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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB003929 (Di-N-propylamine)
8902 -OEChem-10012102243D 22 21 0 0 0 0 0 0 0999 V2000 0.0008 0.4460 -0.0066 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2002 -0.3806 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 -0.3800 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4485 0.4984 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4483 0.4984 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7167 -0.3409 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7164 -0.3412 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2139 -1.0278 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 -1.0249 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2075 -1.0250 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2193 -1.0272 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 1.0538 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4429 1.1564 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4593 1.1423 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4519 1.1616 -0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4508 1.1371 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7720 -0.9881 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7568 -0.9719 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5993 0.3064 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7646 -0.9943 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 -0.9664 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5992 0.3057 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 12 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 11 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 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8902 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 10 17 2 16 12 5 18 3 13 8 9 14 11 7 4 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.9 12 0.36 2 0.27 3 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 cation 1 1 donor 1 6 hydrophobe 1 7 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 000022C600000001 > <PUBCHEM_MMFF94_ENERGY> -8.5101 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18410575088958072193 12932764 1 18338783576734040068 14325111 11 18410856555344841763 14390081 3 18342173366877430449 20719005 15 18410856568256201867 5460574 1 9295289443365916613 > <PUBCHEM_SHAPE_MULTIPOLES> 139.08 6.89 0.78 0.6 0 0.01 0 -0.58 -0.02 0 0 0 -0.01 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 235.519 > <PUBCHEM_SHAPE_VOLUME> 95 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003929 (Di-N-propylamine)