Mercurial > repos > eslerm > vkmz
diff databases/bmrb-heavy_nitrogen.tsv @ 6:35b984684450 draft
planemo upload for repository https://github.com/HegemanLab/VKMZ commit 5ef8d2b36eb35ff5aad5d5e9b78c38405fc95c1a
author | eslerm |
---|---|
date | Tue, 10 Jul 2018 17:58:35 -0400 |
parents | 0b8ddf650752 |
children |
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--- a/databases/bmrb-heavy_nitrogen.tsv Thu May 31 12:06:20 2018 -0400 +++ b/databases/bmrb-heavy_nitrogen.tsv Tue Jul 10 17:58:35 2018 -0400 @@ -1,6399 +1,6076 @@ -Formula Formula_mono_iso_wt_nat -C9H10N2 148.0784681 -C7H7N3 136.0551019 -C4H13NO7P2 250.0137597 -C23H28O10 464.1682471 -C26H25N2NaO6S 518.1271717 -C23H28O11 480.1631617 -C31H54N7O17P3S 928.2302178 -C16H20O2 244.1463299 -C26H38N7O19P3S 884.0948465 -C16H20O3 260.1412445 -C16H20O4 276.1361591 -C72H101CoN18O17P+ 1597.61225 -C16H20O6 308.1259884 -C10H14N2O 180.1046829 -C24H40N7O18P3S 846.115582 -C16H20O9 356.1107322 -C62H90CoN13O15P-2 1359.537447 -C32H42O7 538.2930537 -C32H42O8 554.2879683 -C92H130N28O24S4 2166.786537 -C12H20NO10S3- 435.0225164 -C7H7NO 122.0497987 -C9H10O2 150.0680796 -C9H10O3 166.0629942 -C9H10O4 182.0579088 -C9H10O5 198.0528234 -C66H87N13O13 1282.616084 -C9H10O6 214.0477381 -C48H84N2O17 962.5710691 -C13H16N2O2 234.1152476 -C13H16N2O3 250.1101622 -C39H32O15 740.1741204 -C13H16N2O4 266.1050768 -C21H26ClN3O2 390.1624595 -C11H11NO2 190.0760135 -C13H16N2O5 282.0999914 -C11H11NO3 206.0709281 -C13H16N2O6 298.094906 -C11H11NO4 222.0658427 -C11H11NO6 254.055672 -C7H4NNaO3S 205.9779933 -C19H23NO2 298.1699139 -C19H23NO3 314.1648285 -C19H23NO4 330.1597431 -C19H23NO5 346.1546577 -C28H31N3O6 508.2123904 -C17H12ClNO2S 330.0247619 -C19H23NO6 362.1495724 -C40H68O11 724.476163 -C11H17N3O7S 338.0698253 -C22H27NO2 338.201214 -C22H27NO3 354.1961286 -C22H27NO4 370.1910433 -C29H38N2O4 480.2772275 -C2H3O2 59.01330434 -C6H15N5 162.11792 -C8H8F3N3O4S2 333.9819364 -C25H49NO4 428.363194 -C24H22N2+2 340.1712713 -C4H8O2S 120.0245002 -C26H24O5 416.1623739 -C21H26ClN3OS 406.1396156 -C14H15ClN2 248.086446 -C21H36O2 320.2715304 -C13H10Cl2 236.0159557 -C21H36O4 352.2613596 -C5H4N4 124.0317357 -C22H17ClN2 346.1020961 -C21H36O5 368.2562743 -C10H14N5+ 209.1095464 -C20H30N2O5S 412.1816126 -C43H65N5O10 816.4583178 -C14H16O10 344.0743467 -C24H47NO10S 542.2891023 -C16H22N4O3 322.1573302 -C13H10ClNO2 248.0370412 -C15H18N2 228.1410684 -C8H9N3O2 182.0605812 -C13H19N3O4 284.1286608 -C8H9N3O4 214.0504105 -C47H51NO14 854.3279902 -C16H22N4O9 418.1268179 -C46H46N2O23 996.2432056 -C28H32Cl2O10P2S2 724.0289171 -C4H8O3S 136.0194148 -C17H26N3O15P 546.1012584 -C14H21N3O2S 298.1265523 -C36H60O2 524.4593312 -C13H20ClNO 242.1203769 -C5H4O2 96.02112937 -C52H82O2 738.6314819 -C5H8N4O12 320.0020113 -C5H4O3 112.016044 -C12H18N2O 208.135983 -C15H21N3O 262.159567 -C11H8O2 172.0524295 -C11H8O3 188.0473441 -C11H8O4 204.0422587 -C11H8O5 220.0371734 -C15H10ClN3O3 318.0321736 -C11H8O6 236.032088 -C6H12N3PS 192.0400593 -CH5N3O 78.03436648 -C6H14ClNO2S 200.040412 -C51H82O21 1030.53486 -C25H30O12 522.1737264 -C51H82O23 1062.524689 -C15H18O2 230.1306798 -C15H18O3 246.1255944 -C33H24O10 580.136947 -C20H27NO11 458.1554456 -C15H18O4 262.1205091 -C20H27NO12 474.1503602 -C15H18O5 278.1154237 -C27H36F2O5 478.2530807 -C15H18O6 294.1103383 -C36H51N3O10 688.3485496 -C27H36F2O6 494.2479953 -C12H8N4O6S 340.0045943 -C15H18O7 310.1052529 -C28H52O12 580.3458771 -C15H18O8 326.1001676 -C16H20N2O9S2 450.0550914 -C15H18O9 342.0950822 -C12H15N5O3 282.1026638 -C13H15NO2 218.1073136 -C36H46O14 702.2887562 -C37H66N7O17P3S 1012.324118 -C13H15NO6 282.0869721 -C21H37ClN+ 339.2579392 -C16H25N5O6 388.165658 -C6H13NO2S 164.0637343 -C9H10N2O 164.0733827 -C19H24N8O10S3 628.0540302 -C14H21NO 220.1593492 -C19H16Cl2N2O4S 440.0148529 -C16H20NO4+ 291.1357194 -C19H24N7O8P 516.1216415 -C22H32O2 328.2402303 -C22H32O3 344.2351449 -C4H5N3O2 130.0292811 -C29H33ClN2O2 478.2171258 -C22H32O6 392.2198888 -C22H32O7 408.2148034 -C42H70O14 798.476557 -C6H11N2O4PS3 303.9559252 -C22H32O8 424.209718 -C22H32O9 440.2046326 -C11H18N2O2S 244.1029683 -C32H43N8O20P3S 992.1289952 -C31H64 436.5008021 -C6H13NO3S 180.0586489 -C12H18N4O 238.1362008 -C18H39O7P 398.2433401 -C14H8N2O 222.0577327 -C32H36N4 480.2821367 -C23H29N3O2S 414.1891526 -C5H7NO2 114.0447134 -C5H7NO3 130.039628 -C18H22NO+ 269.1666256 -C70H104O32 1456.651071 -C5H7NO4 146.0345426 -C5H7NO5 162.0294572 -C10H16Br2N2O2 355.9519228 -C10H16KNO9S2 397.9873893 -C15H22N2O17P2 566.0334401 -C7H7ClO2 158.0134572 -C17H18N2O2 284.1308976 -C21H41O7P 436.2589902 -C17H18N2O5 332.1156415 -C19H36O2 296.2715304 -C27H34O10 518.2151973 -C16H14O3 254.0942943 -C17H18N2O6 348.1105561 -C53H86O21 1058.56616 -C27H34O11 534.2101119 -C16H14O4 270.0892089 -C27H34O12 550.2050266 -C16H14O5 286.0841236 -C16H14O6 302.0790382 -C16H23N2O6 341.1496813 -C16H14O7 318.0739528 -C27H34O15 598.1897704 -C16H14O8 334.0688674 -C20H28N2O5S 410.1659625 -C27H34O16 614.184685 -C4H8N4O4 180.0426943 -C15H9I3O5 649.7584024 -C11H17N2+ 179.1326948 -C30H38O13 606.2312413 -C23H30N2O4 400.2146272 -C23H30N2O5 416.2095419 -C14H16O4S 280.0769297 -C14H12Cl2O 266.0265204 -C23H30N2O6 432.2044565 -C6H4ClNO2 157.990091 -C14H20N2O 234.1516331 -C10H12N2O3S 242.0509327 -C4H11O3PS 170.0166514 -C15H19NO2 246.1386138 -C15H19NO3 262.1335284 -C3H3ClN4O 149.987678 -C12H13N5O6S2 392.015899 -C35H42N2O9 636.2831007 -C42H70O35 1134.369764 -C12H6O2 182.0367794 -C14H21N3O6S 362.1062108 -C12H6O4 214.0266087 -C30H49N3O10S 646.3049702 -C21H36BrNO 398.1950623 -C35H34MgN4O4 602.2311871 -C18H33FeO21 641.0863752 -C16H15Cl3O2 344.0137629 -C35H28O22 800.1072226 -C35H34MgN4O5 618.2261017 -C39H41NO19 828.224313 -C41H52O18 832.3153649 -C27H31O14+ 579.1708321 -C28H26N4O3 470.1886303 -C104H172N14O30P2 2173.142392 -C21H35N9O15P2 724.1460986 -C26H33NO4 424.2379934 -C16H26N2O15P2 550.074911 -C26H33NO5 440.2329081 -C5H12N4O3 180.0790798 -C13H19NO 206.1436991 -C28H47NO4S 494.3196146 -C9H20NO2+ 175.1458902 -C3H3ClO2 105.9821571 -C20H33N3 318.2585528 -C31H33N3O6S 578.2001112 -C17H21ClFN3O4 388.1115668 -C27H4804 5165.591454 -C27H4805 5166.599279 -C43H48CoN4O16+ 939.2273227 -C16H12NO3+ 267.0782046 -C16H27NO11 410.1554456 -C23H21N2NaO6S 478.0958716 -C24H29NO10 492.1761811 -C11H17N3O 210.1282669 -C10H12N2O5S 274.040762 -C43H70N10O27P2 1230.359059 -C27H31O15+ 595.1657467 -C30H31N 406.2426849 -C18H22O11 414.1162115 -C21H26O10 438.1525971 -C21H26O12 470.1424263 -C7H9ClO6P2S 317.9283594 -C36H54O2 518.412381 -C17H10O6 310.0477381 -C24H26N2O16S 632.0943733 -C29H38O11 562.2414121 -C14H20N6O5S 390.1037978 -C6H5BrO 171.9523774 -C20H33NO 304.2532496 -C41H38N6O5S2 764.2167191 -C36H54O8 614.3818687 -C12H22O2 198.16198 -C18H34ClN2O8PS 506.1402708 -C12H22O3 214.1568946 -C12H22O4 230.1518092 -C12H22O5 246.1467238 -C16H24N2O 262.1829332 -C40H44N2O18 842.2529824 -C42H84NO8P 762.5904901 -C40H44N2O19 858.247897 -C28H40N7O18P3S 894.115582 -C42H92N10O34S5 1450.408443 -C23H36N4O5 452.2567099 -C42H71N6O31P 1192.372345 -C27H31O16+ 611.1606614 -C14H15N3 228.1177022 -C6H14INO2S 291.9760273 -C59H86CoN13O15P-6 1319.508341 -C22H26N4 350.2038864 -C16H10 202.0782503 -C5H12O4 136.0735589 -C5H12O5 152.0684735 -C12H8O2S 216.0245002 -C16H14 206.1095504 -C9H14N2O11P2 390.0013521 -C37H30O17 746.1482995 -C16H16 208.1252005 -C14H21N3O9S 410.0909547 -C9H8N2O2 178.0526473 -C17H21NO2 272.1542638 -C17H18N2S2 316.0852098 -C17H21NO3 288.1491784 -C17H21NO4 304.1440931 -C17H21NO5 320.1390077 -C9H8N2O5 226.0373912 -C6H13NO8S 260.033222 -C14H19BrN4O-2 342.0634606 -C82H56O52 1872.173762 -C20H25NO2 312.1855639 -C19H23N7O6 452.1502258 -C20H25NO4 344.1753932 -C15H21N5O13P2 546.0462833 -C43H56O17 844.3517504 -C7H15N2O8P 288.0506718 -C28H37NO9 532.2438667 -C22H26O3 338.1881947 -C26H40N7O19P3S 886.1104966 -C22H26O4 354.1831093 -C18H15ClN2O2S 360.0483459 -C22H26O5 370.1780239 -C22H26O6 386.1729386 -C25H42N7O18P3S 860.1312321 -C22H26O8 418.1627678 -C16H15FN2O4 320.095655 -C22H26O9 434.1576824 -C14H22N2O16P2 538.0385255 -C11H10N2O2 204.0682974 -C14H19N3O6S 360.0905607 -C44H55CoN4O16+ 958.2820979 -C21H26N8O6S2 558.1179511 -C21H27N5O9S2 562.1101933 -C16H24N5O8P 450.1214237 -C31H53N3O19P2 836.2659542 -C15H20N2O2 262.1465477 -C10H15N5O13P2S 511.9714038 -C25H22ClNO3 420.1258562 -C20H42O7P2 456.2405767 -C15H17I2N5O4 589.9221645 -C32H32O16S4 800.0573177 -C35H34N2O5 564.240842 -C27H32N2O8 514.2099358 -C33H61N5O9 676.432103 -C34H32ClFeN4O4 655.1342899 -C32H38N6O7S 656.2344777 -C37H50O9 638.3454832 -C21H24FN3O4 404.1661892 -C16H16N3NaO7S2 452.0238406 -C19H19ClN3NaO6S 478.0491831 -C27H21NO11 536.1084954 -C39H44N2O7 654.3089216 -C27H21NO12 552.10341 -C10H16N2O 182.1203329 -C2H8O7P2 205.9745256 -C14H19N3O7S 376.0854754 -C18H28N2O 290.2142333 -C26H32ClFO5 478.19223 -C26H44N2 386.3445192 -C5H4N2O4 158.0111764 -C53H85NO20 1056.563529 -C20H22N4O10S 514.0938032 -C22H30O 310.2296656 -C57H92O28 1224.577512 -C11H13N3O6 286.0715398 -C30H20N4O6 536.126424 -C11H13NO3 208.0865782 -C34H44O16 708.2629354 -C11H13NO4 224.0814928 -C34H44O19 756.2476792 -C19H25NO2 300.1855639 -C9H14N4O3 230.0947299 -C9H14N4O4 246.0896445 -C19H25NO3 316.1804786 -C26H20N2O 378.1516331 -C15H19Cl2N3O 330.0816223 -C19H25NO4 332.1753932 -C9H14N4O6 278.0794738 -C19H25NO5 348.1703078 -C38H40N4O2 588.3032661 -C22H29NO2 340.2168641 -C22H29NO3 356.2117787 -C32H53N2O4+ 531.3940544 -C21H36N4O5S 460.2287806 -C10H8OS3 239.9737269 -C55H75N17O13 1198.522619 -C23H22O5 378.1467238 -C23H22O6 394.1416384 -C23H22O7 410.1365531 -C22H24ClFN4O3 450.1402361 -C26H44O9 500.298533 -C18H22O5S 350.1187945 -C34H56N4O24 908.3165883 -C42H38O20 862.1956437 -C11H16N4O2 240.1154654 -C5H7N3O5 192.029675 -C48H80O18 944.5344658 -C11H11N4NaO3S 306.0330952 -C11H16N4O4 272.1052946 -C11H16N4O5 288.1002092 -C12H16N2 190.1254183 -C16H24FNO 266.1812275 -C5H10NO7P 228.0165231 -C24H39N8O18P3S 860.1078659 -C8H6N2O 148.0420826 -C11H6Cl2N2 237.9848734 -C7H11N 110.0861843 -C16H14ClN3O 302.0736445 -C12H5Cl5O 339.8783033 -C36H54O 502.4174664 -C41H69N7O8 794.5000065 -C95H146O28 1735.000064 -C40H44N4O+2 600.3385545 -C12H5Cl5 323.8833887 -C51H84O22 1048.545424 -C5H12N2O3S 182.0509327 -C51H84O23 1064.540339 -C12H16O2 192.1150298 -C25H32O13 540.1842911 -C25H32O14 556.1792057 -C12H16O3 208.1099444 -C24H51NO7P+ 497.3368008 -C12H16O4 224.104859 -C12H16O6 256.0946882 -C12H16O7 272.0896029 -C59H96O27 1236.613898 -C59H96O29 1268.603727 -C13H17NO2 220.1229637 -C28H50O 402.3861662 -C13H17NO3 236.1178783 -C13H17NO4 252.1127929 -C15H16N2O6S2 386.0390474 -C9H12N2O 166.0890328 -C9H12N2S 182.0661889 -C19H39N5O7 454.2701231 -C10H13O10P 324.0246331 -C27H40O2 396.3028305 -C15H12N2O2 254.0839474 -C27H40O3 412.2977452 -C15H18Cl3NO 334.0424322 -C15H12N2O3 270.078862 -C41H65NO10 732.4578822 -C27H40O4 428.2926598 -C27H40O6 460.282489 -C18H28N6O 350.2146689 -C21H41N5O7 480.2857732 -C21H41N5O8 496.2806878 -C19H22N2O2 312.1621977 -C19H22N2O3 328.1571124 -C2H5AsO5 183.9352947 -C8H12ClN7O 264.05843 -CH4N2O2 78.02134717 -C45H75NO17 902.5005349 -C42H72O14 800.492207 -C28H47N5O18 746.2767842 -C13H13N5O5S2 388.0209844 -C4H10N2O2 120.0682974 -C4H10N2O3 136.063212 -C33H47N5O8S 678.2997087 -C35H44N2O10 654.2936654 -C11H21N 168.1644346 -C33H68 464.5321022 -C45H74N7O20P3S 1164.371462 -C5H9NO2 116.0603634 -C6H2Cl2O4 207.933014 -C13H10ClN3O4S2 373.9712296 -C5H9NO3 132.0552781 -C5H9NO4 148.0501927 -C5H9NO5 164.0451073 -C16H11ClN4 298.0553637 -C29H40N8O5 588.2884456 -C11H14NO4P 256.0630793 -C20H28N10O21P4 878.008443 -C9H23NO3PS+ 257.1101121 -C7H14O 114.1044651 -C24H14O11 478.0536113 -C17H30N2O12S 488.1460149 -C13H12O2 200.0837296 -C13H12O3 216.0786443 -C16H14F3N5O 354.1002192 -C13H12O4 232.0735589 -C11H22O 170.1670653 -C19H25N3O8 426.1552695 -C41H71NO4 642.5353447 -C13H12O8 296.0532174 -C27H36O15 600.2054205 -C43H73O6P 716.5144766 -C26H31Cl2N5O3 536.1655698 -C8H13N3O4S 250.0537813 -C9H12NO6P 262.0372585 -C14H22N2O 236.1672831 -C11H14NO6+ 257.0785985 -C12H25NaO4S 288.1371247 -C30H27O13+ 595.1446174 -C14H21NO11 380.1084954 -C42H72O36 1152.380329 -C10H15N4O13P3 495.9729857 -C36H46N16Na4O21S6 1338.046404 -C6H6O2S 142.0088501 -C18H21N5O5 392.1394433 -CH3NO2 62.01341324 -C15H18N4O5 338.1158593 -C27H35N9O15P2 796.1460986 -C10H12N4O4S 288.0460652 -C33H50N4O6S 634.3332456 -C11H14NO6P 288.0529086 -C26H35NO4 426.2536435 -C19H23N4O6PS 470.0957313 -C23H16O5 372.0997736 -C26H38O4 414.2770097 -C10H18N5O20P5 687.9084951 -C6H8N2O4S2 237.9866179 -C33H42N4O6 594.2985747 -C29H42N7O18P3S 908.1312321 -C28H44N7O17P3S 882.1519675 -C64H67O41+ 1491.315228 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