Toggle navigation
LMDB
Browse
Metabolites
Biofluids
Classes
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About the Livestock Metabolome Database
Citing the LMDB
Statistics
Data Sources
Other Databases
Wishart Research Group
Contact Us
metabolites
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 LMDB00845 (3beta-Hydroxychol-4-en-24-oic acid)
5283964 -OEChem-10111910563D 65 68 0 1 0 0 0 0 0999 V2000 7.1819 -0.3293 1.3649 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6298 -0.7934 2.6868 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3760 -0.8126 0.5422 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 0.5204 -0.7639 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3742 -0.8118 -0.4968 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1237 -0.7412 -0.8111 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7720 0.3631 0.0835 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5503 0.0834 -0.4113 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5087 1.5799 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3276 0.4867 -0.1330 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2350 -1.8462 -1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0127 1.7140 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 -1.3209 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8127 -2.0919 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0162 1.0096 -2.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6701 1.0241 -0.8329 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9598 -0.9089 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -2.0071 -0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9108 1.4347 0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6726 1.0734 -1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4180 1.2858 1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0391 0.4256 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0384 -1.1734 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4540 2.4084 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7778 -0.1445 1.5265 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1793 0.1130 1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5056 -0.5410 1.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4573 -1.0450 0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 -0.4884 -1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6306 0.0279 1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5711 -0.0430 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7065 1.3181 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 2.5739 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1244 -2.8446 -0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9751 -1.9167 -2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 2.1849 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3841 2.4098 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1648 -1.2928 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2554 -1.9900 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3809 -2.8574 -1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 -2.4242 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0160 1.1296 -2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4973 0.3194 -2.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4943 1.9854 -2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6833 1.1446 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4845 -1.8206 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 -2.9825 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 1.2283 1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6865 2.4817 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 1.0302 -1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1806 0.5338 -2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3763 2.1246 -1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9447 1.5772 0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7784 1.9758 1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8315 1.1259 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2254 -0.4835 -1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4179 -2.1913 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1376 2.3562 0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7454 3.0057 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3909 2.9784 -0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5489 -0.2997 2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4170 -0.5938 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1071 1.0330 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4027 -1.2232 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4898 -1.2147 2.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 64 1 0 0 0 0 2 27 1 0 0 0 0 2 65 1 0 0 0 0 3 27 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 25 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 26 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 25 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5283964 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 5 1 6 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.68 10 0.14 17 -0.28 18 0.14 2 -0.65 23 -0.29 25 0.42 26 0.06 27 0.66 3 -0.57 57 0.15 64 0.4 65 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 3 2 3 27 anion 5 4 5 8 11 13 rings 6 10 17 19 21 23 25 rings 6 4 5 6 7 9 12 rings 6 6 7 10 14 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <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> 0050A07C00000003 > <PUBCHEM_MMFF94_ENERGY> 80.2605 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.899 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18409727387026136792 10554248 39 13829016673418456829 10693767 8 12107773125687970584 10906281 52 17131837615915885324 11646440 116 18202002127137124968 12035758 1 18411418423093248283 12403259 118 18187367584632996909 12596602 18 17313101960082993737 12633257 1 18201718487739275573 12788726 201 16415479298961118864 12892183 10 18339083679564311941 13140716 1 18127121090228599044 13540713 4 18124876750677908780 13540713 5 17983008148578765325 13583140 156 17241308188705644637 13782708 43 17022903436832351595 14251764 18 17775562074501278301 14251764 30 16950279615828148673 14341114 176 18342462530161949629 14849402 71 17416960802140710753 15081414 286 17988926647962237152 15188451 53 17022904566841130403 15196674 1 18271513274199747982 15238133 3 15913325788699174234 15475509 35 17023450994108203336 15880784 105 15864074282198602781 17349148 13 14201401534401617852 1813 80 17458349615070396245 18222031 100 12540693734480293172 18785283 64 18263365952529855149 19377110 9 17917711292821186553 1979834 28 18343590624681270158 20028762 73 16153426155604352354 20775438 99 13047939254704686833 21033648 29 18339351990730361377 21267235 1 18341055121103456422 21424621 283 15123519094798677779 21623969 137 18410294705135338915 21637258 2 16226046704238723475 21781051 124 18261407641407367150 21781055 127 17203341018282675888 21792934 111 18339640049807449853 22122407 14 15984822704710819059 22149856 69 18270983266808868203 22182313 1 18192419793233175908 22224240 67 18060142042559385775 23559900 14 17988352686403577286 23569914 152 8427555927756412233 25147074 1 18128531768221390069 29717793 49 12901545736786586787 3545911 37 18201432567661220158 3680242 22 18272362075685619986 392239 28 18272088318633225899 4093350 32 15985108488272735870 4340502 62 18272934924900673190 465052 167 17676492769228617460 5104073 3 18268149756165832673 5385378 56 17561089077029376670 59682541 35 18339641239096263827 59755656 215 18201152158205820230 7495541 125 17313109660922062213 > <PUBCHEM_SHAPE_MULTIPOLES> 538.04 16.22 2.03 1.68 9.36 0.11 0.36 0.77 11.79 -0.59 -0.39 1.2 -0.01 0.94 > <PUBCHEM_SHAPE_SELFOVERLAP> 1132.196 > <PUBCHEM_SHAPE_VOLUME> 301.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for LMDB00845 (3beta-Hydroxychol-4-en-24-oic acid)
