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 #
439197 -OEChem-10201906163D 40 40 0 1 0 0 0 0 0999 V2000 1.1699 -0.2905 0.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3762 3.5426 0.1491 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -1.1941 1.5998 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 0.6081 -1.6458 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1145 -2.8207 -1.5364 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2837 1.3652 0.0998 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -5.1222 -0.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5365 -0.4751 1.2184 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3512 1.5017 1.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0925 1.2951 -0.6122 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7932 1.1565 0.0067 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1485 -0.1911 -0.3576 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1135 2.3235 -0.4049 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5367 2.1099 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9415 -1.3742 0.1923 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0559 0.7234 -0.2663 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2856 -2.7256 -0.1175 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3460 0.4471 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 -3.9375 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2613 1.4562 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4660 1.6016 -0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9191 1.2200 1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 -0.2818 -1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1175 2.4402 -1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1798 2.9044 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 2.2318 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9498 -1.3641 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 -2.7933 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 1.2776 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4093 3.4447 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 -3.9547 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 -3.9439 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 -1.2140 1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0263 1.3838 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3196 -3.6711 -1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3777 1.5445 -0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4298 2.5692 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4857 0.7994 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1376 1.2024 0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9495 -5.8752 0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 30 1 0 0 0 0 3 15 1 0 0 0 0 3 33 1 0 0 0 0 4 16 1 0 0 0 0 4 34 1 0 0 0 0 5 17 1 0 0 0 0 5 35 1 0 0 0 0 6 18 1 0 0 0 0 6 39 1 0 0 0 0 7 19 1 0 0 0 0 7 40 1 0 0 0 0 8 18 2 0 0 0 0 9 20 2 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 439197 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 52 60 17 65 29 56 35 62 21 40 59 61 45 64 50 47 55 25 12 63 27 23 28 9 42 30 3 37 53 6 26 39 44 18 57 31 49 8 7 43 24 46 15 22 11 20 58 32 54 34 13 41 38 36 10 51 19 33 16 14 4 2 48 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.56 10 -0.73 11 0.3 12 0.28 13 0.28 15 0.28 16 0.62 17 0.28 18 0.66 19 0.28 2 -0.68 20 0.57 21 0.06 29 0.37 3 -0.68 30 0.4 33 0.4 34 0.4 35 0.4 39 0.5 4 -0.68 40 0.4 5 -0.68 6 -0.65 7 -0.68 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 3 6 8 18 anion 6 1 11 12 13 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 0006B39D00000001 > <PUBCHEM_MMFF94_ENERGY> 43.3838 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.41 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 17054425554916809249 116883 192 17980762958688145279 12553582 1 17759811737916610258 12788726 201 18125709338879035351 13083527 12 17759217627969824467 13140716 1 18339086964866438947 14863182 85 18264499403410495733 15042514 8 18409444821602382586 15309172 13 18410858724530608465 15906896 17 18270392927058248559 16945 1 18122355828239835775 18915476 22 17829587488939219389 19591789 44 18410011013945181159 20028762 73 18271509910829405543 20645476 183 17895210925287954388 20905425 154 17476643079243199422 21054139 6 18199445776225646901 21421861 104 17759241791519525449 21524375 3 18259982669715033545 23184049 29 17978229688176684188 23402539 116 18271791420049705868 23557571 272 18128543854602479228 23558518 356 17828478411997671032 23598288 3 18042982054077138602 23728640 28 18337092515488319946 257057 1 17546444943567201603 2748010 2 18266202585212889087 3084891 72 18410569544224157232 3091708 16 9122600155766197395 3250762 1 17836918263284186753 34934 24 18259979410020069992 352729 6 18410584997748577273 43471831 8 18122903127353665824 58807428 26 18340759326220406354 59755656 215 17905325130819941533 7364860 26 17692244145328006477 81228 2 18123740113410945219 > <PUBCHEM_SHAPE_MULTIPOLES> 374.37 5.55 5 1.09 0.15 7.43 0.03 -4.62 -0.45 -2.11 0.25 -0.04 0.17 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 759.462 > <PUBCHEM_SHAPE_VOLUME> 214.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for #<Compound:0x90e45544>
