Toggle navigation
BMDB
Browse
Metabolites
Biospecimens
Classes
Pathways
Proteins
Reactions
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About the Bovine Metabolome Database
Citing the BMDB
Wishart Research Group
TMIC Wishart Node
Contact Us
metabolites
pathways
proteins
reactions
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 BMDB0006770 (5b-Dihydrotestosterone)
11302 -OEChem-03232314523D 51 54 0 1 0 0 0 0 0999 V2000 -4.9363 -1.1166 -0.6386 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9423 -0.1323 -1.7078 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5020 0.8227 0.4494 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3933 -0.4278 0.1680 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7835 0.7039 -0.3825 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5972 -0.5602 -0.0428 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7542 -0.3620 0.9539 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4852 0.9818 0.6168 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3895 -1.7553 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7384 -1.7844 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2466 2.1268 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8197 1.8229 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8043 -0.3377 -0.9748 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5893 2.2071 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1112 1.1657 -0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7117 -1.5385 0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0657 -0.6526 1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 -0.4488 2.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0419 1.0242 -0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -1.5328 -0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8548 -0.2062 -1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7742 0.8491 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6331 -0.3925 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4704 0.6428 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3520 1.0702 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 -1.9477 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 -2.5955 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5402 -1.8153 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2723 -2.7114 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3636 2.9860 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 2.2277 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5351 2.6826 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9596 2.1807 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5402 -0.5636 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1109 3.1210 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4092 2.3173 1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9474 1.3668 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3910 1.5799 -1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 -2.5047 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5908 -1.4831 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7226 0.1754 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6217 -1.5816 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 -0.6506 2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8243 0.3074 2.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 -1.4283 2.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4609 -0.3103 3.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6870 1.9031 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 1.0960 -1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -1.7052 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9511 -2.3268 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3109 -0.7855 0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 51 1 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 9 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11302 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.68 13 0.28 19 0.06 2 -0.57 20 0.06 21 0.45 51 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 5 6 12 13 15 rings 6 3 4 5 6 9 10 rings 6 3 4 7 8 11 14 rings 6 7 8 16 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00002C2600000001 > <PUBCHEM_MMFF94_ENERGY> 73.9677 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.655 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17968379043597880483 10498660 4 17894622639354213117 10759866 29 17676767565626083040 10863032 1 17095249098558290994 10967382 1 18338222890618910425 11578080 2 17131821024315115624 11961588 58 17604150444924109452 12236239 1 17822283557818467738 12553582 1 18272097067233726890 12788726 201 18055924186341606936 12892183 10 10951767422577297206 13134695 92 16343701053975641632 13140716 1 18265884783566391169 13221675 6 18336263539159503147 13224815 77 18113897173797508009 13296908 3 18412255134388658497 13544653 18 16271654373829193348 14289901 80 15647044937619014009 14790565 3 17765726719347723921 15163728 17 16372390495447658847 15196674 1 18410565176606225629 15238133 3 17896867786010348945 15536298 74 18272642489246492425 15635459 17 18412260670353472669 16752209 62 18339913810584943169 16945 1 18264766734595715929 1813 80 14189585126441612992 18186145 218 18131347514341644683 19862831 5 18409730642558566988 200 152 16917356917867451222 20233049 118 18335134276583411420 20645476 183 17676490561847821731 20645477 70 18201152251735212604 20871999 31 18410581664616273662 21069387 34 14979950371964007406 21637258 2 15841276935520801270 21756936 100 11676321499453998206 221357 26 18341891892333178221 22182313 1 18195816399594776170 22907989 373 17896021175474841437 2334 1 18409158922477151673 23402539 116 18339924818981495622 23493267 7 17967257481164856139 23557571 272 18201710748376935568 23559900 14 18202273727783639560 2748010 2 18337659901857965065 2838139 119 16009610095654042228 296302 2 14129059222707665749 3004659 81 18262520269928458534 3323516 105 18413108380954737212 474 4 16298396789775820614 4990 188 18343019990788379756 7364860 26 18129936918238297016 74978 22 18343015627228226883 9709674 26 18269547415738409927 9981440 41 17393616096520800388 > <PUBCHEM_SHAPE_MULTIPOLES> 420.43 8.1 2.1 1.49 1.92 0.46 -0.51 -0.87 3.88 0.07 -0.1 -1.01 -0.19 0.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 895.307 > <PUBCHEM_SHAPE_VOLUME> 231.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0006770 (5b-Dihydrotestosterone)
