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 CHEM033271: 4',4''-Dihydroxyanigorootin
22297174 -OEChem-03242315113D 68 77 0 1 0 0 0 0 0999 V2000 -1.5041 1.7403 -0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5043 -1.7397 -0.0764 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6424 1.6515 2.2647 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6416 -1.6521 2.2642 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0572 0.8137 1.5621 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 -0.8116 1.5642 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2194 1.6936 1.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2194 -1.6936 1.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -0.2662 1.1574 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7146 0.2664 1.1575 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7104 0.8951 1.0592 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7104 -0.8950 1.0592 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8942 -1.2767 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8942 1.2767 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1885 -1.5266 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1886 1.5264 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2084 1.9803 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 -1.9801 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1269 0.3425 0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1268 -0.3417 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3121 -0.7927 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 0.7926 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3689 -2.5407 -1.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 2.5404 -1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0266 2.9569 -1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0269 -2.9565 -1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5932 -1.0868 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5932 1.0863 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2531 3.2460 -1.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2529 -3.2460 -1.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6601 -2.8210 -1.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6602 2.8204 -1.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7633 -2.1050 -1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7633 2.1043 -1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7919 -0.3665 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7919 0.3661 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5519 -0.8101 0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5520 0.8100 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1836 0.7694 -0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1836 -0.7700 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7037 -0.1177 1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7038 0.1177 1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3354 1.4617 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3353 -1.4622 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0954 1.0182 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0955 -1.0184 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8854 -0.8028 2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 0.8029 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4325 2.2167 2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 -2.2168 2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 3.5035 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8783 -3.5028 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 4.0226 -2.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 -4.0227 -2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8185 -3.6020 -2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8185 3.6012 -2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7472 -2.3512 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7472 2.3503 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2597 -1.6932 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2599 1.6933 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6017 1.1293 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6016 -1.1300 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2870 -0.4733 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2871 0.4736 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6354 2.3461 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6351 -2.3468 -1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6199 1.2484 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6200 -1.2482 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 3 11 1 0 0 0 0 3 49 1 0 0 0 0 4 12 1 0 0 0 0 4 50 1 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 45 1 0 0 0 0 7 67 1 0 0 0 0 8 46 1 0 0 0 0 8 68 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 47 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 48 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 21 1 0 0 0 0 15 23 2 0 0 0 0 16 22 1 0 0 0 0 16 24 2 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 27 2 0 0 0 0 22 28 2 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 24 29 1 0 0 0 0 24 32 1 0 0 0 0 25 29 2 0 0 0 0 25 51 1 0 0 0 0 26 30 2 0 0 0 0 26 52 1 0 0 0 0 27 33 1 0 0 0 0 27 35 1 0 0 0 0 28 34 1 0 0 0 0 28 36 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 33 2 0 0 0 0 31 55 1 0 0 0 0 32 34 2 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 37 2 0 0 0 0 35 39 1 0 0 0 0 36 38 2 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 37 59 1 0 0 0 0 38 42 1 0 0 0 0 38 60 1 0 0 0 0 39 43 2 0 0 0 0 39 61 1 0 0 0 0 40 44 2 0 0 0 0 40 62 1 0 0 0 0 41 45 2 0 0 0 0 41 63 1 0 0 0 0 42 46 2 0 0 0 0 42 64 1 0 0 0 0 43 45 1 0 0 0 0 43 65 1 0 0 0 0 44 46 1 0 0 0 0 44 66 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22297174 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 6 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 58 1 -0.36 10 0.14 11 0.62 12 0.62 13 -0.14 14 -0.14 17 0.08 18 0.08 19 0.42 2 -0.36 20 0.42 21 0.09 22 0.09 25 -0.15 26 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 0.08 46 0.08 49 0.4 5 -0.57 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.45 68 0.45 7 -0.53 8 -0.53 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 20 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 6 1 9 10 11 14 17 rings 6 10 12 14 16 20 22 rings 6 13 15 18 23 26 30 rings 6 14 16 17 24 25 29 rings 6 15 21 23 27 31 33 rings 6 16 22 24 28 32 34 rings 6 2 9 10 12 13 18 rings 6 35 37 39 41 43 45 rings 6 36 38 40 42 44 46 rings 6 9 11 13 15 19 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 46 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 15 > <PUBCHEM_CONFORMER_ID> 01543A5600000001 > <PUBCHEM_MMFF94_ENERGY> 171.5824 > <PUBCHEM_FEATURE_SELFOVERLAP> 102.191 > <PUBCHEM_SHAPE_FINGERPRINT> 10190108 129 17749105565563084444 11135926 11 18342168952247324903 11331351 85 18411698785916782476 11578080 2 17913197939007511416 11828532 37 17488741332381064883 12144603 126 18336551612055826500 12236239 1 18338517555049660420 12373685 5 15985100803747854254 12422481 6 18273220790235930398 13782708 43 15984830384175439718 13811026 1 18260834795205185283 14068700 675 18130500937511896400 14117953 113 18412265008544950389 14279260 333 17603855659669980536 14294032 229 18270964523050213033 14394314 77 18265614462425160212 14918310 93 18199191694197734454 15064986 96 18339093639984153679 15131766 46 17026583670028835636 15276724 80 18260823843977935132 15297060 5 17775284980381407179 15328829 1 18410573980856484585 15444296 9 18409730629668229061 1577012 14 18337956813152638876 15849732 13 18410575088958046213 16090146 7 18130240319044328363 16628084 112 17969774190863126786 19315958 150 17988926682838693438 20511986 3 18268141131497397324 23559900 14 17488733614018483345 24771293 8 18192418896060478480 24893992 56 17822016432538295035 249057 3 18410575093253013556 4173938 77 17677052467897610781 5085150 59 17918278670548598871 57527295 17 17905335383407783956 6691757 9 17632024121493389635 > <PUBCHEM_SHAPE_MULTIPOLES> 899.7 21.82 3.34 1.85 0 0 -0.03 0 6.6 0 -2.42 0 0 -3.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 2138.312 > <PUBCHEM_SHAPE_VOLUME> 439.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM033271: 4',4''-Dihydroxyanigorootin
