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Showing structure for FDB003348 (5Z-Octenol)
5352837 -OEChem-09042103363D 25 24 0 0 0 0 0 0 0999 V2000 -4.3639 -0.7035 -0.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8093 0.5781 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0565 -0.0426 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3855 0.6440 -0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2233 -0.1251 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 1.3184 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5716 0.6620 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6044 -0.8276 0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 -1.5036 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 -0.0030 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0534 1.5899 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3595 0.5407 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8242 -1.0478 -0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6242 -0.3615 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1009 1.2122 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5025 0.8732 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 -0.7311 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6347 2.4016 -0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4067 1.2304 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 -1.2476 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1386 -1.0564 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3383 -1.1431 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7916 -1.3232 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3473 -2.5859 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1114 -1.5909 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5352837 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 96 101 42 100 21 104 32 94 82 3 102 65 105 92 55 70 99 85 38 97 28 27 63 93 2 84 103 31 80 98 13 78 60 90 43 72 41 18 91 77 30 52 33 47 50 39 95 7 25 56 19 46 73 57 71 44 10 54 67 11 81 22 86 36 62 6 87 5 45 17 53 68 89 83 64 76 34 14 4 35 51 88 74 48 40 37 79 24 8 66 61 58 59 26 20 23 15 16 49 12 9 29 75 69 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 18 0.15 19 0.15 25 0.4 4 0.14 5 0.28 6 -0.29 7 -0.29 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 1 9 hydrophobe 4 2 3 4 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051AD8500000001 > <PUBCHEM_MMFF94_ENERGY> 1.6029 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 12932764 1 17917986213229891221 14251710 61 18410017610925270531 14251717 144 18408881845552421579 14252887 29 18410855456297450986 14325111 11 18408603686474826361 14390081 3 10663819680526546289 177051 138 18342739615502716115 18342897 55 8646486289243124793 20201158 50 18040154011090988674 20645477 70 18335134315159223351 20724930 31 18409166572367819554 20871998 22 18340204069080783078 21119208 17 12685090367510325650 21293036 1 14706933938184635420 230 275 11672061947924810730 581208 293 18261950846820420858 94968 8 18259989253863345402 > <PUBCHEM_SHAPE_MULTIPOLES> 179.35 7 1.32 0.84 5.56 0.09 -0.01 3.13 0.49 -1.15 -0.11 -0.18 0.02 0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 318.43 > <PUBCHEM_SHAPE_VOLUME> 116.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003348 (5Z-Octenol)