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Showing structure for FDB001314 (Fucosterol)
131750945 -OEChem-03242319213D 78 81 0 1 0 0 0 0 0999 V2000 8.5450 0.0642 0.1896 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1845 0.3418 -0.1742 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6107 -0.7750 0.5308 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0431 -0.9215 0.0081 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7996 0.4282 0.1792 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5475 0.1635 0.5382 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5259 1.6703 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2749 0.3398 -0.3830 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3224 -1.9803 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9897 1.6427 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7305 -1.3713 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 -2.0405 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7391 0.8773 -0.0836 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3244 0.1465 -1.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9492 -0.9674 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0848 1.5457 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2665 -2.0043 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2919 0.3893 -1.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4491 -1.0575 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5928 1.4550 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0905 0.2793 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1582 0.1500 0.5014 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6977 2.3689 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2588 0.6843 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5810 0.1309 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9225 -1.2700 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4006 0.8268 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6345 -1.1901 -1.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7400 -2.1299 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1908 2.2037 1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 -0.5135 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0169 -1.1953 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8817 0.5890 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4467 0.5005 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5033 1.8873 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 2.5084 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 -2.6970 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2231 -2.5131 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9956 1.6577 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4671 2.5751 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3349 -1.7608 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -1.6758 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4096 -3.0111 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5762 -1.9892 1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7148 0.7848 -1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 1.0222 -2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 0.0154 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 -0.7270 -1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9151 1.6281 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7277 2.4844 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8028 -2.8968 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 1.3627 -2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 -0.3778 -2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2942 0.2289 -2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8513 -1.9695 0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7015 -1.1459 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8280 1.5485 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0918 2.3047 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0762 -0.8126 0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2959 0.5862 1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0591 0.1294 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 2.8957 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5002 2.5301 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6395 2.8740 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3251 1.7704 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0732 0.3175 -1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9825 0.8375 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9780 -1.8097 -0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3467 0.3829 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5999 -0.6788 -1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0325 -0.6485 -2.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8205 -2.1933 -2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7685 -1.7692 0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2760 -2.1524 1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7950 -3.1628 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3578 2.1945 2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1845 2.5937 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9103 2.8952 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 67 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 17 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 22 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 22 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 24 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 25 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 68 1 0 0 0 0 27 30 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131750945 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 555 458 506 237 429 168 557 144 90 434 28 553 103 266 89 262 278 204 356 575 248 399 7 152 298 173 360 44 549 87 154 330 78 281 62 133 20 476 349 141 539 38 174 537 521 264 37 58 488 412 212 481 275 235 80 32 371 213 29 35 363 484 490 303 40 426 42 381 116 82 471 510 353 201 472 187 287 578 290 350 125 331 132 86 530 464 147 196 45 538 189 410 428 145 137 571 14 18 362 27 285 494 50 312 146 541 59 461 163 419 238 485 240 334 234 340 309 525 323 218 247 161 570 155 55 209 568 297 518 33 411 372 99 63 559 93 114 236 56 108 51 337 268 325 377 5 354 97 367 36 170 483 305 374 104 100 10 566 254 446 258 370 107 8 574 39 424 230 111 121 511 228 260 229 95 9 117 406 384 140 26 2 456 139 128 4 11 158 277 179 333 153 522 527 72 438 175 289 205 499 547 310 77 335 482 131 548 64 3 504 178 515 13 12 573 232 375 291 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 12 0.14 15 -0.28 17 -0.29 19 0.14 22 0.28 24 0.14 25 -0.28 26 0.14 27 -0.29 30 0.14 51 0.15 67 0.4 69 0.15 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 30 hydrophobe 3 26 28 29 hydrophobe 5 13 21 24 25 26 hydrophobe 5 2 3 6 9 11 rings 6 2 3 4 5 7 10 rings 6 4 5 8 12 15 17 rings 6 8 15 16 19 20 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 07DA5C2100000001 > <PUBCHEM_MMFF94_ENERGY> 88.6468 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.844 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17821729455856573608 10050765 1 18122061996811013145 10299344 5 18344145891296641279 11135926 11 18114179723260289451 11578080 2 16986572403117586810 11724838 91 18260546732112704142 11963148 33 18272643537646755751 12166972 35 18186524319618419309 12236239 1 18273495663483812197 12838862 33 18188475957104728136 13533116 47 18337389349051647074 14251764 18 18411699897948476916 14394314 77 18411985724487565089 14849402 71 18411985797269919985 14856354 85 16343699959418273061 15142383 8 15647049374615630038 15183329 4 18336256908226143103 15461852 350 18272375290920194622 1577012 14 18412262805664336507 15840311 113 18260832627412726564 15849732 13 18060699498347322012 18335252 98 18410295830765274355 18608769 82 18408884070550930067 18681886 176 18411973689740463361 20028762 73 18343297059778394271 20105231 36 12103569718372813764 21033648 29 18338786945228292328 21130935 74 18341613690021788091 21150785 3 17988924491587779375 21267235 1 18337676317639519714 22224240 67 18186799197329645146 23081809 10 18410854339964695451 23522609 53 18194430873416586021 23559900 14 18336542836609407081 23569917 315 18335145267458613130 24771293 8 18408608075557461028 249057 3 16515409590178034854 335352 9 18334860529017712078 34797466 226 17203613705318578428 350125 39 18410292489196211601 3633792 109 18040710351517009213 397830 11 15912462732723313747 4073 2 17967820495416465954 4093350 32 17846500297130626054 4325135 7 18409727369909545135 4340502 62 18186523189761964490 5104073 3 18042409019298245216 > <PUBCHEM_SHAPE_MULTIPOLES> 611.52 24.12 2.23 1.16 16.17 0.06 -0.51 1.18 0.03 1.39 0.49 1 0.04 -1.73 > <PUBCHEM_SHAPE_SELFOVERLAP> 1265.194 > <PUBCHEM_SHAPE_VOLUME> 350.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB001314 (Fucosterol)
