Mercurial > repos > eslerm > vkmz
diff databases/bmrb-heavy_carbon.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_carbon.tsv Thu May 31 12:06:20 2018 -0400 +++ b/databases/bmrb-heavy_carbon.tsv Tue Jul 10 17:58:35 2018 -0400 @@ -1,6399 +1,6088 @@ -Formula Formula_mono_iso_wt_nat -C9H10N2 155.1145919 -C7H7N3 140.0874811 -C4H13NO7P2 253.0301441 -C23H28O10 487.2454084 -C26H25N2NaO6S 542.2203277 -C23H28O11 503.240323 -C31H54N7O17P3S 952.3549735 -C16H20O2 260.2000073 -C26H38N7O19P3S 903.2028281 -C16H20O3 276.1949219 -C16H20O4 292.1898365 -C72H101CoN18O17P+ 1651.90717 -C16H20O6 324.1796658 -C10H14N2O 188.1441615 -C24H40N7O18P3S 863.2168538 -C16H20O9 372.1644096 -C62H90CoN13O15P-2 1408.783993 -C32H42O7 570.4004085 -C32H42O8 586.3953231 -C92H130N28O24S4 2231.178205 -C12H20NO10S3- 446.0657396 -C7H7NO 128.0762477 -C9H10O2 159.0982731 -C9H10O3 175.0931877 -C9H10O4 191.0881024 -C9H10O5 207.083017 -C66H87N13O13 1335.876049 -C9H10O6 223.0779316 -C48H84N2O17 1008.738032 -C13H16N2O2 245.1647907 -C13H16N2O3 261.1597053 -C39H32O15 779.304959 -C13H16N2O4 277.1546199 -C21H26ClN3O2 408.2418064 -C11H11NO2 200.1158818 -C13H16N2O5 293.1495345 -C11H11NO3 216.1107964 -C13H16N2O6 309.1444491 -C11H11NO4 232.1057111 -C11H11NO6 264.0955403 -C7H4NNaO3S 212.0044422 -C19H23NO2 316.2366209 -C19H23NO3 332.2315355 -C19H23NO4 348.2264502 -C19H23NO5 364.2213648 -C28H31N3O6 533.3152212 -C17H12ClNO2S 346.0847593 -C19H23NO6 380.2162794 -C40H68O11 764.6103565 -C11H17N3O7S 346.1156238 -C22H27NO2 359.2779855 -C22H27NO3 375.2729002 -C22H27NO4 391.2678148 -C29H38N2O4 507.380448 -C2H3O2 61.02001402 -C6H15N5 163.1528745 -C8H8F3N3O4S2 339.0176704 -C25H49NO4 452.45003 -C24H22N2+2 362.2577177 -C4H8O2S 124.0379195 -C26H24O5 442.2495997 -C21H26ClN3OS 424.2189625 -C14H15ClN2 260.1393439 -C21H36O2 341.341982 -C13H10Cl2 249.0595686 -C21H36O4 373.3318112 -C5H4N4 125.0603703 -C22H17ClN2 366.1818327 -C21H36O5 389.3267259 -C10H14N5+ 214.1579203 -C20H30N2O5S 430.2546395 -C43H65N5O10 854.6174014 -C14H16O10 358.1213145 -C24H47NO10S 565.3725835 -C16H22N4O3 334.222868 -C13H10ClNO2 260.0836192 -C15H18N2 241.1973212 -C8H9N3O2 187.0963153 -C13H19N3O4 294.181169 -C8H9N3O4 219.0861445 -C47H51NO14 900.4886327 -C16H22N4O9 430.1923557 -C46H46N2O23 1040.403458 -C28H32Cl2O10P2S2 752.1228525 -C4H8O3S 140.0328342 -C17H26N3O15P 560.1671859 -C14H21N3O2S 309.1824154 -C36H60O2 560.5801053 -C13H20ClNO 254.1669549 -C5H4O2 101.0379036 -C52H82O2 790.8059334 -C5H8N4O12 321.0306459 -C5H4O3 117.0328182 -C12H18N2O 218.1821713 -C15H21N3O 274.2187849 -C11H8O2 183.0893327 -C11H8O3 199.0842473 -C11H8O4 215.079162 -C11H8O5 231.0740766 -C15H10ClN3O3 330.0913915 -C11H8O6 247.0689912 -C6H12N3PS 195.0690836 -CH5N3O 76.04661664 -C6H14ClNO2S 205.0635061 -C51H82O21 1081.705956 -C25H30O12 547.2575974 -C51H82O23 1113.695786 -C15H18O2 245.1810024 -C15H18O3 261.175917 -C33H24O10 613.2476566 -C20H27NO11 477.2255075 -C15H18O4 277.1708316 -C20H27NO12 493.2204221 -C15H18O5 293.1657463 -C27H36F2O5 505.3436613 -C15H18O6 309.1606609 -C36H51N3O10 721.478219 -C27H36F2O6 521.3385759 -C12H8N4O6S 348.0567128 -C15H18O7 325.1555755 -C28H52O12 608.4398126 -C15H18O8 341.1504901 -C16H20N2O9S2 464.114699 -C15H18O9 357.1454047 -C12H15N5O3 289.1577474 -C13H15NO2 230.1538916 -C36H46O14 738.4095303 -C37H66N7O17P3S 1042.469003 -C13H15NO6 294.1335501 -C21H37ClN+ 359.3313559 -C16H25N5O6 399.234161 -C6H13NO2S 169.0868284 -C9H10N2O 171.1095065 -C19H24N8O10S3 639.141493 -C14H21NO 233.209282 -C19H16Cl2N2O4S 457.084525 -C16H20NO4+ 306.192362 -C19H24N7O8P 528.2061392 -C22H32O2 350.3140367 -C22H32O3 366.3089513 -C4H5N3O2 131.0515958 -C29H33ClN2O2 505.3203463 -C22H32O6 414.2936952 -C22H32O7 430.2886098 -C42H70O14 840.6174601 -C6H11N2O4PS3 307.9819845 -C22H32O8 446.2835244 -C22H32O9 462.2784391 -C11H18N2O2S 253.1458017 -C32H43N8O20P3S 1016.260071 -C31H64 467.604802 -C6H13NO3S 185.081743 -C12H18N4O 246.1883193 -C18H39O7P 416.3037272 -C14H8N2O 234.1106306 -C32H36N4 508.401352 -C23H29N3O2S 434.2752092 -C5H7NO2 118.0644527 -C5H7NO3 134.0593673 -C18H22NO+ 286.2299778 -C70H104O32 1526.88591 -C5H7NO4 150.0542819 -C5H7NO5 166.0491965 -C10H16Br2N2O2 363.9914013 -C10H16KNO9S2 407.0239028 -C15H22N2O17P2 579.0896929 -C7H7ClO2 165.036941 -C17H18N2O2 299.1938601 -C21H41O7P 457.3294418 -C17H18N2O5 347.1786039 -C19H36O2 315.3352723 -C27H34O10 545.3057779 -C16H14O3 270.1479717 -C17H18N2O6 363.1735186 -C53H86O21 1111.743966 -C27H34O11 561.3006926 -C16H14O4 286.1428863 -C27H34O12 577.2956072 -C16H14O5 302.137801 -C16H14O6 318.1327156 -C16H23N2O6 355.2092889 -C16H14O7 334.1276302 -C27H34O15 625.280351 -C16H14O8 350.1225448 -C20H28N2O5S 428.2389895 -C27H34O16 641.2752657 -C4H8N4O4 180.0679741 -C15H9I3O5 664.808725 -C11H17N2+ 188.1755282 -C30H38O13 636.3318864 -C23H30N2O4 421.2977187 -C23H30N2O5 437.2926334 -C14H16O4S 294.1238974 -C14H12Cl2O 280.0734882 -C23H30N2O6 453.287548 -C6H4ClNO2 163.0131851 -C14H20N2O 246.204531 -C10H12N2O3S 250.0904113 -C4H11O3PS 174.0300708 -C15H19NO2 260.1919014 -C15H19NO3 276.186816 -C3H3ClN4O 149.009603 -C12H13N5O6S2 399.0709826 -C35H42N2O9 669.4064503 -C42H70O35 1176.510667 -C12H6O2 194.0770375 -C14H21N3O6S 373.1620738 -C12H6O4 226.0668667 -C30H49N3O10S 673.4145106 -C21H36BrNO 418.268479 -C35H34MgN4O4 633.3604668 -C18H33FeO21 659.1467623 -C16H15Cl3O2 360.0674403 -C35H28O22 835.2246419 -C35H34MgN4O5 649.3553814 -C39H41NO19 866.3581168 -C41H52O18 873.4529132 -C27H31O14+ 606.2614127 -C28H26N4O3 494.2944262 -C104H172N14O30P2 2263.532806 -C21H35N9O15P2 736.2432361 -C26H33NO4 449.3281843 -C16H26N2O15P2 564.1345186 -C26H33NO5 465.323099 -C5H12N4O3 181.1077145 -C13H19NO 218.1902771 -C28H47NO4S 521.4165152 -C9H20NO2+ 183.1790489 -C3H3ClO2 108.9922216 -C20H33N3 335.3345448 -C31H33N3O6S 606.3130065 -C17H21ClFN3O4 402.1774943 -C27H4804 5192.682035 -C27H4805 5193.68986 -C43H48CoN4O16+ 978.3834412 -C16H12NO3+ 282.1348471 -C16H27NO11 425.2120881 -C23H21N2NaO6S 499.178963 -C24H29NO10 515.2596623 -C11H17N3O 218.1740654 -C10H12N2O5S 282.0802406 -C43H70N10O27P2 1263.532968 -C27H31O15+ 622.2563274 -C30H31N 435.3462951 -C18H22O11 432.1765986 -C21H26O10 459.2230486 -C21H26O12 491.2128779 -C7H9ClO6P2S 324.9518433 -C36H54O2 554.5331551 -C17H10O6 327.1047703 -C24H26N2O16S 654.1808196 -C29H38O11 591.3387024 -C14H20N6O5S 398.1685562 -C6H5BrO 177.9725064 -C20H33NO 323.3233114 -C41H38N6O5S2 799.3720581 -C36H54O8 650.5026429 -C12H22O2 210.202238 -C18H34ClN2O8PS 522.2065881 -C12H22O3 226.1971526 -C12H22O4 242.1920672 -C12H22O5 258.1869819 -C16H24N2O 276.2425408 -C40H44N2O18 880.3931061 -C42H84NO8P 803.7343584 -C40H44N2O19 896.3880208 -C28H40N7O18P3S 915.2302732 -C42H92N10O34S5 1482.578997 -C23H36N4O5 471.3457316 -C42H71N6O31P 1228.531039 -C27H31O16+ 638.251242 -C14H15N3 239.1735652 -C6H14INO2S 296.9991214 -C59H86CoN13O15P-6 1365.744823 -C22H26N4 368.2895533 -C16H10 218.1319277 -C5H12O4 141.0903331 -C5H12O5 157.0852477 -C12H8O2S 228.0647582 -C16H14 222.1632279 -C9H14N2O11P2 397.0374759 -C37H30O17 783.2724285 -C16H16 224.1788779 -C14H21N3O9S 421.1468177 -C9H8N2O2 185.0887711 -C17H21NO2 288.2142612 -C17H18N2S2 331.1481722 -C17H21NO3 304.2091758 -C17H21NO4 320.2040904 -C17H21NO5 336.199005 -C9H8N2O5 233.0735149 -C6H13NO8S 265.0563161 -C14H19BrN4O-2 352.1222887 -C82H56O52 1954.448859 -C20H25NO2 331.2556258 -C19H23N7O6 464.2347234 -C20H25NO4 363.2454551 -C15H21N5O13P2 556.1114314 -C43H56O17 887.4960084 -C7H15N2O8P 293.0800858 -C28H37NO9 559.3407673 -C22H26O3 360.2620011 -C26H40N7O19P3S 905.2184781 -C22H26O4 376.2569158 -C18H15ClN2O2S 376.1146632 -C22H26O5 392.2518304 -C22H26O6 408.246745 -C25H42N7O18P3S 878.2358587 -C22H26O8 440.2365742 -C16H15FN2O4 334.1552626 -C22H26O9 456.2314889 -C14H22N2O16P2 550.0914234 -C11H10N2O2 213.1111308 -C14H19N3O6S 371.1464238 -C44H55CoN4O16+ 998.4415712 -C21H26N8O6S2 571.2121236 -C21H27N5O9S2 578.1954705 -C16H24N5O8P 461.1899267 -C31H53N3O19P2 864.3788495 -C15H20N2O2 275.2028005 -C10H15N5O13P2S 517.0197777 -C25H22ClNO3 444.2126922 -C20H42O7P2 476.3076735 -C15H17I2N5O4 599.9873126 -C32H32O16S4 832.1646726 -C35H34N2O5 597.3641915 -C27H32N2O8 539.3064466 -C33H61N5O9 704.5576382 -C34H32ClFeN4O4 685.2602148 -C32H38N6O7S 682.3596231 -C37H50O9 675.4696122 -C21H24FN3O4 422.2455361 -C16H16N3NaO7S2 465.0864133 -C19H19ClN3NaO6S 494.1218203 -C27H21NO11 562.2020411 -C39H44N2O7 691.4456905 -C27H21NO12 578.1969558 -C10H16N2O 190.1598115 -C2H8O7P2 207.9812353 -C14H19N3O7S 387.1413384 -C18H28N2O 306.2805506 -C26H32ClFO5 504.2794558 -C26H44N2 410.4376752 -C5H4N2O4 161.0338808 -C53H85NO20 1108.744301 -C20H22N4O10S 530.1727604 -C22H30O 332.303472 -C57H92O28 1281.768738 -C11H13N3O6 294.1173384 -C30H20N4O6 562.2389295 -C11H13NO3 218.1264465 -C34H44O16 742.3769999 -C11H13NO4 234.1213611 -C34H44O19 790.3617437 -C19H25NO2 318.252271 -C9H14N4O3 235.1367839 -C9H14N4O4 251.1316985 -C19H25NO3 334.2471856 -C26H20N2O 402.2447891 -C15H19Cl2N3O 342.1408402 -C19H25NO4 350.2421002 -C9H14N4O6 283.1215277 -C19H25NO5 366.2370148 -C38H40N4O2 622.4426104 -C22H29NO2 361.2936356 -C22H29NO3 377.2885502 -C32H53N2O4+ 561.5073394 -C21H36N4O5S 477.3110926 -C10H8OS3 250.0072753 -C55H75N17O13 1236.757542 -C23H22O5 401.2238851 -C23H22O6 417.2187997 -C23H22O7 433.2137143 -C22H24ClFN4O3 468.225903 -C26H44O9 526.3857588 -C18H22O5S 368.1791816 -C34H56N4O24 938.4425132 -C42H38O20 904.3365468 -C11H16N4O2 247.164229 -C5H7N3O5 194.0553445 -C48H80O18 992.695498 -C11H11N4NaO3S 313.0818588 -C11H16N4O4 279.1540582 -C11H16N4O5 295.1489729 -C12H16N2 200.1716066 -C16H24FNO 281.23787 -C5H10NO7P 232.0362624 -C24H39N8O18P3S 876.2121028 -C8H6N2O 154.0748515 -C11H6Cl2N2 247.0277068 -C7H11N 116.1126332 -C16H14ClN3O 315.1362172 -C12H5Cl5O 351.9185614 -C36H54O 538.5382405 -C41H69N7O8 828.6583106 -C95H146O28 1830.318774 -C40H44N4O+2 636.4846084 -C12H5Cl5 335.9236468 -C51H84O22 1099.716521 -C5H12N2O3S 185.0736371 -C51H84O23 1115.711436 -C12H16O2 204.1552878 -C25H32O13 565.2681621 -C25H32O14 581.2630767 -C12H16O3 220.1502024 -C24H51NO7P+ 520.420282 -C12H16O4 236.1451171 -C12H16O6 268.1349463 -C12H16O7 284.1298609 -C59H96O27 1295.811833 -C59H96O29 1327.801663 -C13H17NO2 232.1695417 -C28H50O 430.4801017 -C13H17NO3 248.1644563 -C13H17NO4 264.1593709 -C15H16N2O6S2 399.0953002 -C9H12N2O 173.1251566 -C9H12N2S 189.1023126 -C19H39N5O7 468.3486906 -C10H13O10P 334.0581815 -C27H40O2 423.3934111 -C15H12N2O2 267.1402002 -C27H40O3 439.3883258 -C15H18Cl3NO 348.0957199 -C15H12N2O3 283.1351148 -C41H65NO10 772.5983957 -C27H40O4 455.3832404 -C27H40O6 487.3730696 -C18H28N6O 362.2928466 -C21H41N5O7 496.3710503 -C21H41N5O8 512.3659649 -C19H22N2O2 329.2318699 -C19H22N2O3 345.2267845 -C2H5AsO5 185.9420043 -C8H12ClN7O 265.1060245 -CH4N2O2 77.03063222 -C45H75NO17 946.6544677 -C42H72O14 842.6331102 -C28H47N5O18 769.3855452 -C13H13N5O5S2 396.0794228 -C4H10N2O2 122.0876469 -C4H10N2O3 138.0825615 -C33H47N5O8S 706.4252438 -C35H44N2O10 687.417015 -C11H21N 178.2043029 -C33H68 497.6428118 -C45H74N7O20P3S 1202.543186 -C5H9NO2 120.0801027 -C6H2Cl2O4 213.953143 -C13H10ClN3O4S2 384.0237378 -C5H9NO3 136.0750173 -C5H9NO4 152.069932 -C5H9NO5 168.0648466 -C16H11ClN4 310.1209015 -C29H40N8O5 609.4094567 -C11H14NO4P 266.1029477 -C20H28N10O21P4 888.1051908 -C9H23NO3PS+ 265.1432708 -C7H14O 121.1279489 -C24H14O11 502.1341274 -C17H30N2O12S 503.2089774 -C13H12O2 213.1273425 -C13H12O3 229.1222571 -C16H14F3N5O 365.1687221 -C13H12O4 245.1171718 -C11H22O 181.2039685 -C19H25N3O8 442.2279067 -C41H71NO4 682.6758581 -C13H12O8 309.0968303 -C27H36O15 627.2960011 -C43H73O6P 759.6587346 -C26H31Cl2N5O3 557.2676211 -C8H13N3O4S 255.0895153 -C9H12NO6P 270.0704172 -C14H22N2O 248.2201811 -C11H14NO6+ 267.1184668 -C12H25NaO4S 300.1773827 -C30H27O13+ 625.2452625 -C14H21NO11 393.1584283 -C42H72O36 1194.521232 -C10H15N4O13P3 502.0183945 -C36H46N16Na4O21S6 1358.21462 -C6H6O2S 148.0289792 -C18H21N5O5 405.2146559 -CH3NO2 62.01973318 -C15H18N4O5 349.1780423 -C27H35N9O15P2 814.2633651 -C10H12N4O4S 294.091474 -C33H50N4O6S 663.4558157 -C11H14NO6P 298.0927769 -C26H35NO4 451.3438344 -C19H23N4O6PS 485.1713336 -C23H16O5 395.1769349 -C26H38O4 440.3642355 -C10H18N5O20P5 692.956869 -C6H8N2O4S2 242.0126772 -C33H42N4O6 623.4211447 -C29H42N7O18P3S 930.2492781 -C28H44N7O17P3S 903.2666587 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