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Showing structure for FDB008749 (Pentyl 3-methylbutanoate)
95978 -OEChem-09042104153D 32 31 0 0 0 0 0 0 0999 V2000 0.3991 0.1683 -0.5565 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5997 1.8614 0.4492 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 -0.7907 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 -0.2198 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 0.2470 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7028 0.2423 -0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8036 0.6666 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4387 -0.6728 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9959 -0.1699 1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 -1.9702 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5345 0.8689 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7469 -0.2309 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3098 -1.1595 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0377 -0.2281 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7555 -1.2557 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5002 1.2717 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1926 0.2682 1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3474 -0.2055 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3752 1.0564 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 0.6535 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 1.6966 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5516 -0.6795 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2195 -1.7013 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 0.1276 1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6265 -0.8896 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 0.7120 0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7308 -1.6866 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 -2.3969 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1163 -2.7635 0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6771 -0.2465 1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0122 0.7839 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5589 -0.9015 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 7 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 16 1 0 0 0 0 5 17 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 12 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 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 95978 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 10 43 2 4 72 68 60 3 46 63 16 64 6 14 26 55 52 73 40 57 34 79 17 18 45 58 48 31 75 83 42 30 59 7 5 36 66 29 77 51 56 82 24 13 39 61 81 21 32 12 80 11 25 85 84 69 33 54 27 76 67 53 62 28 47 74 71 20 15 86 65 9 50 19 35 78 37 44 38 23 8 70 49 41 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 11 0.66 2 -0.57 6 0.06 7 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 12 hydrophobe 1 2 acceptor 3 3 9 10 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 000176EA00000001 > <PUBCHEM_MMFF94_ENERGY> 5.4986 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11987891 38 18334018298188432467 12251169 10 18131067155819047637 12616999 72 18113911446243189518 14123238 8 11959729370155155433 14251717 144 18334295344595139507 14252887 29 17988648467272746638 14455015 7 17822301175821821307 15477762 27 18186523185445716470 177051 138 18341333309886710566 17834074 16 18186526514103854427 17834076 25 12679461993252217073 20432913 95 18335708234654219659 20645477 70 18040437689327977378 20871998 22 18270965626950999798 21119208 17 11891334235752421002 21501925 9 18343862216663821744 22485316 2 18411980282509955167 2255824 54 18338520862433305292 3060560 45 14634868664924569602 4047638 21 10447926170102879510 42 15 18409731759719302431 4990 188 14779546772852080889 522135 26 18259707808761176997 5374978 207 17132117944188822497 94968 8 18334297535339514798 > <PUBCHEM_SHAPE_MULTIPOLES> 235.22 10.58 1.38 0.88 13.6 0.16 0.05 2.91 1.93 -1.24 0.12 -0.58 -0.03 -0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 429.92 > <PUBCHEM_SHAPE_VOLUME> 150.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008749 (Pentyl 3-methylbutanoate)