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Showing structure for FDB012104 ((±)-2-Heptanol)
10976 -OEChem-09042105463D 24 23 0 1 0 0 0 0 0999 V2000 -2.3297 -1.3152 -0.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3087 -0.2382 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9033 0.6131 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6172 0.4232 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2262 -0.0447 0.3192 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8246 -0.4436 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 0.8108 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1246 0.1945 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3152 -0.3865 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2363 -1.2300 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8255 1.6025 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 0.7611 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7126 1.4046 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5973 0.5940 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2517 -0.2114 1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8644 -0.5980 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7252 -1.4313 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3886 1.7908 0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4389 0.9577 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3540 0.3133 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2708 1.1721 0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1298 0.3310 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9748 -0.4412 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3073 -1.1715 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10976 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 51 28 52 60 39 43 12 47 56 2 25 54 41 58 4 9 36 46 61 35 21 10 57 22 44 45 59 29 20 19 55 14 33 27 38 53 16 31 13 48 24 8 50 40 32 37 42 5 17 18 3 49 11 26 15 34 7 23 30 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 24 0.4 5 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 1 8 hydrophobe 4 2 3 4 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 00002AE000000001 > <PUBCHEM_MMFF94_ENERGY> 0.6362 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18260831488222752872 12932764 1 17967521376829919864 14325111 11 18409449189362478970 190213 19 17561366184234797792 20211469 26 11599999938439079881 20719005 15 18409167710059107017 22485316 2 18341890788526563298 23402539 116 17988635273544845381 3248919 1 17131843070191853480 5460574 1 10375870771025367768 > <PUBCHEM_SHAPE_MULTIPOLES> 158.77 6.95 0.96 0.66 3.13 0.14 -0.01 -0.55 0.44 -0.53 0.07 0 0.01 -0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 276.857 > <PUBCHEM_SHAPE_VOLUME> 105.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012104 ((±)-2-Heptanol)