Toggle navigation
M2MDB
Browse
Metabolite Browse
Protein Browse
Reaction Browse
Pathway Browse
Class Browse
Concentration Browse
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
Sequence Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About M2MDB
Citing M2MDB
Documentation
Statistics
Other Databases
Wishart Research Group
TMIC Wishart Node
Contact Us
compounds
proteins
pathways
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Structural search and advanced query search is temporarily unavailable. We are working to fix this issue. Thank you for your support and patience.
Showing structure for #
5460049 -OEChem-10191923443D 20 19 0 1 0 0 0 0 0999 V2000 -0.9812 -1.1843 -0.7438 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1789 1.4390 -0.6323 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 -1.5710 0.0778 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2660 -0.2381 -0.2933 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9710 -0.5066 -0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0370 1.5864 -0.0312 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 -0.3297 0.3957 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4196 0.5076 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1044 0.5562 0.4721 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6596 -0.3500 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3634 -0.2839 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9704 0.3742 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 -0.9740 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3676 1.1205 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5397 1.1601 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0749 1.1678 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 -0.9568 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2740 -1.8494 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1244 0.9053 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8422 -0.0677 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 11 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5460049 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 20 30 6 25 35 28 29 33 36 17 32 12 37 22 39 16 27 4 34 3 40 24 23 19 18 10 21 14 31 13 41 38 9 7 8 1 11 2 26 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.68 10 0.51 11 0.45 12 0.72 17 0.06 18 0.4 19 0.4 2 -0.68 20 0.5 3 -0.57 4 -0.57 5 -0.65 6 -0.57 7 0.28 8 0.06 9 0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 5 6 12 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 32 > <PUBCHEM_CONFORMER_ID> 0053505100000005 > <PUBCHEM_MMFF94_ENERGY> 13.9834 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.758 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 11386367049602142923 12932764 1 14404896938888780267 13380535 76 18411983572117832890 14325111 11 18412265004234028225 14993402 34 18202282519950517885 15310529 11 18408881806934262427 15775835 57 18270967959007594900 170605 34 18334859428656914122 17802600 8 18408599262521549832 190213 19 17561367270386783089 200 152 18273490170120322909 20201158 50 18334580130912092027 20528008 55 18186519929744493987 20645477 70 18338231545047044839 21028194 46 18335424564669444224 21293036 1 17917712413390971233 23235685 24 17132115732011671839 23402539 116 17894622682198221535 23402655 69 18341610395607473749 57812782 119 18259985963649072473 > <PUBCHEM_SHAPE_MULTIPOLES> 211.74 6.9 1.27 0.71 0.57 0.09 -0.01 0.31 0.23 -0.45 0.14 0.27 0 0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 413.945 > <PUBCHEM_SHAPE_VOLUME> 125.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for #<Compound:0xafc784e0>