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Showing structure for FDB000439 (O-Methylcorypalline)
27694 -OEChem-09042102013D 32 33 0 1 0 0 0 0 0999 V2000 2.9517 -1.2107 0.2292 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7057 1.5048 -0.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2729 0.2049 -0.4009 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.9211 -1.7056 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1963 -0.8888 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1835 1.1701 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 -0.8448 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 0.5245 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5812 -1.4189 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3339 1.3066 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5708 0.8750 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7218 -0.6339 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5983 0.7278 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -1.7308 -0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2405 2.1196 0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0295 -2.2998 -0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7908 -2.4020 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0557 -1.5623 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2154 -0.4979 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3465 1.7256 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1789 1.8911 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6830 -2.4821 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2439 2.3711 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3791 0.1710 -0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6326 1.6744 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7593 1.3098 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5040 -2.1498 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6556 -0.9358 -1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8942 -2.5267 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5436 1.3618 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5066 2.7984 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1218 2.6985 0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 12 1 0 0 0 0 9 22 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 13 2 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 27694 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 3 4 6 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.36 10 -0.15 11 0.27 12 0.08 13 0.08 14 0.28 15 0.28 2 -0.36 22 0.15 23 0.15 3 -0.81 4 0.14 5 0.27 6 0.41 7 -0.14 8 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 3 cation 6 3 4 5 6 7 8 rings 6 7 8 9 10 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 00006C2E00000001 > <PUBCHEM_MMFF94_ENERGY> 58.5978 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.398 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18408601482945704365 10922523 26 18334858341829663215 10967382 1 18408603664614725097 11132069 177 18260543463510716545 11471102 20 18410571764721957021 11543360 7 16199867392426834837 11680986 33 18409172137943587938 12032990 46 18336836311745601075 12382932 28 18336542845061860313 12932764 1 17702947075001549659 13140716 1 18408038511353884259 13296908 3 18260270775936847371 13380535 21 18337118971974711560 13380535 76 18264764531530616050 13571099 22 18412547608686904405 14115302 16 17968674717351642142 14325111 11 18408322211471689973 14897335 6 18338509841473123557 14911166 2 18263930951140010854 15196674 1 18408885153098823339 15219456 202 18410013268596913043 15536298 74 18411981368640789256 16945 1 18263923233073054875 17804303 29 18336835186358577118 18175812 5 18335140882137715303 18186145 218 18259981548670534189 19026448 5 17203610389313357201 200 152 17917987244485863135 20201158 50 18339081480166815071 20645477 70 18342735200318690207 20715346 28 18334302006162859451 20871999 31 18122364401580329438 21452121 103 18341601625358193040 21501502 16 18337667619740018583 2334 1 18335986479356522554 23402655 69 18339911668013311421 23559900 14 18411981373568967180 2748010 2 18335143128173528326 29717793 49 17917419888297092253 495365 180 18060407032586262848 5104073 3 18408605868529002401 53812653 166 18269551813605904472 69090 78 18411693297095601903 7364860 26 18344146999361228392 8809292 202 18187091637215710539 9709674 26 18337111279852237003 > <PUBCHEM_SHAPE_MULTIPOLES> 291.97 6.88 2.13 0.79 2.72 0.12 0 0.81 0.54 -1.53 -0.13 -0.24 -0.02 1.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 609.296 > <PUBCHEM_SHAPE_VOLUME> 168.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000439 (O-Methylcorypalline)