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 BMDB0000369 (3b,17b-Dihydroxyetiocholane)
53477687 -OEChem-03232312143D 53 56 0 1 0 0 0 0 0999 V2000 -4.9677 1.1123 0.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1005 0.0872 0.6298 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3798 0.4360 -0.0788 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4991 -0.8114 -0.4203 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8153 -0.7124 0.3586 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7760 0.3898 -0.8072 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6188 0.5549 0.0084 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4930 -0.9619 -0.4753 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4012 1.7643 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7806 1.7751 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 -2.1178 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8439 -1.8329 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8628 0.3123 0.8845 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6069 -2.1823 -0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7078 1.5615 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1584 -1.1897 0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0046 -1.0263 0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6054 0.5151 -2.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0247 0.6733 -1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 1.4877 1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8795 0.1653 1.3625 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5740 0.3816 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 -0.8193 -1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5473 -0.6703 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3788 -1.0459 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5301 1.9769 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1734 2.5997 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3073 2.7047 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6282 1.7866 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3558 -2.9738 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 -2.2345 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5821 -2.7031 0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9396 -2.1722 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6384 0.5188 1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 -2.2712 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 -3.1021 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 2.5300 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5975 1.5633 -1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9640 -1.3692 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4811 -1.6240 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 -1.0822 1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 -1.9495 1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 1.5020 -2.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5683 0.3895 -2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9259 -0.2315 -2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5818 1.6011 -1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1637 0.6900 -2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6658 -0.1520 -1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3309 1.6222 1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8701 2.3199 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1353 0.1068 2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7259 0.8348 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6491 0.8457 0.8928 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> 53477687 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 8 2 17 16 9 4 5 11 14 7 12 6 3 13 10 > <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> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 0330013700000001 > <PUBCHEM_MMFF94_ENERGY> 74.7621 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.726 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18261954141435136643 10366900 7 18130775763805204592 10646746 165 18341615897244133160 10759866 29 17896046610244442972 1100329 8 14160016427711846768 11132069 177 18409453578987932035 12011746 2 18411130308698270206 12077114 3 17749938977986151277 12119455 92 16773794822911071348 12236239 1 17894354401835752484 12251169 10 18334572447563648498 12382932 28 18412265051383813907 12403814 3 17821729447060618453 12553582 1 18337408105437481693 12633257 1 18342162367845818712 13140716 1 18338234971987244393 13224815 77 18272088305447740871 13581323 91 18333447655673991632 13583140 156 17241026765242128389 13675066 3 18113901554785417329 14081887 123 18273496779953672529 14178342 30 18411427210912768897 14223421 5 18341050705322934532 14289901 80 15841558448756584463 14341114 176 18411139113228356906 15196674 1 18410857693537549115 15375358 24 18342457028445999905 15536298 74 18272658908890660247 15788980 27 17312816087439099269 16945 1 18265335014603545023 17349148 13 18336252518379046623 17804303 29 18194688072957895806 17980427 23 18260826059331493308 1813 80 17022620841328034382 18186145 218 18342746203771493391 19784866 170 18413109450475420922 19862831 5 9727639409734684570 200 152 18272076219889883103 20559304 39 18334869306981383692 20715895 44 17970337123689342277 21452121 103 18200876171295207563 21756936 100 17700119191984757176 22182313 1 18191302680591874855 2334 1 18337678619314813599 23402539 116 18201429307185001981 23419403 2 16390352048020140577 23463225 33 18333453161579393989 23557571 272 17917153904550174855 23559900 14 18341345404783635350 2748010 2 18410584959025345655 2838139 119 14979091722993664178 296302 2 17274820263796167299 34934 24 18341890762883308115 394222 165 17316783254215065988 4340502 62 18340774763160822185 474 4 17846495954417504040 495365 180 17703224001818903403 5104073 3 18339654352027402027 58807428 26 18335975407015678274 633830 44 17846218886167117508 7097593 13 18040987406682611970 7364860 26 18058172734917588526 84936 31 17059777689658183198 9709674 26 18341614759352249271 > <PUBCHEM_SHAPE_MULTIPOLES> 420.43 8.23 2.1 1.37 1.7 0.46 -0.52 -0.81 3.1 0.11 -0.04 -0.69 -0.21 0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 891.167 > <PUBCHEM_SHAPE_VOLUME> 233 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0000369 (3b,17b-Dihydroxyetiocholane)
