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Showing structure for FDB011100 (Calamensesquiterpinenol)
75250012 -OEChem-03252311173D 41 43 0 1 0 0 0 0 0999 V2000 -0.8011 0.7700 -2.4835 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 0.0156 0.7332 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0188 0.2457 -0.0859 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3674 -1.1447 -0.3376 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9836 1.3037 0.5496 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3697 0.9052 1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5083 -0.1251 0.0538 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7423 1.3000 -1.1739 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1954 -1.2014 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6385 1.8808 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1059 -2.0329 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 -1.4536 0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8316 0.0327 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 2.3241 1.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4125 0.9112 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7548 -1.2715 -1.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 -2.4599 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 -1.5055 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2751 0.2399 2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9266 1.7940 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9089 -0.3189 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 2.1065 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 1.6541 -1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5558 2.9742 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6276 -2.0093 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1399 -3.0784 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2605 -2.1349 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7616 -1.3210 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0838 3.2168 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6432 2.6468 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 1.9006 2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1285 1.1019 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4499 0.5592 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 1.8611 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 -0.4289 -2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8513 -1.2653 -1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -2.1885 -2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 -2.5636 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5297 -2.4152 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2674 -3.3731 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 1.4789 -3.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 41 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 75250012 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 7 6 4 2 5 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.68 13 0.45 2 -0.57 41 0.4 5 0.06 8 0.28 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 2 acceptor 3 9 16 17 hydrophobe 5 3 4 7 11 12 rings 8 3 4 5 6 8 9 10 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 047C395C00000001 > <PUBCHEM_MMFF94_ENERGY> 74.5422 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.516 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18269843171296750560 10948715 1 17986671682419999488 12138202 97 17388791150959175254 12326174 3 16700085804856918725 12382932 28 18342458140304472882 12423570 1 17250865410099441600 12716301 132 17387952228067213693 13027679 85 18195804072822365162 13132413 78 17838638664211493097 13140716 1 18267582583879731824 13172582 1 18113339717260180617 141345 1 15800108964564870982 144361 1 17973193843174653814 14761567 1 17181080029859882383 14817 1 16830385856952512644 15852999 172 17903599155446636073 15881359 60 17327413379486342382 16945 1 18261968370313368683 20511035 2 18124594438377695218 20588541 1 18409449154844634562 21501502 16 18337394966863355011 2334 1 17978228584137922202 23419403 2 18120063144669435316 23493267 7 15865490320220849141 23559900 14 17689708663700738026 2748010 2 18192432098050727507 430814 3 16019456457697037149 53812653 166 18410579474278041195 7364860 26 18059587922024483953 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 3.61 2.5 1.56 1.67 0.28 -0.82 0.23 1 -0.88 0.48 -0.22 -0.41 0.68 > <PUBCHEM_SHAPE_SELFOVERLAP> 726.882 > <PUBCHEM_SHAPE_VOLUME> 188.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011100 (Calamensesquiterpinenol)
