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Showing structure for FDB029732 (1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane)
12309452 -OEChem-10012103363D 39 39 0 1 0 0 0 0 0999 V2000 -1.0683 0.9367 -0.3636 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6873 -0.4803 0.1812 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1452 1.8932 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 -1.0202 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4391 1.3564 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 -0.0241 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 0.9036 -1.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7784 -1.5031 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2190 1.5034 0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9113 -0.3395 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7733 -1.5906 1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8573 -2.2912 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1798 1.7076 1.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1998 -1.7199 0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0111 0.6681 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4675 -0.3996 1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3478 2.0853 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0798 2.8718 -0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5264 -1.2006 -1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 -1.9894 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2335 2.0821 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3421 1.3110 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6597 1.9194 -2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7467 0.4367 -2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4402 0.3627 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1362 1.7671 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2738 -1.5744 2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5018 -0.7779 1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3397 -2.5280 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6587 -3.0202 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1834 -2.2469 -1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0443 2.1194 2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 1.4748 2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2700 -1.8636 0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6785 -1.8972 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9223 -2.4923 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6888 1.5040 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8919 0.2352 0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 1.0465 -0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 10 2 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 9 26 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 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 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12309452 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 6 4 1 3 5 7 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 0.14 10 -0.28 11 0.14 12 -0.3 13 -0.3 14 0.14 15 0.14 2 0.14 26 0.15 30 0.15 31 0.15 32 0.15 33 0.15 4 0.14 5 0.14 6 -0.28 8 -0.28 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 13 hydrophobe 3 10 14 15 hydrophobe 6 1 2 3 4 5 6 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 00BBD3CC00000002 > <PUBCHEM_MMFF94_ENERGY> 44.1264 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11086676 242 18265070187036163811 11680611 10 18191052116653074569 12251169 10 18336838523548211752 12382932 28 18340493261686586824 12423570 1 10816017404627517119 12491281 212 17059487414034837760 13024252 1 15285639859188815341 13140716 1 18336541600080578658 13172582 1 18191034408276241632 13764800 53 17917720067017522304 14178342 30 18410287000264547538 14614273 12 18187074040439111407 14617773 55 18267877248843517165 14817 1 16246223867910989029 15309172 13 18194126204956230121 15375462 189 18121788493204186427 15375462 478 18339372975587031539 15906896 17 17846498102280849709 16945 1 18129679606726124263 200 152 18269822276175503630 20510252 161 18131073748551753122 20525323 117 18341610442741305094 20871998 184 18341898480338275975 21339142 149 17631713994377916173 21501502 16 18334863869484494468 21524375 3 17199951046843875921 21731228 192 17982739562698656937 22112679 90 18264225732110072860 22445834 79 18335707164948750554 22802520 49 17679281208495600167 2334 1 18335416876920960766 23388829 49 18267300031151072550 23402539 116 18058996325113932845 23419403 2 17623811971981918613 23500284 5 18335986475135674915 23559900 14 18264751213559646290 23598294 1 18411422795591670586 2748010 2 18125460630286732887 427121 178 16983539726920845497 6992083 37 18336268929406873376 81228 2 18410860975082753003 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 5.16 2.42 1.36 4.73 0.42 0.04 0.92 -1.71 -1.27 -0.1 -0.94 -0.26 -0.62 > <PUBCHEM_SHAPE_SELFOVERLAP> 617.574 > <PUBCHEM_SHAPE_VOLUME> 183.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB029732 (1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane)