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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for FDB008048 (Heptanal)
8130 -OEChem-09042103453D 22 21 0 0 0 0 0 0 0999 V2000 3.3867 1.0806 -0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5354 -0.6544 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7034 0.3339 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8104 0.0765 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0470 -0.3927 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 -0.8850 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2110 0.5845 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3053 -0.1434 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 -1.3210 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 -1.2827 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 1.0134 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 0.9494 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 0.6985 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8654 0.7612 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1100 -0.9892 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1305 -1.0867 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 -1.5023 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9791 -1.5471 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1616 0.0437 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1749 1.2746 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1956 1.1731 0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2099 -0.7746 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 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 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 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 M END > <PUBCHEM_COMPOUND_CID> 8130 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 42 43 16 9 37 29 40 41 12 6 20 18 27 32 11 44 8 22 39 3 28 2 17 4 31 25 13 38 21 36 15 34 5 33 19 35 10 14 26 23 7 24 30 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.57 22 0.06 6 0.06 8 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 7 hydrophobe 5 2 3 4 5 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00001FC200000001 > <PUBCHEM_MMFF94_ENERGY> -2.0981 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18409449180746118607 12932764 1 15769483245073291463 14325111 11 18410573981057145283 14390081 3 18409448089755899144 170605 34 18408041810194735322 190213 19 17346881147710504619 20645477 70 18200031733586253663 20719005 15 18410575089337958283 21293036 1 16200431385851145530 5460574 1 9223229650125527978 > <PUBCHEM_SHAPE_MULTIPOLES> 158.77 7.59 0.95 0.61 2.23 0.04 0 1.64 0.06 -0.34 0 0.04 -0.01 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 278.827 > <PUBCHEM_SHAPE_VOLUME> 104.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008048 (Heptanal)