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Showing structure for FDB029744 (caryophyllene alcohol)
11746218 -OEChem-03262312373D 42 44 0 1 0 0 0 0 0999 V2000 0.2647 -2.4499 1.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7921 -0.7773 -0.1700 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1713 0.6763 0.2491 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6385 0.2565 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5381 -1.3400 0.3374 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1893 -1.1665 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9493 0.8613 0.3266 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3658 -0.3237 1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4345 1.7038 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9258 2.0117 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3806 -1.8469 -0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6323 0.3511 -0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8676 -0.7135 -1.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1199 0.3663 -1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6443 0.8821 0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0659 1.5087 1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8183 -0.9283 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0495 0.8924 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6845 -2.0057 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1999 -1.3452 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2025 -0.8801 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 0.0408 2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0155 2.6341 -0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3172 1.3932 -1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 2.7779 -0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7159 2.5065 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8096 -2.5708 -1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -2.4061 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -0.0902 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8612 1.1919 -1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 -0.2570 -2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5231 -1.1300 -2.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0838 -0.1407 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2637 1.4155 -1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4385 -0.0688 -2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3362 0.7968 1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7750 1.9485 0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6239 0.3994 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5306 2.3541 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6655 1.8775 2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8590 0.7900 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 -3.1345 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 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 14 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> 11746218 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 42 0.4 5 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 3 4 14 15 hydrophobe 4 2 3 4 6 rings 6 5 7 8 11 12 13 rings 7 2 3 5 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 00B33BAA00000001 > <PUBCHEM_MMFF94_ENERGY> 60.0442 > <PUBCHEM_FEATURE_SELFOVERLAP> 31.234 > <PUBCHEM_SHAPE_FINGERPRINT> 10353120 184 18265915582613132205 10863032 1 16630527362094239572 10948715 1 17702938279088122512 10980938 120 18336551517101880241 11067466 332 17967825907164578273 11132069 177 18337944688164777128 12119455 92 17773863363623274496 12326174 3 18270388408820906222 12382932 28 18410851092378894473 12423570 1 9902953751719090190 12491281 212 17560537165020151401 12524768 44 18340486677622917831 12654215 9 18188480268645543853 12716301 132 17824846634949262986 13172582 1 18334855068985676657 13571099 52 18337099146400450465 14178342 30 18410011065716469025 14817 1 10829096726805795510 15490181 8 18122915488385581821 15775835 57 17967532414816749228 15881359 60 17624698255520886038 161256 15 18268435637378269764 16945 1 18273498987213466925 18186145 218 18411422816770945341 20511035 2 17835232729359974424 20645476 183 17386292120175177542 21524375 3 18197201749595982496 21947302 44 18342464772018788150 22802520 49 18270982166585460214 230 275 18186518774145057742 2334 1 17975976788899214189 23419403 2 17625868007402471582 23493267 7 16733560320463726017 23559900 14 18338248141543975332 25 1 18339935856482995660 2748010 2 18337961215077339927 353137 74 18117574941276360716 528886 8 18341062855764341910 53812653 166 18410584980273029720 7364860 26 18269551637559730850 7832392 63 17916876716172326305 81228 2 17683817874749674035 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 4.78 2.11 1.38 2.64 0.32 -0.24 -1.55 -0.03 -0.81 0.3 -0.28 0.22 0.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 677.105 > <PUBCHEM_SHAPE_VOLUME> 183.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB029744 (caryophyllene alcohol)