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 CHEM042064: 5-androstene-3,17-dione
625380 -OEChem-03262311513D 47 50 0 1 0 0 0 0 0999 V2000 3.6141 -1.3145 -1.7304 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8491 0.4299 -1.6743 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5789 0.8177 0.2580 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0001 -0.4579 0.9037 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1087 0.9992 0.4971 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9624 -0.2880 0.3825 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5535 -0.6269 0.6414 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8263 -1.6770 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2758 -1.5488 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7181 1.9232 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1743 2.0516 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2912 0.7167 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2354 -0.3244 -1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0036 1.0152 -1.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8542 -1.2597 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3245 -0.1360 1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6582 1.8973 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1041 -1.5425 1.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7824 0.6793 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3441 -1.3402 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0369 -0.0142 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3954 0.7535 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1373 -0.3475 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2529 1.4437 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7964 -1.7920 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4182 -2.5976 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3026 -1.5529 2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8222 -2.4432 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6548 2.3591 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0729 2.7598 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 2.9292 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 2.2717 1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8892 1.3412 -2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1406 0.9431 -2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4471 -2.2759 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3545 -0.6743 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9232 -1.0481 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9227 0.6818 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1946 0.0530 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2340 2.8195 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6134 -2.5209 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 -1.0915 2.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1770 -1.7362 1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2965 0.1433 1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2122 1.6862 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8518 -2.0995 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 -1.6235 -2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 17 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 625380 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 33 32 12 29 36 10 18 23 14 19 40 16 41 5 35 2 25 20 43 26 9 8 28 39 13 15 31 24 38 17 45 27 3 21 37 7 22 6 30 34 42 11 4 44 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.57 11 0.14 12 -0.28 13 0.45 14 0.06 17 -0.29 19 0.2 2 -0.57 20 0.06 21 0.45 40 0.15 6 0.06 7 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 5 5 6 10 13 14 rings 6 3 4 5 6 8 9 rings 6 3 4 7 11 12 17 rings 6 7 12 15 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 10 > <PUBCHEM_CONFORMER_ID> 00098AE400000001 > <PUBCHEM_MMFF94_ENERGY> 55.3869 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.678 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18411409605852469675 10366900 7 13254509911494581478 10498660 4 17749965460696723052 10863032 1 17023187179366989515 11578080 2 18120060988818282088 11796584 16 15482666901632268013 12173636 292 17240479234791193687 12202030 40 16271934774541892356 12553582 1 18201452414093470577 12596599 1 17632025254894971223 12670545 2 18340476811982844879 13134695 92 16805590461735336324 13140716 1 18336553810245327184 13221675 6 18411709759261980139 13224815 77 18337115651980848738 13544653 18 15697995284364053503 13583140 156 16153716422426726649 13693222 15 11527956655189821787 14115302 16 18186237338023512882 14289901 80 14405187295773482667 15295992 7 13840269177973774060 15420108 30 16322012825997901800 16752209 62 18271528585294064337 16945 1 18261121733475203128 17349148 13 18188479203662368818 17980427 23 18339071688237686920 18186145 218 17968387822099407456 192875 21 18259979353947825976 19862831 5 18409171016925468719 200 152 18341321258261128099 20645477 70 18343305906782366886 20775530 9 16197373519529296302 21503847 285 13767925702496594350 231179 274 16877950446918810124 23402539 116 18272639143419340128 23419403 2 17325706706023555408 23557571 272 17703783696086907592 23559900 14 17418093179100366712 25 1 18113892741644550707 2748010 2 18048883184364979257 2838139 119 15215305329322279062 474 4 17967810535497867939 5161694 15 18334576853957501207 5262128 65 18058192616373897324 633830 44 18337406975460201569 74978 22 18041003980992464256 81228 2 18342185418598251352 9709674 26 18272655644799644978 9981440 41 17686052104369148824 > <PUBCHEM_SHAPE_MULTIPOLES> 420.43 8.01 1.99 1.59 1.87 0.27 0.45 -0.07 2.94 -0.21 -0.29 -0.05 -0.2 -0.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 907.731 > <PUBCHEM_SHAPE_VOLUME> 229.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM042064: 5-androstene-3,17-dione
