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 BMDB0006203 (5-alpha-Dihydrotestosterone glucuronide)
44263365 -OEChem-03232314353D 71 75 0 1 0 0 0 0 0999 V2000 -2.2010 -0.8595 0.6757 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4243 0.2039 -1.6789 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8993 0.5735 -0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 -3.0722 0.1874 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7401 -2.3626 0.3897 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2951 -0.0298 -1.2523 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4822 2.5403 -1.3712 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8084 2.9546 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4861 0.7407 0.7382 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1142 -0.3149 -0.2291 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9946 0.8753 0.4131 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2284 -0.4517 0.5766 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6633 -0.4799 0.0052 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3198 -1.6489 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3155 0.9342 -0.1389 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8040 -1.4604 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 0.0396 0.2508 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2069 2.0909 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1489 1.8742 1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7141 1.9604 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2972 1.3958 0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2843 -1.3861 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 -1.0554 2.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9484 -1.1146 1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8422 0.9080 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8095 -1.4510 -1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4246 -0.0726 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3798 -0.7510 -0.1213 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4010 -1.7583 0.4077 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7445 -1.6115 -0.3070 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0672 0.7503 -0.8283 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1974 -0.1518 -0.3491 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4083 2.1906 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 0.4005 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9974 0.0918 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9289 1.1878 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 -2.1982 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6778 -2.2945 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0898 1.2901 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6261 -1.1151 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2969 -2.4285 -0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2649 0.2083 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8119 2.7907 1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0129 2.5370 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2888 2.8999 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3958 1.8571 2.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1759 2.9417 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9309 1.6877 1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8335 1.3183 1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 2.1196 0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9768 -1.0124 -2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9009 -2.4099 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1686 -0.3930 2.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2943 -1.2728 2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2784 -2.0002 2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4847 -0.5611 2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0178 -1.1639 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5771 -2.1436 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1810 0.6362 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2466 1.9018 -0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1702 -1.9676 -1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1649 -2.0129 -0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1167 -0.9859 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5268 -1.6448 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 -2.0345 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8194 0.6065 -1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5559 0.1603 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7658 -3.1915 -0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7917 -2.0245 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9896 -0.2964 -2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7234 3.4831 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 28 1 0 0 0 0 2 27 2 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 29 1 0 0 0 0 4 68 1 0 0 0 0 5 30 1 0 0 0 0 5 69 1 0 0 0 0 6 32 1 0 0 0 0 6 70 1 0 0 0 0 7 33 1 0 0 0 0 7 71 1 0 0 0 0 8 33 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 25 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44263365 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 2 5 18 22 23 4 20 24 21 3 10 15 17 11 9 19 6 14 7 16 12 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.56 17 0.28 2 -0.57 25 0.06 26 0.06 27 0.45 28 0.56 29 0.28 3 -0.56 30 0.28 31 0.34 32 0.28 33 0.66 4 -0.68 5 -0.68 6 -0.68 68 0.4 69 0.4 7 -0.65 70 0.4 71 0.5 8 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 3 7 8 33 anion 5 11 12 17 19 21 rings 6 13 15 22 25 26 27 rings 6 3 28 29 30 31 32 rings 6 9 10 11 12 14 16 rings 6 9 10 13 15 18 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 12 > <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> 02A367C500000001 > <PUBCHEM_MMFF94_ENERGY> 106.1085 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.501 > <PUBCHEM_SHAPE_FINGERPRINT> 10940486 97 18187929551207569639 11135926 11 16845578603946538775 11456790 92 12252177520646430228 11719270 70 18201996604236865734 12166972 35 18335706082490923988 13690498 29 18340763862450208543 13782708 43 16128101049053600772 13811026 1 18343579651350883096 14118638 360 17821441353539805043 14294032 229 17604705552141518876 14856354 85 17967536800643263295 14933364 13 18409730672633692742 150020 25 18342739611418875820 15064986 266 18412267242808859737 15082195 135 18265060296297011604 15183329 4 18409445856299162841 15361156 5 18191031307568745607 1577012 14 17749387035801774729 16994733 274 17240760653432618116 17844677 252 18336548304382070233 18681886 176 18342172293462550368 20105231 36 18261398879869366819 21033650 10 17895195472212245409 21150785 3 17603588555906991110 21267235 1 18202008758371333898 21279426 13 18413386523015948016 21424621 283 17458346295097495193 21792961 116 18272374152474545819 221357 26 18273217491685274392 22393880 68 18410285917816724859 23081809 10 17313379015643390978 23559900 14 18343015614291032608 23569914 152 16837416696899310213 23576562 1 18190185766162940596 3004659 81 18410291428396928520 4073 2 18113901601793109834 4098825 35 18409168813744525765 445580 37 18333452040988802661 484989 97 18271250525095941978 504843 32 14779558914714403273 5283173 99 18409163307860294065 59755656 215 18410855439091240294 > <PUBCHEM_SHAPE_MULTIPOLES> 632.17 22 2.63 1.26 0.05 0.44 -0.1 -0.7 10.02 3.26 -0.11 -0.72 0.01 1.89 > <PUBCHEM_SHAPE_SELFOVERLAP> 1350.22 > <PUBCHEM_SHAPE_VOLUME> 344.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0006203 (5-alpha-Dihydrotestosterone glucuronide)
