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Showing structure for FDB015568 (Viridiflorol)
11996452 -OEChem-12282200293D 42 44 0 1 0 0 0 0 0999 V2000 -2.1197 1.0704 1.5327 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 0.0080 -0.5114 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0897 1.0286 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9053 1.4546 -0.8802 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2447 -0.7017 0.5383 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2733 -0.7523 0.2493 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2059 2.2547 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5449 -2.2231 0.5320 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0873 0.5591 0.1874 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3610 -1.7191 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5575 1.6767 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0793 1.3898 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 1.0782 -0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2533 -2.7557 -0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0128 -2.6244 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5472 0.2563 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3228 -0.6268 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 1.7052 -1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3968 -0.3421 1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7113 -1.2968 1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 3.2613 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 2.4154 0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1019 -2.6570 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 -1.2031 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3396 -2.2053 -1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2723 2.5108 -0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5262 1.3322 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5591 2.3670 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6752 0.6631 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1158 1.4624 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8736 2.0883 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4464 0.7918 -1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1308 0.3910 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6800 -3.7386 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3717 -2.8702 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5231 -2.3296 -0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5407 -2.1681 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1081 -3.7118 0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6343 -0.0915 -1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9757 -0.5038 0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1760 1.1473 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 1.8817 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 42 1 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 17 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11996452 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.68 12 0.09 13 0.09 17 0.1 18 0.1 2 -0.19 3 -0.19 4 -0.19 42 0.4 5 0.09 7 0.09 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 3 3 12 13 hydrophobe 5 5 6 8 10 14 rings 7 2 4 5 6 7 9 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 00B70D2400000002 > <PUBCHEM_MMFF94_ENERGY> 61.0381 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.428 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 18048066019397200105 10967382 1 18408885126738240966 11680986 33 17902776484315017696 12423570 1 9750270443031732370 13027679 85 17620468013519056776 13140716 1 18121218946270714897 13172582 1 18262797500707002864 14181834 199 18191309273293126366 1420 336 17760645167392451534 14251745 187 18270123538704518918 144361 1 18044371621672958833 14817 1 8500729594541462178 15001771 113 17255690114334854692 15309172 13 18335714874156889193 15490181 7 18410848863311856204 15775835 57 18411985771051014833 15881359 60 17751327699726608541 16945 1 18265600147340561573 193761 8 17975693892050912917 20510252 161 17908990155198995760 20511035 2 18045219332400823901 20645476 183 17315657324169222556 20905425 154 18338519616655217775 21501502 16 18120938300296532141 21524375 3 18411986874783782858 22802520 49 18126586723604019982 2334 1 18410008862066267711 23402539 116 17982723379193463246 23419403 2 17253379615219141104 23559900 14 13227757166595914911 2748010 2 18118396250703237053 5255222 1 18411693279609835964 528886 8 18335139846797395656 54338 74 17759508259399909740 63268167 104 18410012104824338609 7364860 26 18269271257746640747 81228 2 17763463215662786642 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 4 3.08 1.12 0.1 1.9 0.22 -1.51 0.01 -0.61 -0.18 -0.07 -0.19 -0.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 675.35 > <PUBCHEM_SHAPE_VOLUME> 186.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB015568 (Viridiflorol)