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 CHEM017606: Beclomethasone
20469 -OEChem-10091912423D 57 60 0 1 0 0 0 0 0999 V2000 1.5587 -0.1181 -1.8945 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0310 -0.1462 -1.9702 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4141 -2.1529 1.3805 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2091 -1.6007 0.6504 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6851 -0.6521 -0.1046 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4614 0.0717 -1.2897 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7531 -0.3022 0.1410 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9006 0.9571 -0.1408 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5031 0.8899 0.4850 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3044 -0.3567 -0.0662 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0834 0.1130 -0.5616 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8356 2.0961 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0135 -1.5176 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 1.6536 -0.3253 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4449 -1.6658 0.0443 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7554 -0.4217 0.5993 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2734 2.2116 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0189 -0.5391 1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 2.1470 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4380 0.9400 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2803 -0.7107 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3459 2.1276 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7466 -0.6906 2.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 -1.5559 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6253 1.0883 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5668 -0.3841 -0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7660 -1.4091 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3727 -0.0724 -0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7696 1.0583 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 0.7732 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8729 2.2161 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5225 3.0536 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -1.4333 -1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5775 -2.4332 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 2.1523 -1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9181 -2.4596 -0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7334 3.0291 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3297 2.4806 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 0.1090 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2936 -1.5775 1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1358 -0.3541 2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 2.1144 1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2070 3.0773 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4344 1.5321 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1750 3.1667 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3105 2.1253 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 -0.0777 2.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 -1.7380 2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7286 -0.4760 2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9507 -1.1042 -2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1891 -2.5657 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0700 -2.9961 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0786 2.0644 -0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6261 -1.0459 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6185 0.6379 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3082 -2.2616 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6652 -0.0176 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 50 1 0 0 0 0 3 15 1 0 0 0 0 3 52 1 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 57 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 22 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 20469 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.29 10 0.29 11 0.34 15 0.28 16 0.28 19 0.14 2 -0.68 20 -0.28 21 0.45 24 -0.29 25 -0.14 26 0.34 27 -0.14 28 0.54 3 -0.68 4 -0.57 5 -0.68 50 0.4 51 0.15 52 0.4 53 0.15 56 0.15 57 0.4 6 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 5 7 8 11 12 14 rings 6 16 20 24 25 27 28 rings 6 7 8 9 10 13 15 rings 6 9 10 16 17 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 9 > <PUBCHEM_CONFORMER_ID> 00004FF500000001 > <PUBCHEM_MMFF94_ENERGY> 108.3032 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.996 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18186238428765949185 10863032 1 18334857195421509378 11488393 25 17416138182659580071 11963148 33 18342449374652015631 12011746 2 18407761456188391828 12107698 1 18202001031988977453 12166972 35 17967534583844040053 12236239 1 17968095291697626455 12403259 415 18261382365097263845 12788726 201 18335979783666376729 13140716 1 18339632348208610064 13224815 77 18259982660761186529 13533116 47 17704070750205341952 13782708 43 16200423702323621391 13944108 23 16318358049453708813 14341114 176 18411983585250219305 14787075 74 18335143063991573082 14790565 3 18410863126772015856 15142383 8 13686305651310032363 15196674 1 18412824659752581992 15788980 27 15697995215111982580 1601671 61 18340769230721036608 16945 1 18271793675165479264 17349148 13 17275107240647057222 17844677 252 18130792260653600392 18186145 218 18187075135671517816 18608769 82 18261960776674552883 18681886 176 18343860043874756208 200 152 17775564234727617681 20028762 73 17917984014370582591 20691752 17 17822010874043998760 21033648 29 18260817228805093500 21236236 1 18341898459464930009 21267235 1 18342744031029724877 21279426 13 18268713818626527324 221357 26 18342455941381605996 22393880 68 18336539417773085340 23402539 116 18272370841481963748 23522609 53 18055946313749761489 23557571 272 17988927751837183229 23559900 14 18335137647826972105 23569914 152 17335034782395692703 296302 2 15502375621463118824 3004659 81 18262803961403543486 335352 9 18269836410944614093 34797466 226 17846223284809636852 350125 39 18412265017477950953 4340502 62 16008744719203565778 46194498 28 17988648514681002028 465052 167 17988646319678244686 5104073 3 18342171141999982385 542803 24 18186802465298558348 59755656 215 18335421274719701479 633830 44 18411410696483901980 9709674 26 18339358681487165752 > <PUBCHEM_SHAPE_MULTIPOLES> 548.75 12.14 2.16 1.4 2.41 0.71 -0.08 -1.22 3.08 0.23 -0.43 -0.44 -0.32 0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 1176.492 > <PUBCHEM_SHAPE_VOLUME> 302.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM017606: Beclomethasone
