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 #
11954070 -OEChem-10191916513D 44 43 0 1 0 0 0 0 0999 V2000 -4.3619 2.8723 -0.0533 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8252 5.0442 1.1162 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 1.1937 -0.7165 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8982 -0.4815 2.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1866 -2.5745 -0.7532 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 3.7387 -1.4813 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 -0.1543 -2.2614 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0538 1.4561 -1.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3937 -1.0119 -0.9243 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6590 -2.8795 -1.1667 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6614 -0.9335 0.3055 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7786 -2.0457 0.8493 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8046 -0.4687 0.7954 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6445 -0.9046 0.9222 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3591 -0.5599 0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0545 -0.7960 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2486 0.5017 0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6020 -0.7093 -0.0057 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8334 -0.7170 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 -1.9377 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6421 2.9711 -0.2851 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6107 0.3182 -1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8077 -2.9389 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7870 3.3129 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7173 -2.2957 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5246 -1.2349 1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4197 -1.2685 1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 0.4447 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0697 -1.7857 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9273 -0.0437 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1963 0.5051 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5609 1.1713 1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -1.0968 -0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6619 -1.7156 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9823 -1.4961 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6803 3.2456 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6333 -0.6482 0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8396 -1.1344 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4060 -3.2363 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 -3.8170 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7008 2.7656 1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8065 4.6757 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0355 0.5186 -2.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9991 -0.6162 -1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 6 21 1 0 0 0 0 6 42 1 0 0 0 0 7 22 1 0 0 0 0 7 43 1 0 0 0 0 8 22 2 0 0 0 0 9 25 1 0 0 0 0 9 44 1 0 0 0 0 10 25 2 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 11 33 1 0 0 0 0 12 20 1 0 0 0 0 12 23 1 0 0 0 0 12 35 1 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 19 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 21 24 1 0 0 0 0 21 36 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11954070 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 46 59 71 33 26 81 27 62 22 8 80 6 16 21 73 78 69 18 82 75 45 32 72 48 70 36 35 34 44 20 56 65 24 13 83 29 47 74 2 42 28 30 25 51 43 66 49 61 77 68 10 40 57 9 64 15 67 60 11 12 79 14 38 39 31 53 37 17 63 23 19 85 41 84 7 54 76 5 58 55 3 4 52 50 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.29 10 -0.57 11 -0.73 12 -0.73 13 -0.99 14 0.36 16 0.06 17 0.23 18 0.33 19 0.57 2 -0.29 20 0.57 21 0.51 22 0.66 23 0.36 24 0.58 25 0.66 3 -0.46 33 0.37 35 0.37 37 0.36 38 0.36 4 -0.57 42 0.4 43 0.5 44 0.5 5 -0.57 6 -0.68 7 -0.65 8 -0.57 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 10 acceptor 1 11 donor 1 12 donor 1 13 cation 1 13 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 22 anion 3 9 10 25 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 4 > <PUBCHEM_CONFORMER_ID> 00B6679600000001 > <PUBCHEM_MMFF94_ENERGY> 35.4513 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.17 > <PUBCHEM_SHAPE_FINGERPRINT> 12107183 9 17901096422717893690 12788726 201 18334283271642563587 12954195 1 18411980230580132954 13540713 5 18043518431020953818 13617811 41 18337383954499272870 14508225 48 18338225076931272325 14556957 393 18334862761472402229 15876981 60 18334862761794129543 21033650 10 18192176874837276630 21120745 212 18411142454708229145 21641784 216 18333739030376272764 22182313 1 17702643550058296760 22907989 373 18338222787434096423 249057 25 17967249794069980360 25147074 1 17968645017927103810 255183 451 17837208539313869623 266924 1 17967801722473247706 266924 87 18337663118963108123 283562 15 18408597050798262499 46194498 28 17774441706924068456 5171179 24 18128807720007775937 5486654 2 18268701711562716657 5969126 39 18342165704771890503 7237137 82 18411700980306739345 7808743 9 18265614286415429528 > <PUBCHEM_SHAPE_MULTIPOLES> 466.05 14.14 5.24 1.49 23.52 5.09 -0.15 -1.69 -3.96 -12.51 0.03 1.04 0.22 -1.95 > <PUBCHEM_SHAPE_SELFOVERLAP> 879.685 > <PUBCHEM_SHAPE_VOLUME> 288.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for #<Compound:0xad730cf0>
