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Showing structure for FDB011631 (3-Methyl-2-phenylbutanal)
12255414 -OEChem-09042105293D 26 26 0 1 0 0 0 0 0999 V2000 -2.6654 -1.7534 -0.2036 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 0.9283 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0199 -0.0211 -0.7175 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4510 -0.0720 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 2.3930 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 0.5544 1.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6685 -1.3956 -0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2925 0.9260 -0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9084 -1.1145 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6437 0.8795 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2596 -1.1608 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1271 -0.1637 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9224 0.8651 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 0.3498 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5181 2.5993 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3878 2.6774 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2189 3.0502 0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9868 0.6635 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3052 -0.4695 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6618 1.2158 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 -2.0850 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9341 1.7354 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -1.8942 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 1.6539 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6358 -1.9711 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1791 -0.1999 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12255414 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 4 1 5 3 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.57 10 -0.15 11 -0.15 12 -0.15 21 0.06 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 0.2 4 -0.14 7 0.45 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 3 2 5 6 hydrophobe 6 4 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00BB00B600000002 > <PUBCHEM_MMFF94_ENERGY> 30.4521 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 13388125897581074535 12932764 1 18410581664943528920 13764800 53 17131844144197344123 15775835 57 18341620299654417296 16945 1 18339361842720291084 19837323 101 16558477383207244913 20511035 2 17754753623255734597 20871998 184 18202562886746772591 21922407 69 18334856129794866088 22445834 79 18188770539736271730 22802520 49 15840452309852060368 228727 97 18194692689683528012 23236772 104 18335419101228470211 25610 171 17060611183590182315 2748010 2 16893690758955597918 3248919 1 17774716476897420478 369184 2 18335698330000601397 5084963 1 18187917430529862782 63268167 104 18114172030324528556 8030462 33 18186524323532889694 > <PUBCHEM_SHAPE_MULTIPOLES> 241.09 4.29 1.91 1.1 1.67 0.28 0.28 -0.19 0.57 -1.13 -0.15 -0.34 -0.01 -0.77 > <PUBCHEM_SHAPE_SELFOVERLAP> 490.172 > <PUBCHEM_SHAPE_VOLUME> 140 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011631 (3-Methyl-2-phenylbutanal)