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Showing structure for FDB017540 (Bornyl isovalerate)
23623651 -OEChem-09042109043D 43 44 0 1 0 0 0 0 0999 V2000 -0.8520 0.2952 -0.3228 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7226 2.2040 0.6354 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 -0.6352 0.3882 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7665 -0.0317 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5189 0.5867 -1.0435 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4352 0.6228 0.1707 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2854 -1.4809 -0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2458 1.4451 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -0.6259 -1.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9412 -1.4379 1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0733 1.0051 1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 -1.0527 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 1.1781 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1668 0.6684 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5254 -0.7436 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8317 -1.2064 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6586 -0.7911 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 1.1470 -1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3449 1.1666 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7510 -2.4639 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2689 -1.6615 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 1.6155 -1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 2.4260 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5011 -0.3354 -2.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 -1.1783 -2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6043 -2.2975 1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 -0.8271 2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0819 -1.8189 1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1230 0.5221 2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0447 1.4783 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3476 1.8162 1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8754 -0.5576 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9976 -1.5072 1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 -1.8744 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0924 0.6971 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9519 1.3794 -0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7349 -1.4451 -0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6656 -0.5500 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7433 -1.2093 -1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0843 -2.2238 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4185 -0.0864 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9476 -1.7941 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7115 -0.5452 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 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 10 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 23623651 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 28 30 42 12 38 24 16 35 34 18 39 40 31 7 5 41 32 17 3 37 4 13 23 27 20 10 2 14 15 9 33 19 11 26 25 36 8 6 29 22 21 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 13 0.66 14 0.06 2 -0.57 6 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 3 15 16 17 hydrophobe 3 4 11 12 hydrophobe 7 3 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 016877E300000001 > <PUBCHEM_MMFF94_ENERGY> 61.8321 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10759866 29 16082229560807213826 10980938 120 12823298996069600609 11806522 49 18334008385129288378 124424 183 13479131268157925744 12553582 1 18340218487343946573 12596599 1 18129115566210251411 13134695 92 14345788345052603582 13224815 77 18412548721347204077 13296908 3 18343585114338306509 13464514 151 9654704440316009122 13571099 22 12973880386285081120 13581323 91 18272364265739217006 14115302 16 17530965812876659459 14178342 30 18265615381642483449 14252887 29 18131357448759379119 14289901 80 16128657470387888279 14787075 74 18194670699493404408 14993402 34 16443353040107518114 15183329 4 18268970100253742007 15309172 13 16917064460638220485 15375358 24 18341602712290594397 16945 1 16415474918490153900 17041 50 11674884372529586446 18186145 218 11242241992145160423 192875 21 17603860117919769597 200 152 18334008402588758407 20279233 1 18131348579667646445 20645477 70 18334010631713929527 21069387 34 14996275907870885009 212847 35 8646502812103618919 21452121 99 16734409285158589658 21730867 7 17489588939496529742 22646028 28 18260267425867527187 22892500 29 13551471488202817774 23402539 116 18411129221396453982 23402655 69 14056711336241499095 23419403 2 16242602312858709066 23557571 272 18343298137471748265 23559900 14 18269828735848332500 2871803 45 18040992960423101471 3286 77 18341887464279833696 347723 3 12607131768103047640 6049 1 17560528291454473100 74978 22 11025808603978977925 81228 2 18265341620870518257 9882013 296 16988840622722917877 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 7.58 1.7 1.5 7.35 0.26 0.06 -2.13 0 0.22 -0.24 -0.62 -0.25 -0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 695.513 > <PUBCHEM_SHAPE_VOLUME> 201.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB017540 (Bornyl isovalerate)