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Showing structure for FDB001221 (Arbutin)
346 -OEChem-10221922543D 35 36 0 1 0 0 0 0 0999 V2000 -0.9513 -0.8245 0.3754 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8459 2.0661 0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2642 -0.5436 -1.1604 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 0.7585 0.9609 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 2.7988 -0.0937 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7973 -2.7121 1.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6541 -0.7548 -0.8129 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7877 1.2240 -0.4493 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2172 -0.2291 -0.2458 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5115 1.5382 0.3314 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0408 -1.1803 -0.4775 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4384 0.4757 0.0940 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4140 -2.6265 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 0.3830 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 -0.9567 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 1.3434 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4230 -1.3397 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1553 0.9605 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4211 -0.3811 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6594 1.4473 -1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6198 -0.3348 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 1.6253 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7126 -1.1381 -1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0989 0.5229 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5436 -3.2765 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2290 -2.9898 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9658 1.9093 0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6853 -1.3661 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 3.4603 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0186 -3.6420 1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4041 -1.7228 0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6885 2.3893 0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6185 -2.3885 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9286 1.7119 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6605 -1.7173 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 27 1 0 0 0 0 3 9 1 0 0 0 0 3 28 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 29 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 0 0 0 0 7 19 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 346 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 632 344 427 590 121 165 647 88 430 451 41 600 51 42 199 404 219 609 15 371 345 5 603 183 284 434 319 48 376 187 9 491 130 608 352 57 624 14 301 364 312 569 447 4 117 331 520 354 495 516 248 123 65 350 237 174 93 566 25 426 542 56 601 326 540 193 594 6 501 27 286 560 287 156 414 196 538 22 343 211 113 524 522 240 602 74 77 179 321 225 7 160 82 399 283 81 166 161 62 584 406 529 44 125 266 473 313 46 112 110 23 17 305 1 87 96 640 353 616 419 316 429 593 133 436 275 617 278 49 269 613 394 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.56 10 0.28 11 0.28 12 0.56 13 0.28 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.68 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 4 -0.36 5 -0.68 6 -0.68 7 -0.53 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 donor 6 1 8 9 10 11 12 rings 6 14 15 16 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0000015A00000003 > <PUBCHEM_MMFF94_ENERGY> 60.0789 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.034 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18412826884735798854 11315181 36 17418093187964517080 12173636 292 18265605490364657317 12500047 106 18409726223074012828 12788726 201 17700977647654874976 13296908 3 18342174530929592674 14790565 3 18052824646057565025 15163728 17 17098598091308048989 15196674 1 18341891887837828516 17834074 16 18413387661493329274 17870717 6 18201171953256354982 18186145 218 18040146323357900288 200 152 17489584558840864672 20645476 183 18114740439323775311 20645477 70 17632858629459514596 20681677 155 18411136892276753016 20871999 31 18409157797443627053 21267235 1 18411987974358701247 221490 88 18340492274366101258 23402539 116 18341605975917444684 23402655 69 18335986385463360540 23557571 272 18342182163144532620 23559900 14 18343294860854780728 2748010 2 18196355138516927873 2871803 45 18411131463691343630 3759504 43 18041558045223039329 4028521 119 18260539000844452501 4214541 1 18412262818153761748 474 4 17313673762612755036 4921388 177 17676494981189906107 5104073 3 18413669123880518608 559249 180 18267297639086773866 58051976 100 18410858746231798116 59755656 520 16515977968864754016 633830 44 17022912250590389744 77779 3 18411982472885292764 8809292 202 18411136948026951106 93112 12 18411698768794259592 9709674 26 18342741784551196494 > <PUBCHEM_SHAPE_MULTIPOLES> 349.93 9.36 2.56 0.84 7.42 0.26 -0.03 1.46 2.31 -2.5 -0.28 -0.2 0.19 0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 734.013 > <PUBCHEM_SHAPE_VOLUME> 194.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB001221 (Arbutin)