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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB014799 (Nootkatone)
20797 -OEChem-09292116493D 38 39 0 1 0 0 0 0 0999 V2000 4.1647 -1.0164 0.7317 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4202 0.4973 -0.4214 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9960 0.7630 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 1.3461 0.3963 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7576 -0.9954 -0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 -0.2149 -0.2915 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3293 -1.9766 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6565 -1.6577 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 0.8865 -1.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 0.9200 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 -1.4636 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3368 2.8640 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 -0.5535 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3886 0.0938 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5228 0.4763 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5336 0.0312 1.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3154 1.7850 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9161 0.7230 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2824 1.1452 1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2101 -0.1005 -1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 -1.9585 -1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0442 -3.0047 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4215 -2.3553 -0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 -1.8407 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 0.2615 -2.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1040 1.9222 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 0.7822 -2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 1.4615 0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2005 1.1364 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1551 -2.5270 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0271 3.3841 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5853 3.1734 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3303 3.2206 0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2669 1.3743 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7394 -0.3352 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4413 0.6876 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4857 0.2581 2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7204 -0.2469 2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 20797 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 14 16 11 3 19 9 17 13 21 18 10 6 4 8 15 12 7 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.57 10 0.06 11 -0.14 13 0.49 14 -0.28 15 0.14 16 -0.3 2 0.14 30 0.15 37 0.15 38 0.15 5 -0.28 6 0.14 7 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 6 2 3 5 6 7 8 rings 6 2 4 5 10 11 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0000513D00000001 > <PUBCHEM_MMFF94_ENERGY> 36.0608 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.243 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18411420587688089411 10967382 1 18412543189155072246 10980938 120 18411418444784251848 11086676 242 18334010571441754586 11132069 177 18340759390914031754 11471102 20 18411414012045680085 11471102 22 18336275565104907323 12011746 2 18340768148220265310 12251169 10 18411980260607980690 12382932 28 18341615940267782571 12403260 363 18341604928562511685 124424 183 17967811622462047867 12491281 212 18271251645570638346 12507560 14 18271802406412206604 12716301 132 17608054660211599500 13132413 78 18271808973454378864 13134695 92 18334289855616249437 13140716 1 18340488988051696179 13380535 76 18272088301237617943 13922767 16 18410290290067058109 14251717 144 18342453721141905519 14993402 34 18342178855945738118 15309172 13 18342178856077866675 15375462 189 18187076231368395618 15501101 241 18260265265514814764 15653759 3 17385729097307487123 15775835 57 18339650056347740693 16945 1 18411982455346747006 17804303 29 18407763637747123478 17844478 74 17894907404280783078 18175812 5 18113054943711676367 18186145 218 18130238120147224629 18511873 20 18343862238233486970 192875 21 17989200452275089593 200 152 18060408128430547463 20511035 2 18118415161344046863 20671657 1 18268434718413757776 21029758 27 18260554398655629916 21501502 16 18197212761681184742 21637258 2 15936402338832633882 22094290 62 18341614870783918112 22892500 29 18412252956877520173 23184049 59 18410573980867059355 2334 1 17981042230103721295 23402539 116 16988550300282493093 23463225 33 18410292535970924520 23493267 7 16444173228056975773 23559900 14 17985566657120287372 2748010 2 17981045206584707446 568465 68 17968678050135364355 57426455 70 18410013195814577754 69090 78 18341886407639010919 74978 22 18269837678012395383 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 6.44 2.11 1.16 3.34 0.55 0.15 -0.07 -1.83 -1.24 0.05 0.47 0.16 -0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 667.603 > <PUBCHEM_SHAPE_VOLUME> 184.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB014799 (Nootkatone)