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 BMDB0006046 (5a-Androst-3-en-17-one)
11807837 -OEChem-03232314503D 48 51 0 1 0 0 0 0 0999 V2000 -4.7406 -1.1096 -0.6054 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 -0.4405 -0.3257 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3605 0.7826 0.2531 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7980 0.7054 -0.2686 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9382 -0.4140 0.1099 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5049 -0.5845 0.1981 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2954 -1.7861 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 0.9534 -0.3719 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3114 2.1142 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7873 -1.7701 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7966 2.1458 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7894 1.8154 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 -1.5281 -0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8959 -0.2704 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1256 1.2289 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0736 -0.6087 1.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6385 -0.7673 1.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0273 1.0377 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2659 -1.4503 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8046 -0.0540 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4216 -0.3250 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3824 0.7251 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 0.6904 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2051 -2.0592 1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 -2.5892 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 1.0303 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 2.9423 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2057 2.2972 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8786 -1.7247 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2556 -2.7151 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2254 3.0872 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9171 2.1572 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5626 2.7513 -0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8152 2.0287 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6088 -1.4496 -1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -2.5248 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3184 1.4912 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9542 1.5403 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 -0.4513 1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4456 0.0779 2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7935 -1.6261 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2031 0.0446 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1851 -1.6918 1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6723 -0.8311 2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4928 2.0176 -0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8086 -1.9890 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4806 -1.9713 0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8800 0.0626 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 19 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 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 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11807837 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.57 14 0.45 15 0.06 18 -0.29 19 0.14 20 -0.29 45 0.15 48 0.15 6 0.06 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 5 4 6 12 14 15 rings 6 2 3 4 6 7 10 rings 6 2 3 5 8 9 11 rings 6 5 8 13 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 00B42C5D00000001 > <PUBCHEM_MMFF94_ENERGY> 60.7357 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.465 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17749106703460490211 10498660 4 18336261245610271221 10967382 1 18411701006271650420 11132069 177 18413102879565822128 11471102 20 18411136957049181524 116883 192 18127137377313895292 12011746 2 18408601448664892813 12236239 1 17967530156291621042 12403259 226 18341044211791793093 13140716 1 18267029353463746361 13221675 6 18408324414668476658 13224815 77 18410856555344828841 13296908 3 18334019397235602850 14115302 16 17676215688209244038 14223421 5 18048039858803972083 14790565 3 17836373644214781105 15099037 51 18410853235667490045 15196674 1 18411418397239022308 15309172 13 18271816726033683531 15375358 24 18411418401808270110 15442244 35 18412545379662239740 15536298 74 18342455958825167308 15848702 151 17845945030335614326 16752209 62 18410848828867630857 16945 1 18266466601110475292 17349148 13 17775002401302111231 17802600 8 18411416236902146869 17804303 29 18412546513433528573 18186145 218 17821725018347923437 19591789 44 18410854317846514590 19862831 5 18334577927709900476 200 152 18060698399051900221 20510252 161 18272090465837643377 20645477 70 18409727404327260276 21029758 11 18343299262531633649 21267235 1 18411709781053600374 21452121 103 18271232920368056176 221357 26 18411695487560656029 221490 88 18264776634516367058 23402539 116 18342170038662651238 23493267 7 18041001717349540211 23559900 14 18343578551723438048 2748010 2 18409728460715232612 2871803 45 18187641409919057292 296302 2 18408605850753182765 3004659 81 18261114024747586286 335352 9 18267304231344310228 34934 24 18410851084147356900 350125 39 18412267229560279185 4214541 1 18411419488239921229 474 4 17386575798718317228 4921388 177 16226341398977000841 5104073 3 18411419501034964680 633830 44 17676490575080591022 69090 78 18342737433438004735 7364860 26 18271240650892489704 74978 22 18340484564224681987 9709674 26 18337111262735430951 > <PUBCHEM_SHAPE_MULTIPOLES> 405.72 8.67 2.15 0.99 0.5 0.46 0.44 -0.75 -1.22 0.04 -0.14 -0.16 -0.24 0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 869.357 > <PUBCHEM_SHAPE_VOLUME> 223.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0006046 (5a-Androst-3-en-17-one)
