17 > <JCHEM_ATOM_COUNT> 140 > <JCHEM_AVERAGE_POLARIZABILITY> 108.30110310133537 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(17-methyloctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > <ALOGPS_LOGP> 2.95 > <JCHEM_LOGP> 1.7744658051853741 > <ALOGPS_LOGS> -3.07 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -4 > <JCHEM_PKA> 1.9001207347761846 > <JCHEM_PKA_STRONGEST_ACIDIC> 0.8209787813398228 > <JCHEM_PKA_STRONGEST_BASIC> 4.006053268556904 > <JCHEM_POLAR_SURFACE_AREA> 363.6299999999999 > <JCHEM_REFRACTIVITY> 250.3985 > <JCHEM_ROTATABLE_BOND_COUNT> 36 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.89e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(17-methyloctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for #<Metabolite:0x00007fdb71411398>HMDB0112249 RDKit 3D Isononadecanoyl-CoA 140142 0 0 0 0 0 0 0 0999 V2000 5.5708 7.8552 -3.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8189 7.1951 -2.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8316 6.6060 -1.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 6.1541 -3.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 5.3867 -2.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1692 6.2914 -1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 5.4007 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4165 6.2131 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 5.3691 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3817 4.5779 2.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1711 5.4244 3.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 4.5816 4.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 3.7007 4.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8284 2.9189 5.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0135 1.9783 6.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 0.9768 5.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4921 -0.0455 6.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6613 0.5220 7.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 1.2911 6.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5866 2.4938 6.5398 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4604 0.3993 5.1875 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3396 1.6202 4.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9879 0.9527 2.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8928 0.3429 2.2248 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 1.0442 1.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7500 2.3094 1.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 0.4210 0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6077 1.4435 0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5349 0.9345 0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3209 -0.1372 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9983 -0.6718 1.6059 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4856 -0.6224 -0.2091 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6789 0.2114 -1.3382 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 -2.0271 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5931 -2.4397 -1.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 -1.9632 -1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9453 -3.0384 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8985 -3.1018 1.2985 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4195 -4.2289 2.4848 P 0 0 0 0 0 5 0 0 0 0 0 0 3.5715 -4.6036 3.3756 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1932 -3.4445 3.3794 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7854 -5.6016 1.7870 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1013 -5.5153 1.6582 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.4994 -4.4183 2.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 -6.9808 2.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3749 -5.3350 0.0725 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7124 -5.5309 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9287 -5.3139 -1.6625 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1722 -6.2135 -2.4087 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6534 -5.9908 -3.6961 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0996 -6.8668 -4.6821 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2037 -6.9997 -4.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3871 -7.9059 -5.9369 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8325 -8.3554 -6.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2027 -9.2858 -7.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2955 -9.9761 -8.0692 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5247 -9.5171 -7.3525 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4435 -8.8943 -6.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 -7.9842 -5.6693 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7638 -7.6989 -5.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1354 -6.1776 -3.4918 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7690 -5.4240 -4.4832 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3386 -5.5330 -2.1118 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9465 -4.2934 -2.3378 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4414 -4.1616 -1.5810 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.4222 -4.6320 -0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8842 -2.5293 -1.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5782 -5.0204 -2.4947 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8725 8.6194 -4.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 8.2782 -3.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 7.0796 -4.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2411 7.9611 -2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2027 5.6253 -2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4460 6.5237 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7127 7.2829 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 6.6234 -3.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5164 5.4330 -3.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7001 4.8017 -1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 4.6588 -2.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5148 6.8284 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7877 6.9756 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8033 4.6950 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0763 4.7874 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 6.7032 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9490 7.0190 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9755 4.6381 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0807 6.0380 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0549 3.8208 1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4120 4.0672 2.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 6.0347 2.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5058 6.1451 3.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 5.2555 4.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6321 3.9277 3.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5075 2.9904 4.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2739 4.3217 5.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6198 2.4089 5.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 3.6616 6.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2839 2.5833 7.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 1.4760 7.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1007 0.5008 5.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3452 1.5152 5.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8573 -0.8319 5.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1610 -0.5806 7.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 -0.3331 7.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 1.1097 8.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1728 2.0079 4.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6802 2.4365 3.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5595 1.6778 2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6834 0.1991 3.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9380 -0.6957 2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2944 -0.3965 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0384 -0.0132 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0460 2.2769 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3292 1.8283 1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8054 1.3651 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3681 -0.5761 0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 0.6956 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5963 -1.9186 -2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 -3.5362 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5090 -2.1240 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 -1.8188 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -1.1146 -2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3577 -2.8979 -2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9266 -2.8883 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 -4.0313 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4752 -3.3594 4.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7388 -7.5638 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3303 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0 39 40 2 0 39 41 1 0 39 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 43 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 53 54 1 0 54 55 2 0 55 56 1 0 55 57 1 0 57 58 2 0 58 59 1 0 59 60 2 0 50 61 1 0 61 62 1 0 61 63 1 0 63 64 1 0 64 65 1 0 65 66 2 0 65 67 1 0 65 68 1 0 63 48 1 0 60 51 1 0 60 54 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 3 73 1 0 3 74 1 0 3 75 1 0 4 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 6 80 1 0 6 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 9 87 1 0 10 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 12 92 1 0 12 93 1 0 13 94 1 0 13 95 1 0 14 96 1 0 14 97 1 0 15 98 1 0 15 99 1 0 16100 1 0 16101 1 0 17102 1 0 17103 1 0 18104 1 0 18105 1 0 22106 1 0 22107 1 0 23108 1 0 23109 1 0 24110 1 0 27111 1 0 27112 1 0 28113 1 0 28114 1 0 29115 1 0 32116 1 1 33117 1 0 35118 1 0 35119 1 0 35120 1 0 36121 1 0 36122 1 0 36123 1 0 37124 1 0 37125 1 0 41126 1 0 45127 1 0 47128 1 0 47129 1 0 48130 1 6 50131 1 6 52132 1 0 56133 1 0 56134 1 0 58135 1 0 61136 1 1 62137 1 0 63138 1 1 67139 1 0 68140 1 0 M END PDB for #<Metabolite:0x00007fdb71411398>HEADER PROTEIN 15-SEP-17 NONE TITLE NULL COMPND MOLECULE: LMFA07050332 SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 15-SEP-17 0 HETATM 1 C UNK 0 26.148 -36.942 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 24.902 -36.037 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 25.672 -38.407 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 23.656 -36.942 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 24.132 -38.407 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 26.577 -39.653 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 13.556 -44.485 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 14.943 -45.255 0.000 0.00 0.00 C+0 HETATM 9 N UNK 0 12.222 -45.255 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 10.889 -44.485 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 9.555 -45.255 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 12.275 -42.175 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 10.889 -42.945 0.000 0.00 0.00 C+0 HETATM 14 N UNK 0 12.275 -40.635 0.000 0.00 0.00 N+0 HETATM 15 O UNK 0 9.608 -40.635 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 10.942 -39.865 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 13.609 -38.325 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 11.505 -36.222 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 12.275 -37.555 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 13.045 -36.222 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 10.942 -38.325 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 9.608 -37.555 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 14.943 -37.555 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 18.023 -37.555 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 21.103 -37.555 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 16.483 -36.015 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 16.483 -39.095 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 19.562 -36.015 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 19.562 -39.095 0.000 0.00 0.00 O+0 HETATM 30 P UNK 0 16.483 -37.555 0.000 0.00 0.00 P+0 HETATM 31 P UNK 0 19.562 -37.555 0.000 0.00 0.00 P+0 HETATM 32 C UNK 0 22.192 -36.466 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 23.227 -39.653 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 21.687 -41.193 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 24.767 -41.193 0.000 0.00 0.00 O+0 HETATM 36 P UNK 0 23.227 -41.193 0.000 0.00 0.00 P+0 HETATM 37 O UNK 0 23.227 -42.732 0.000 0.00 0.00 O+0 HETATM 38 N UNK 0 27.613 -36.466 0.000 0.00 0.00 N+0 HETATM 39 C UNK 0 28.757 -37.497 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 28.239 -35.059 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 30.091 -36.727 0.000 0.00 0.00 C+0 HETATM 42 N UNK 0 28.757 -39.037 0.000 0.00 0.00 N+0 HETATM 43 N UNK 0 29.771 -35.220 0.000 0.00 0.00 N+0 HETATM 44 C UNK 0 31.424 -37.496 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 30.091 -39.806 0.000 0.00 0.00 C+0 HETATM 46 N UNK 0 31.424 -39.036 0.000 0.00 0.00 N+0 HETATM 47 N UNK 0 32.758 -36.726 0.000 0.00 0.00 N+0 HETATM 48 S UNK 0 16.276 -44.485 0.000 0.00 0.00 S+0 HETATM 49 C UNK 0 18.944 -44.485 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 20.277 -45.255 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 21.611 -44.485 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 22.945 -45.255 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 24.278 -44.485 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 25.612 -45.255 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 26.946 -44.485 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 28.280 -45.255 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 29.613 -44.485 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 30.947 -45.255 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 32.281 -44.485 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 33.614 -45.255 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 34.948 -44.485 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 17.610 -45.255 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 17.610 -46.795 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 36.282 -45.255 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 37.615 -44.485 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 38.949 -45.255 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 38.949 -46.795 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 40.282 -44.485 0.000 0.00 0.00 C+0 CONECT 1 38 2 3 CONECT 2 1 4 CONECT 3 1 5 6 CONECT 4 2 32 5 CONECT 5 3 4 33 CONECT 6 3 CONECT 7 9 8 CONECT 8 7 48 CONECT 9 7 10 CONECT 10 9 13 11 CONECT 11 10 CONECT 12 14 13 CONECT 13 10 12 CONECT 14 12 16 CONECT 15 16 CONECT 16 14 15 21 CONECT 17 19 23 CONECT 18 19 CONECT 19 17 18 21 20 CONECT 20 19 CONECT 21 16 19 22 CONECT 22 21 CONECT 23 17 30 CONECT 24 30 31 CONECT 25 31 32 CONECT 26 30 CONECT 27 30 CONECT 28 31 CONECT 29 31 CONECT 30 23 24 26 27 CONECT 31 24 25 28 29 CONECT 32 4 25 CONECT 33 5 36 CONECT 34 36 CONECT 35 36 CONECT 36 33 34 35 37 CONECT 37 36 CONECT 38 1 39 40 CONECT 39 38 41 42 CONECT 40 38 43 CONECT 41 39 44 43 CONECT 42 39 45 CONECT 43 40 41 CONECT 44 41 46 47 CONECT 45 42 46 CONECT 46 44 45 CONECT 47 44 CONECT 48 8 62 CONECT 49 62 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 64 CONECT 62 48 49 63 CONECT 63 62 CONECT 64 61 65 CONECT 65 64 66 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 MASTER 0 0 0 0 0 0 0 0 68 0 140 0 END 3D PDB for #<Metabolite:0x00007fdb71411398>COMPND HMDB0112249 HETATM 1 C1 UNL 1 5.571 7.855 -3.768 1.00 0.00 C HETATM 2 C2 UNL 1 4.819 7.195 -2.618 1.00 0.00 C HETATM 3 C3 UNL 1 5.832 6.606 -1.680 1.00 0.00 C HETATM 4 C4 UNL 1 3.933 6.154 -3.218 1.00 0.00 C HETATM 5 C5 UNL 1 3.103 5.387 -2.236 1.00 0.00 C HETATM 6 C6 UNL 1 2.169 6.291 -1.441 1.00 0.00 C HETATM 7 C7 UNL 1 1.385 5.401 -0.513 1.00 0.00 C HETATM 8 C8 UNL 1 0.417 6.213 0.323 1.00 0.00 C HETATM 9 C9 UNL 1 -0.396 5.369 1.236 1.00 0.00 C HETATM 10 C10 UNL 1 0.382 4.578 2.252 1.00 0.00 C HETATM 11 C11 UNL 1 1.171 5.424 3.197 1.00 0.00 C HETATM 12 C12 UNL 1 1.925 4.582 4.170 1.00 0.00 C HETATM 13 C13 UNL 1 0.991 3.701 4.968 1.00 0.00 C HETATM 14 C14 UNL 1 1.828 2.919 5.963 1.00 0.00 C HETATM 15 C15 UNL 1 1.014 1.978 6.818 1.00 0.00 C HETATM 16 C16 UNL 1 0.353 0.977 5.942 1.00 0.00 C HETATM 17 C17 UNL 1 -0.492 -0.046 6.627 1.00 0.00 C HETATM 18 C18 UNL 1 -1.661 0.522 7.394 1.00 0.00 C HETATM 19 C19 UNL 1 -2.542 1.291 6.431 1.00 0.00 C HETATM 20 O1 UNL 1 -2.587 2.494 6.540 1.00 0.00 O HETATM 21 S1 UNL 1 -3.460 0.399 5.188 1.00 0.00 S HETATM 22 C20 UNL 1 -4.340 1.620 4.184 1.00 0.00 C HETATM 23 C21 UNL 1 -4.988 0.953 2.965 1.00 0.00 C HETATM 24 N1 UNL 1 -3.893 0.343 2.225 1.00 0.00 N HETATM 25 C22 UNL 1 -2.807 1.044 1.698 1.00 0.00 C HETATM 26 O2 UNL 1 -2.750 2.309 1.855 1.00 0.00 O HETATM 27 C23 UNL 1 -1.675 0.421 0.952 1.00 0.00 C HETATM 28 C24 UNL 1 -0.608 1.444 0.732 1.00 0.00 C HETATM 29 N2 UNL 1 0.535 0.935 0.033 1.00 0.00 N HETATM 30 C25 UNL 1 1.321 -0.137 0.520 1.00 0.00 C HETATM 31 O3 UNL 1 0.998 -0.672 1.606 1.00 0.00 O HETATM 32 C26 UNL 1 2.486 -0.622 -0.209 1.00 0.00 C HETATM 33 O4 UNL 1 2.679 0.211 -1.338 1.00 0.00 O HETATM 34 C27 UNL 1 2.327 -2.027 -0.755 1.00 0.00 C HETATM 35 C28 UNL 1 3.593 -2.440 -1.462 1.00 0.00 C HETATM 36 C29 UNL 1 1.254 -1.963 -1.840 1.00 0.00 C HETATM 37 C30 UNL 1 1.945 -3.038 0.283 1.00 0.00 C HETATM 38 O5 UNL 1 2.898 -3.102 1.298 1.00 0.00 O HETATM 39 P1 UNL 1 2.420 -4.229 2.485 1.00 0.00 P HETATM 40 O6 UNL 1 3.571 -4.604 3.376 1.00 0.00 O HETATM 41 O7 UNL 1 1.193 -3.444 3.379 1.00 0.00 O HETATM 42 O8 UNL 1 1.785 -5.602 1.787 1.00 0.00 O HETATM 43 P2 UNL 1 0.101 -5.515 1.658 1.00 0.00 P HETATM 44 O9 UNL 1 -0.499 -4.418 2.492 1.00 0.00 O HETATM 45 O10 UNL 1 -0.545 -6.981 2.264 1.00 0.00 O HETATM 46 O11 UNL 1 -0.375 -5.335 0.073 1.00 0.00 O HETATM 47 C31 UNL 1 -1.712 -5.531 -0.179 1.00 0.00 C HETATM 48 C32 UNL 1 -1.929 -5.314 -1.663 1.00 0.00 C HETATM 49 O12 UNL 1 -1.172 -6.214 -2.409 1.00 0.00 O HETATM 50 C33 UNL 1 -1.653 -5.991 -3.696 1.00 0.00 C HETATM 51 N3 UNL 1 -1.100 -6.867 -4.682 1.00 0.00 N HETATM 52 C34 UNL 1 0.204 -7.000 -4.957 1.00 0.00 C HETATM 53 N4 UNL 1 0.387 -7.906 -5.937 1.00 0.00 N HETATM 54 C35 UNL 1 -0.833 -8.355 -6.288 1.00 0.00 C HETATM 55 C36 UNL 1 -1.203 -9.286 -7.240 1.00 0.00 C HETATM 56 N5 UNL 1 -0.295 -9.976 -8.069 1.00 0.00 N HETATM 57 N6 UNL 1 -2.525 -9.517 -7.353 1.00 0.00 N HETATM 58 C37 UNL 1 -3.443 -8.894 -6.598 1.00 0.00 C HETATM 59 N7 UNL 1 -3.050 -7.984 -5.669 1.00 0.00 N HETATM 60 C38 UNL 1 -1.764 -7.699 -5.496 1.00 0.00 C HETATM 61 C39 UNL 1 -3.135 -6.178 -3.492 1.00 0.00 C HETATM 62 O13 UNL 1 -3.769 -5.424 -4.483 1.00 0.00 O HETATM 63 C40 UNL 1 -3.339 -5.533 -2.112 1.00 0.00 C HETATM 64 O14 UNL 1 -3.946 -4.293 -2.338 1.00 0.00 O HETATM 65 P3 UNL 1 -5.441 -4.162 -1.581 1.00 0.00 P HETATM 66 O15 UNL 1 -5.422 -4.632 -0.146 1.00 0.00 O HETATM 67 O16 UNL 1 -5.884 -2.529 -1.563 1.00 0.00 O HETATM 68 O17 UNL 1 -6.578 -5.020 -2.495 1.00 0.00 O HETATM 69 H1 UNL 1 4.873 8.619 -4.193 1.00 0.00 H HETATM 70 H2 UNL 1 6.529 8.278 -3.466 1.00 0.00 H HETATM 71 H3 UNL 1 5.745 7.080 -4.547 1.00 0.00 H HETATM 72 H4 UNL 1 4.241 7.961 -2.072 1.00 0.00 H HETATM 73 H5 UNL 1 6.203 5.625 -2.051 1.00 0.00 H HETATM 74 H6 UNL 1 5.446 6.524 -0.644 1.00 0.00 H HETATM 75 H7 UNL 1 6.713 7.283 -1.655 1.00 0.00 H HETATM 76 H8 UNL 1 3.222 6.623 -3.938 1.00 0.00 H HETATM 77 H9 UNL 1 4.516 5.433 -3.818 1.00 0.00 H HETATM 78 H10 UNL 1 3.700 4.802 -1.516 1.00 0.00 H HETATM 79 H11 UNL 1 2.492 4.659 -2.820 1.00 0.00 H HETATM 80 H12 UNL 1 1.515 6.828 -2.158 1.00 0.00 H HETATM 81 H13 UNL 1 2.788 6.976 -0.850 1.00 0.00 H HETATM 82 H14 UNL 1 0.803 4.695 -1.179 1.00 0.00 H HETATM 83 H15 UNL 1 2.076 4.787 0.089 1.00 0.00 H HETATM 84 H16 UNL 1 -0.274 6.703 -0.387 1.00 0.00 H HETATM 85 H17 UNL 1 0.949 7.019 0.847 1.00 0.00 H HETATM 86 H18 UNL 1 -0.975 4.638 0.626 1.00 0.00 H HETATM 87 H19 UNL 1 -1.081 6.038 1.804 1.00 0.00 H HETATM 88 H20 UNL 1 1.055 3.821 1.797 1.00 0.00 H HETATM 89 H21 UNL 1 -0.412 4.067 2.879 1.00 0.00 H HETATM 90 H22 UNL 1 1.931 6.035 2.639 1.00 0.00 H HETATM 91 H23 UNL 1 0.506 6.145 3.753 1.00 0.00 H HETATM 92 H24 UNL 1 2.496 5.255 4.840 1.00 0.00 H HETATM 93 H25 UNL 1 2.632 3.928 3.606 1.00 0.00 H HETATM 94 H26 UNL 1 0.507 2.990 4.236 1.00 0.00 H HETATM 95 H27 UNL 1 0.274 4.322 5.513 1.00 0.00 H HETATM 96 H28 UNL 1 2.620 2.409 5.381 1.00 0.00 H HETATM 97 H29 UNL 1 2.331 3.662 6.624 1.00 0.00 H HETATM 98 H30 UNL 1 0.284 2.583 7.378 1.00 0.00 H HETATM 99 H31 UNL 1 1.749 1.476 7.493 1.00 0.00 H HETATM 100 H32 UNL 1 1.101 0.501 5.261 1.00 0.00 H HETATM 101 H33 UNL 1 -0.345 1.515 5.234 1.00 0.00 H HETATM 102 H34 UNL 1 -0.857 -0.832 5.946 1.00 0.00 H HETATM 103 H35 UNL 1 0.161 -0.581 7.370 1.00 0.00 H HETATM 104 H36 UNL 1 -2.282 -0.333 7.741 1.00 0.00 H HETATM 105 H37 UNL 1 -1.386 1.110 8.271 1.00 0.00 H HETATM 106 H38 UNL 1 -5.173 2.008 4.829 1.00 0.00 H HETATM 107 H39 UNL 1 -3.680 2.437 3.923 1.00 0.00 H HETATM 108 H40 UNL 1 -5.559 1.678 2.376 1.00 0.00 H HETATM 109 H41 UNL 1 -5.683 0.199 3.363 1.00 0.00 H HETATM 110 H42 UNL 1 -3.938 -0.696 2.085 1.00 0.00 H HETATM 111 H43 UNL 1 -1.294 -0.397 1.584 1.00 0.00 H HETATM 112 H44 UNL 1 -2.038 -0.013 -0.004 1.00 0.00 H HETATM 113 H45 UNL 1 -1.046 2.277 0.146 1.00 0.00 H HETATM 114 H46 UNL 1 -0.329 1.828 1.751 1.00 0.00 H HETATM 115 H47 UNL 1 0.805 1.365 -0.876 1.00 0.00 H HETATM 116 H48 UNL 1 3.368 -0.576 0.457 1.00 0.00 H HETATM 117 H49 UNL 1 3.532 0.696 -1.281 1.00 0.00 H HETATM 118 H50 UNL 1 3.596 -1.919 -2.460 1.00 0.00 H HETATM 119 H51 UNL 1 3.561 -3.536 -1.682 1.00 0.00 H HETATM 120 H52 UNL 1 4.509 -2.124 -0.940 1.00 0.00 H HETATM 121 H53 UNL 1 0.242 -1.819 -1.418 1.00 0.00 H HETATM 122 H54 UNL 1 1.497 -1.115 -2.500 1.00 0.00 H HETATM 123 H55 UNL 1 1.358 -2.898 -2.432 1.00 0.00 H HETATM 124 H56 UNL 1 0.927 -2.888 0.633 1.00 0.00 H HETATM 125 H57 UNL 1 1.945 -4.031 -0.264 1.00 0.00 H HETATM 126 H58 UNL 1 1.475 -3.359 4.321 1.00 0.00 H HETATM 127 H59 UNL 1 -0.739 -7.564 1.485 1.00 0.00 H HETATM 128 H60 UNL 1 -2.330 -4.833 0.414 1.00 0.00 H HETATM 129 H61 UNL 1 -1.952 -6.588 0.052 1.00 0.00 H HETATM 130 H62 UNL 1 -1.619 -4.292 -1.971 1.00 0.00 H HETATM 131 H63 UNL 1 -1.470 -4.918 -3.914 1.00 0.00 H HETATM 132 H64 UNL 1 1.018 -6.471 -4.484 1.00 0.00 H HETATM 133 H65 UNL 1 0.491 -10.517 -7.678 1.00 0.00 H HETATM 134 H66 UNL 1 -0.421 -9.941 -9.096 1.00 0.00 H HETATM 135 H67 UNL 1 -4.508 -9.131 -6.745 1.00 0.00 H HETATM 136 H68 UNL 1 -3.464 -7.220 -3.460 1.00 0.00 H HETATM 137 H69 UNL 1 -3.437 -4.490 -4.435 1.00 0.00 H HETATM 138 H70 UNL 1 -3.935 -6.198 -1.460 1.00 0.00 H HETATM 139 H71 UNL 1 -5.127 -1.961 -1.850 1.00 0.00 H HETATM 140 H72 UNL 1 -6.662 -4.589 -3.383 1.00 0.00 H CONECT 1 2 69 70 71 CONECT 2 3 4 72 CONECT 3 73 74 75 CONECT 4 5 76 77 CONECT 5 6 78 79 CONECT 6 7 80 81 CONECT 7 8 82 83 CONECT 8 9 84 85 CONECT 9 10 86 87 CONECT 10 11 88 89 CONECT 11 12 90 91 CONECT 12 13 92 93 CONECT 13 14 94 95 CONECT 14 15 96 97 CONECT 15 16 98 99 CONECT 16 17 100 101 CONECT 17 18 102 103 CONECT 18 19 104 105 CONECT 19 20 20 21 CONECT 21 22 CONECT 22 23 106 107 CONECT 23 24 108 109 CONECT 24 25 110 CONECT 25 26 26 27 CONECT 27 28 111 112 CONECT 28 29 113 114 CONECT 29 30 115 CONECT 30 31 31 32 CONECT 32 33 34 116 CONECT 33 117 CONECT 34 35 36 37 CONECT 35 118 119 120 CONECT 36 121 122 123 CONECT 37 38 124 125 CONECT 38 39 CONECT 39 40 40 41 42 CONECT 41 126 CONECT 42 43 CONECT 43 44 44 45 46 CONECT 45 127 CONECT 46 47 CONECT 47 48 128 129 CONECT 48 49 63 130 CONECT 49 50 CONECT 50 51 61 131 CONECT 51 52 60 CONECT 52 53 53 132 CONECT 53 54 CONECT 54 55 55 60 CONECT 55 56 57 CONECT 56 133 134 CONECT 57 58 58 CONECT 58 59 135 CONECT 59 60 60 CONECT 61 62 63 136 CONECT 62 137 CONECT 63 64 138 CONECT 64 65 CONECT 65 66 66 67 68 CONECT 67 139 CONECT 68 140 END SMILES for #<Metabolite:0x00007fdb71411398>CC(C)CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=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=C1N=CN=C2N INCHI for #<Metabolite:0x00007fdb71411398>InChI=1S/C40H72N7O17P3S/c1-28(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-31(49)68-23-22-42-30(48)20-21-43-38(52)35(51)40(3,4)25-61-67(58,59)64-66(56,57)60-24-29-34(63-65(53,54)55)33(50)39(62-29)47-27-46-32-36(41)44-26-45-37(32)47/h26-29,33-35,39,50-51H,5-25H2,1-4H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t29-,33-,34-,35+,39-/m1/s1 3D Structure for #<Metabolite:0x00007fdb71411398> | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Molecular Formula | C40H72N7O17P3S | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1048.03 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1047.391826054 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(17-methyloctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(17-methyloctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=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=C1N=CN=C2N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C40H72N7O17P3S/c1-28(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-31(49)68-23-22-42-30(48)20-21-43-38(52)35(51)40(3,4)25-61-67(58,59)64-66(56,57)60-24-29-34(63-65(53,54)55)33(50)39(62-29)47-27-46-32-36(41)44-26-45-37(32)47/h26-29,33-35,39,50-51H,5-25H2,1-4H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t29-,33-,34-,35+,39-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AXKMONXYDZCRKO-ZOUGCNRJSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Fatty Acyls | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Fatty acyl thioesters | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Long-chain fatty acyl CoAs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Functional Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Expected Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
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Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Human Proteins and Enzymes | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Human Pathways | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolic Reactions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reactions
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Health Effects and Bioactivity | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Microbial Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Exposure Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Host Biospecimen and Location | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0112249 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 131819686 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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