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 CHEM030471: Santalone
71438766 -OEChem-03252301343D 28 30 0 1 0 0 0 0 0999 V2000 1.9392 -1.0745 -0.8811 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6717 -0.8739 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0022 -0.1967 0.2056 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3531 -0.3316 -1.1287 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4034 0.1125 0.5110 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3763 1.3887 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7822 1.2236 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7295 1.0027 -1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5332 -2.3282 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.0867 2.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 -0.0642 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7025 1.0548 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9101 -0.7071 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7543 -0.9481 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 2.3594 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7595 1.3085 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5255 1.9127 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4525 1.6907 -1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1457 0.9046 -2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4706 -2.8552 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2311 -2.7663 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2656 -2.5467 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1993 -0.0828 2.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 1.0271 2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3968 -0.7219 2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9896 1.2125 0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 1.9746 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6037 0.7867 -0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71438766 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 5 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.57 11 0.45 12 0.06 13 0.1 14 0.1 2 -0.19 3 -0.19 4 -0.19 5 0.16 7 0.09 8 0.09 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 7 2 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 044211AE00000001 > <PUBCHEM_MMFF94_ENERGY> 58.1622 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 17318204660640347269 13024252 1 14851882599150690460 137420 1 12922568089987933171 15557651 10 17773875307442008497 16945 1 18267317605925197485 2748010 2 18336271149778202677 369184 2 16805878593362865868 5084963 1 18198608969665423751 528886 8 18411139104074029936 54276843 12 17532965785645875669 68250623 7 17631745850393002367 > <PUBCHEM_SHAPE_MULTIPOLES> 241.09 2.66 1.69 1.37 1.43 0.65 -0.3 -0.47 0.24 -0.33 0.06 0.05 -0.12 0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 532.58 > <PUBCHEM_SHAPE_VOLUME> 138 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM030471: Santalone
