Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM026904: Annuionone B
101417753 -OEChem-09042104193D 34 35 0 1 0 0 0 0 0999 V2000 2.2928 1.2983 0.6930 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 -2.5154 0.1002 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 -1.5570 0.0815 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0722 0.5259 -1.2056 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1071 0.8088 -0.0465 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0874 0.6172 1.1210 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2806 1.3562 -0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4467 -0.9717 -1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4609 -0.8581 1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5577 0.9890 -2.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9516 -1.5115 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6143 1.2551 2.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1479 -0.0035 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3741 0.5348 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5842 -0.3313 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9206 0.3633 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1652 1.8752 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 0.9855 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 2.4116 -1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 -1.1229 -2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 -1.5824 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6138 -1.4379 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 -0.9258 2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2687 2.0455 -2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3198 0.4117 -2.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3274 0.8707 -3.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2943 0.7773 2.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3902 1.1870 3.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4133 2.3231 2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0478 -1.0839 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5190 1.6080 -0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4206 0.1478 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8124 1.4462 0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5270 0.0010 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 11 2 0 0 0 0 3 15 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101417753 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 19 11 8 17 13 2 20 18 10 7 21 12 23 14 9 3 6 15 5 4 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.56 11 0.45 13 -0.29 14 -0.14 15 0.49 16 0.06 2 -0.57 3 -0.57 30 0.15 31 0.15 5 0.14 6 0.28 7 0.28 8 0.06 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 3 acceptor 8 1 4 5 6 7 8 9 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 15 > <PUBCHEM_CONFORMER_ID> 060B831900000001 > <PUBCHEM_MMFF94_ENERGY> 44.6149 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.298 > <PUBCHEM_SHAPE_FINGERPRINT> 11680611 10 17558010367061491640 12423570 1 17968922172314134108 12725867 57 16805312276202394972 12932764 1 17917991724321297701 14817 1 17045686709502996252 16945 1 18409451397191953404 18186145 218 16877661258507850819 20559304 39 15339126736335685537 20645477 70 18409728439889418127 21524375 3 16267676580698203401 21730867 7 18411135861611000773 22344851 12 17560806597056458220 230 275 13110958743045759435 23419403 2 18051381034576009514 3060560 45 16660645163333327627 7364860 26 18261115187776329716 9999458 23 18270676609922481580 > <PUBCHEM_SHAPE_MULTIPOLES> 311.66 5.74 1.89 1.76 10.17 0.3 0.78 -0.13 1.3 -1.17 -0.8 -1.35 -0.3 0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 650.951 > <PUBCHEM_SHAPE_VOLUME> 178.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM026904: Annuionone B
