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 BMDB0000554 (Dihydroandrosterone)
15818 -OEChem-09232115533D 53 56 0 1 0 0 0 0 0999 V2000 -5.1541 -1.1049 -0.3292 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 0.0442 -1.6721 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 -0.4380 -0.2108 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5992 0.7888 0.2868 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9886 0.7264 -0.3563 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7006 -0.4224 0.3616 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7547 -0.5618 0.0061 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3443 0.9425 -0.0439 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5219 -1.7780 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9645 -1.7567 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1098 2.1123 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9964 1.8354 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0805 -0.2745 -0.7275 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5474 2.1430 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 -1.5545 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3544 1.2157 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 1.0438 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6927 -0.6290 1.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.7602 1.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0454 -1.4697 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 -0.1025 -0.2537 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3277 -0.3251 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7129 0.7404 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8313 0.7418 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3080 1.0075 -1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5415 -2.0467 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0097 -2.5874 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9251 -1.7096 -1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4654 -2.6998 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4410 2.9511 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1148 2.2762 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7947 2.7383 -0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9868 2.1172 0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9523 -0.4103 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0184 3.0759 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5541 2.1679 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4382 -1.5221 -1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 -2.5383 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0840 1.3593 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7684 1.6985 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2257 1.9985 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9428 1.0545 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3351 -1.6298 2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6897 -0.5336 2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0559 0.0906 2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5342 -1.6996 1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0729 -0.8068 2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6029 0.0436 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1969 -1.7026 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5715 -2.2437 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6753 -0.0619 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4172 -0.8599 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1192 0.9074 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 52 1 0 0 0 0 2 21 1 0 0 0 0 2 53 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 17 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 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 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 20 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 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 21 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15818 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.68 13 0.28 2 -0.68 21 0.28 52 0.4 53 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 5 5 7 12 13 16 rings 6 3 4 5 7 9 10 rings 6 3 4 6 8 11 14 rings 6 6 8 15 17 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00003DCA00000001 > <PUBCHEM_MMFF94_ENERGY> 75.1121 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.687 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17894909655001882371 10498660 4 18336259050913663925 10759866 29 17823133432698042840 10967382 1 18411978074516911272 11132069 177 18341323474738643920 11471102 20 18412259558342045372 12011746 2 18408881832904500605 12236239 1 17967529052416460730 12403259 226 18341322392660450017 12403259 415 18272080604909255753 12788726 201 18194679263716637401 13134695 92 15554444128494276424 13140716 1 17906445880918461048 13221675 6 18408038528670669306 13224815 77 18040148522138380928 14790565 3 17980206279403625129 15099037 51 18411696561154533525 15163728 17 16083028717583535927 15196674 1 18411415094435558325 15309172 13 18343869917856753139 15536298 74 18271801362993720536 15848702 151 17489598835248873014 1601671 61 18410573942302336340 16752209 62 18339633452136173217 16945 1 18265897049734213400 17349148 13 17489870448949042863 17804303 29 18413670218765096181 18186145 218 18060425724458021330 19591789 44 18339075986761127718 19862831 5 18334857203700311276 200 152 17989202651139712441 20645477 70 18338792420135305020 20871999 31 18408888420941194782 21267235 1 18412269436482268958 21452121 103 18200297927644058904 221357 26 18412821387430529805 221490 88 18265054806631565659 23175994 123 17060341824769013048 23402539 116 18342450409806379998 23493267 7 18113620070965642747 23559900 14 18201147832419742728 2748010 2 18410002243479427497 2871803 45 18261105274996994152 296302 2 14923945656318336752 3004659 81 18261111812786837110 335352 9 18267863887041919716 34934 24 18411129256230867944 350125 39 18411702072062193965 4214541 1 18411697664866377797 4340502 62 16298393418089453697 474 4 17241054309484699924 4921388 177 16298398980214370969 4990 188 18202284684614074260 5104073 3 18411416189599342265 633830 44 17676207991949583406 69090 78 18343578564260082911 7364860 26 18199742712441473104 74978 22 18341325690736001203 7832392 63 18340762736608944868 9709674 26 18337105791131614835 9981440 41 17325769678908701160 > <PUBCHEM_SHAPE_MULTIPOLES> 420.43 9.29 2.1 1.09 0.12 0.44 -0.29 -0.81 2.06 0.19 0 -0.33 -0.19 0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 890.647 > <PUBCHEM_SHAPE_VOLUME> 232.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0000554 (Dihydroandrosterone)
