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 CHEM044324: 3-ethoxypregna-3,5-diene-21,17a-carbolactone
102303 -OEChem-10101915413D 61 65 0 1 0 0 0 0 0999 V2000 4.9002 0.5881 0.6832 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0980 1.1463 0.3349 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2254 0.1727 -0.6519 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4506 0.2689 0.3795 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6686 -0.9759 -0.0844 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1827 -0.9395 0.2985 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8933 -0.1362 -0.0413 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4867 0.3363 -0.2944 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8233 1.4898 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5064 -2.1426 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 -1.6461 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3243 1.6246 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0080 0.4226 0.1135 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5394 -2.2075 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 0.1003 -1.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4127 0.4932 1.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7028 -0.9184 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7072 1.5269 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0278 -2.0760 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8003 0.1174 -1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 0.7515 1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0410 0.6847 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2271 1.5853 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1472 -0.9053 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8546 0.2233 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8760 0.2293 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3733 0.1863 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 -1.0212 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1027 -0.9187 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4548 0.2191 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9097 1.4059 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3486 2.4081 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 -3.0467 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2573 -2.3904 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -1.8021 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5048 -2.2318 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2102 1.9206 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0692 2.4561 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2992 -3.0370 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1745 -2.4968 -1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9669 1.0884 -1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9003 -0.6457 -2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.3187 2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9376 1.4186 2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3977 0.5806 2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5074 1.3500 -1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2960 2.5166 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 -2.9980 -0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2252 0.7615 -2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2291 -0.8867 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6189 0.0565 2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 1.7651 1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2187 0.6968 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6671 2.1762 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4565 2.1114 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6621 -1.8625 -0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5818 -0.6227 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6193 1.1572 1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9093 0.2286 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6963 1.0259 -0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6602 -0.7303 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 22 1 0 0 0 0 2 22 2 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 14 19 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 18 23 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 102303 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.43 13 0.14 14 0.14 17 -0.14 19 -0.29 2 -0.57 20 0.06 22 0.66 23 0.14 24 -0.15 25 -0.06 26 0.28 3 -0.36 48 0.15 56 0.15 7 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 acceptor 1 3 acceptor 5 1 7 15 20 22 rings 5 4 5 7 10 11 rings 6 13 17 18 23 24 25 rings 6 4 5 6 8 9 12 rings 6 6 8 13 14 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00018F9F00000001 > <PUBCHEM_MMFF94_ENERGY> 84.2491 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.634 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18113898290895433856 10366900 7 17346595274824621650 10498660 4 18410573964278118380 106641 1 15357985589987698389 10906281 52 18339940246298547551 11578080 2 17344048921985442971 12011746 2 18272370875530335806 12107698 1 16128658548139986721 12166972 35 18273496784307350817 12236239 1 17989487399134638809 12390115 104 18200602372058492801 12403259 415 18342726413095514953 12516196 113 18413670210038199901 12788726 201 17845654742049219169 12838862 33 18338498811849622325 13073987 5 18261391083954538985 13533116 47 17917709050437385879 13914758 101 14189306932724847483 14251764 18 18407477765451693991 14617045 38 18411138034891034231 14790565 3 18337955575774997141 15131766 46 15142959684380498406 15183329 4 15985109591831455939 15196674 1 18337105661871210766 15849732 13 18186803586791366789 1601671 61 18334290968450304188 17349148 13 18060415794577912021 18335252 98 18187089464447646515 18608769 82 18336548313214799379 18681886 176 18272362130866183872 19319366 153 17894625946532135826 200 152 18060133237337988473 21033648 29 17845357998722162546 21150785 3 18411139147155734189 21267235 1 18337674101088644634 221357 26 17203610376275630960 23522609 53 18194991615656473445 23559900 14 17988635354315579528 23569943 247 17486230928207807118 3178227 256 18334305271050089721 335352 9 18411699920051093789 34797466 226 17917997187388232388 34934 24 18409161121864488290 350125 39 18411136927174619657 3545911 37 18411135839893486735 4073 2 17967256420187121635 4093350 32 16630525163482635632 4325135 7 18186241722958288477 4340502 62 16008749104259816282 474 4 17095250241610286030 5104073 3 18262514771662931721 58260988 393 15864062144320136716 59682541 35 18187652427533344009 59755656 215 18131074814062540015 70251023 43 18046627802923661210 > <PUBCHEM_SHAPE_MULTIPOLES> 538.04 17 1.86 1.14 12.4 0.7 0.21 -3.87 -0.93 -0.27 -0.06 -0.69 -0.2 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 1162.574 > <PUBCHEM_SHAPE_VOLUME> 295.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM044324: 3-ethoxypregna-3,5-diene-21,17a-carbolactone
