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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB005482 (Glycosides)
637579 -OEChem-03252318113D 85 90 0 1 0 0 0 0 0999 V2000 3.4334 -0.6774 1.2715 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9337 -0.7810 0.8785 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 -0.2126 -2.7465 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 -1.1996 -1.8001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 2.6782 -2.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3850 0.7337 -0.8831 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2770 -2.4664 -0.7563 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7736 -1.1411 -0.8534 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6948 -3.9714 0.8845 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9787 1.9505 1.1101 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1268 -0.2550 2.3325 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8808 -1.9114 0.9511 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4128 0.4973 -0.4493 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0063 1.1833 0.8398 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4674 0.7480 1.0683 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3659 1.1047 -0.1454 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0960 0.9578 -0.6957 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9214 0.6369 0.6120 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3720 0.6527 -1.6775 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8583 0.3477 -1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7866 0.7571 0.3852 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1298 0.9188 2.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2257 1.3823 2.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3267 1.3245 1.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7711 0.2187 -1.9044 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7142 1.1491 1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4126 0.9850 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1345 2.4793 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3866 2.6268 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2771 0.4944 -2.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 0.2619 -0.7319 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2529 -0.6584 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0476 -1.0697 -0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0341 -1.6857 1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2986 -0.0290 -0.0940 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6858 -2.8472 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4619 0.8891 0.2932 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5663 0.1226 1.0251 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7186 -1.9512 -0.1480 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9554 -1.1191 0.2179 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0799 -3.1244 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3685 -0.5826 -0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 2.2680 0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 1.6551 -2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9642 -0.7369 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4656 0.5866 -2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5446 1.3953 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 1.4754 2.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 -0.1415 2.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 0.9188 3.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0202 2.4550 2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8929 1.0399 2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4025 2.4146 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 0.4933 -2.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2615 2.0862 2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 0.4210 2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 2.0678 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 0.7128 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2903 3.0954 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1414 2.8646 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7823 3.2396 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0318 2.8062 -1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4019 3.0300 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7112 -0.1499 -2.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 1.5195 -2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0636 -0.8210 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1465 -0.8526 2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4114 -0.9322 1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 -1.1224 -2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9722 -1.4837 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5092 -0.9398 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0119 -0.5556 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 2.6045 -2.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5208 -1.7265 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8010 -0.3940 0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8863 1.3388 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4385 0.7656 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2398 -2.3667 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4535 -0.7876 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2709 2.3992 0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1775 -3.6782 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7713 -3.8163 -0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5350 -2.7729 -1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3429 -0.8213 2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4476 -2.1821 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 67 1 0 0 0 0 2 18 1 0 0 0 0 2 68 1 0 0 0 0 3 19 1 0 0 0 0 3 69 1 0 0 0 0 4 25 1 0 0 0 0 4 70 1 0 0 0 0 5 28 1 0 0 0 0 5 73 1 0 0 0 0 6 31 1 0 0 0 0 6 35 1 0 0 0 0 7 33 1 0 0 0 0 7 36 1 0 0 0 0 8 35 1 0 0 0 0 8 39 1 0 0 0 0 9 36 2 0 0 0 0 10 37 1 0 0 0 0 10 80 1 0 0 0 0 11 38 1 0 0 0 0 11 84 1 0 0 0 0 12 40 1 0 0 0 0 12 85 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 17 28 1 0 0 0 0 18 24 1 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 26 1 0 0 0 0 21 32 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 30 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 31 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 36 1 0 0 0 0 34 74 1 0 0 0 0 35 37 1 0 0 0 0 35 75 1 0 0 0 0 37 38 1 0 0 0 0 37 76 1 0 0 0 0 38 40 1 0 0 0 0 38 77 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 78 1 0 0 0 0 40 79 1 0 0 0 0 41 81 1 0 0 0 0 41 82 1 0 0 0 0 41 83 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 637579 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 7 11 9 10 12 3 8 5 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.68 10 -0.68 11 -0.68 12 -0.68 15 0.28 18 0.28 19 0.28 2 -0.68 21 0.14 25 0.28 28 0.28 3 -0.68 31 0.28 32 -0.28 33 0.42 34 -0.14 35 0.56 36 0.71 37 0.28 38 0.28 39 0.28 4 -0.68 40 0.28 5 -0.68 6 -0.56 67 0.4 68 0.4 69 0.4 7 -0.43 70 0.4 73 0.4 74 0.15 8 -0.56 80 0.4 84 0.4 85 0.4 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 25 1 1 acceptor 1 1 donor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 acceptor 1 9 acceptor 5 15 16 21 23 26 rings 5 7 32 33 34 36 rings 6 13 14 15 16 19 20 rings 6 13 14 17 18 22 24 rings 6 17 18 25 27 30 31 rings 6 8 35 37 38 39 40 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 41 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 15 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0009BA8B00000001 > <PUBCHEM_MMFF94_ENERGY> 165.8636 > <PUBCHEM_FEATURE_SELFOVERLAP> 127.058 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17346317141659475625 11456790 92 17060619980084300210 11534866 41 17775011202144529127 11607047 74 17679313124071218285 117089 54 17628082188284310670 12166972 35 18260831501145201908 12539765 74 8574437546932788713 13617811 41 13190342374907780326 13782708 43 18412536604943716940 13811026 1 17775569732744439245 14747282 305 18261669269024010347 14856354 85 18341613776569382831 14931854 50 14996282487860748882 15131766 46 17771332352292109408 15183329 4 16515402980423748675 15352257 5 18408602556598221459 15475509 35 18340759352913661890 1577012 14 16271917259829153212 16728433 281 12613292254629423103 16991971 28 17095529504483744499 16994733 274 8646769988981304727 19301679 30 17559401254320131598 19841028 212 18341611461508969458 2026 5 17897155824673736162 20511986 3 13183019601464840181 21033648 29 12895063055247714196 21130935 74 18342171189260485203 21344244 181 17894632548049675506 21362857 166 16226317124323634362 21781051 124 17775295992661145710 21792934 111 16056605304972331785 21792938 703 17603879952743855827 21814621 53 18340753867291138616 23559900 14 15719685332949647660 23569943 247 18118116974803030378 23576562 1 12902130720233784971 3178227 256 16630527362083651288 34797466 226 17894348895978115260 3504750 166 18410571782883177365 397638 26 15841551877636340279 4093350 32 18114463440320782996 4149490 64 18411971478449666738 4340502 62 17561084726021433276 45377200 153 17749964361539056531 4616759 239 16630254662912634515 504579 68 15140965058069740627 5104073 3 16199286854450227390 6058803 2 15838141325215534748 6328613 192 9007057968129897019 70251023 43 18260546698254522052 9831232 110 18334853866822368206 > <PUBCHEM_SHAPE_MULTIPOLES> 773.33 23.94 2.81 2.14 28.78 2.13 -0.28 17.9 7.74 -2.59 0.08 -0.56 -0.57 -0.65 > <PUBCHEM_SHAPE_SELFOVERLAP> 1670.109 > <PUBCHEM_SHAPE_VOLUME> 416.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB005482 (Glycosides)
