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Showing structure for FDB015300 (alpha-Gurjunene)
521243 -OEChem-09042107383D 39 41 0 1 0 0 0 0 0999 V2000 -1.0204 0.2713 -0.9352 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1603 0.2431 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6634 -1.0417 -0.5569 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3406 0.5800 -0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0282 -2.0578 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4585 -0.3810 -0.8420 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5222 -1.6666 0.0184 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9307 0.5309 1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4804 0.7462 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 -2.5862 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8154 1.7012 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7039 0.5120 -0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 1.6628 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -1.4231 1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0602 2.9090 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2367 0.6332 -1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2531 -1.5207 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7246 -2.9058 0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9133 -1.7404 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3747 -0.6828 -1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 -2.2366 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9117 0.3644 1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 1.5713 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5912 -0.0953 2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5400 1.8351 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6588 0.5070 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2973 0.3032 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5078 -3.5436 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2026 -2.8136 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9658 0.9181 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 -0.0196 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7794 2.5942 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5773 1.4691 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7721 -0.9924 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 -0.7491 1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7503 -2.3677 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0609 2.9899 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 2.9039 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5274 3.8107 0.0838 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 4 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 11 2 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 14 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 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 13 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> 521243 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 8 9 10 2 4 11 7 5 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.06 11 -0.28 13 0.14 15 0.14 16 0.1 17 0.1 2 -0.19 3 -0.19 4 -0.18 5 0.09 6 0.14 8 0.09 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 2 8 9 hydrophobe 5 4 6 11 12 13 rings 7 1 3 4 5 6 7 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 0007F41B00000001 > <PUBCHEM_MMFF94_ENERGY> 37.7231 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.26 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18411419488192331549 10980938 120 18409732824744740725 11086676 242 17906756711986129345 12382932 28 18410852187611067264 12423570 1 8424051943048889958 12491281 212 17130734775535461336 13140716 1 18409448068191833890 13172582 1 18337944589248647490 14817 1 13069769104692134174 15490181 7 18120369023597502647 15775835 57 18261111915000531622 16945 1 18268157456709904078 20511035 2 18040719164410300143 2334 1 18338802337320280070 23388829 49 18123176905696020207 23419403 2 17032138114718821348 23559900 14 18269568277339261044 241688 4 17112691493202238530 25 1 18409448072718578501 2748010 2 18339934834302008302 2897 32 18266186023808361868 5255222 1 18261666086061873181 528862 383 18260264122847804963 528886 8 18341897402491206692 53812653 166 18410575131913091453 568465 68 17824853214749379232 63268167 104 18412549781961416181 81228 2 16967163419815372435 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 3.71 2.79 1.14 1.42 0.02 -0.32 0.78 0.18 -0.75 -0.48 -0.01 -0.1 -0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 649.852 > <PUBCHEM_SHAPE_VOLUME> 173.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB015300 (alpha-Gurjunene)