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Showing structure for BMDB0006007 (Isopentanol)
31260 -OEChem-09032121113D 18 17 0 0 0 0 0 0 0999 V2000 -2.6099 0.0328 -0.0725 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 0.0081 0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3650 0.0457 0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4838 -1.2781 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5989 1.2211 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2482 -0.0297 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6802 0.0071 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6007 0.9598 1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -0.7807 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5714 -1.3911 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0916 -1.2808 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0965 -2.1585 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1726 1.2312 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6895 1.2184 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3153 2.1523 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0657 0.7969 -1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1181 -0.9718 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7448 0.8868 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 31260 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 18 0.4 6 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 1 donor 3 2 4 5 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <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> 00007A1C00000001 > <PUBCHEM_MMFF94_ENERGY> 4.571 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 11386671597132774042 20096714 4 18041557065284894996 21040471 1 18197210567168985888 23552449 11 18261660489893709186 24536 1 18409438185503272873 29004967 10 18410572847106580106 5460574 1 9007062378728922681 5943 1 11667049459044593922 > <PUBCHEM_SHAPE_MULTIPOLES> 117.61 2.79 1.15 0.82 1.75 0.05 0.06 -0.09 -0.36 -0.81 -0.18 -0.02 -0.01 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 202.316 > <PUBCHEM_SHAPE_VOLUME> 79.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006007 (Isopentanol)