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Showing structure for CHEM016919: Tribenoside
5284629 -OEChem-10091912013D 69 72 0 1 0 0 0 0 0999 V2000 0.2811 -2.5693 -0.2392 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1431 -0.2904 0.5401 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 -3.1835 -0.2113 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6139 0.9768 -0.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 -2.7077 2.7905 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6875 -0.7718 -0.8183 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0592 -1.2868 0.3175 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0822 -0.9097 1.2557 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5286 -2.2668 1.7614 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3379 -3.1557 0.5387 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3312 -0.3065 -0.8091 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5308 -0.7343 -1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 0.3035 1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 -4.0011 -1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 2.0075 -1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3835 0.4974 0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8350 -1.1849 -1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7366 3.3300 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7362 -3.9909 -2.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6235 1.6848 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3482 -0.5102 0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0187 -1.2054 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2738 4.0511 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0349 3.8381 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8281 1.8646 -0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5528 -0.3302 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7928 0.8570 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8065 -0.0639 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3312 -2.3659 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 5.2803 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 5.0673 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3128 5.7883 0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9066 -0.0831 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4314 -2.3850 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2190 -1.2437 1.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9609 -1.4369 0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7159 -0.2402 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 -2.3050 2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0468 -4.1761 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5471 -0.2596 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 -0.0478 -2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 -1.7289 -2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9354 -3.5987 3.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2950 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6933 1.2697 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 -5.0270 -1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 -3.6201 -2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6108 2.0049 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0732 1.8784 -2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0202 -0.4965 -2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6721 -2.1830 -1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6773 -4.6130 -3.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5479 -4.3618 -1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 -2.9704 -2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 2.4760 -0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 -1.4411 1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2885 3.6641 0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8311 3.2841 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0148 2.7888 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3033 -1.1152 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7305 0.9968 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5716 0.8471 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7237 -3.2607 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7719 5.8413 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3340 5.4625 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5372 6.7452 1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5195 0.8058 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6743 -3.2884 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0754 -1.2584 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 5 43 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 16 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 19 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 18 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 25 1 0 0 0 0 20 55 1 0 0 0 0 21 26 2 0 0 0 0 21 56 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 23 57 1 0 0 0 0 24 31 2 0 0 0 0 24 58 1 0 0 0 0 25 27 2 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 33 1 0 0 0 0 28 62 1 0 0 0 0 29 34 2 0 0 0 0 29 63 1 0 0 0 0 30 32 2 0 0 0 0 30 64 1 0 0 0 0 31 32 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 33 35 2 0 0 0 0 33 67 1 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5284629 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 54 25 3 52 4 35 41 24 11 30 46 29 28 22 45 37 12 57 58 21 53 8 16 49 9 50 33 43 18 20 15 56 47 10 51 60 7 39 5 59 48 38 13 55 31 14 6 36 23 26 19 27 40 32 34 2 44 42 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 50 1 -0.56 10 0.56 11 0.28 12 0.28 13 0.42 14 0.28 15 0.42 16 -0.14 17 0.42 18 -0.14 2 -0.56 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.56 43 0.4 5 -0.68 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.56 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.28 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 5 1 7 8 9 10 rings 6 16 20 21 25 26 27 rings 6 18 23 24 30 31 32 rings 6 22 28 29 33 34 35 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 35 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0050A31500000001 > <PUBCHEM_MMFF94_ENERGY> 97.7752 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.873 > <PUBCHEM_SHAPE_FINGERPRINT> 10190108 129 18341341041149584257 10462674 296 18055336188560882863 11049842 53 16743959827710106149 11421498 54 18336259076656951361 12058002 1 17677917676427434934 12160290 23 17543318603024434431 12788726 201 18337681909814079428 12857493 111 18338237064401669834 14400156 188 18115588304771340195 14849402 71 18048320234923591717 14955137 171 18265332979121388439 15081414 286 18412262848498354575 15183329 4 15626232337488004667 15444296 9 17775574122053330118 15538507 32 18194404614060352532 15840311 113 17631449141615829081 16628084 112 18334577992161758660 19315092 285 15938068043098335336 19611394 137 18042696185639672011 21987440 362 15911674288517971057 24180151 248 18200042737545284134 24771293 8 17912628396616673632 3552219 110 18114470019145343228 4258327 124 16009326421712247278 > <PUBCHEM_SHAPE_MULTIPOLES> 685.07 15.57 7.36 1.6 8.15 10.51 -0.23 -7.61 -0.76 1 0.29 -0.38 -1.48 1.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 1447.785 > <PUBCHEM_SHAPE_VOLUME> 382.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016919: Tribenoside
