Toggle navigation
HMDB
Browse
Metabolites
Diseases
Pathways
Biospecimens
Classes
Proteins
Reactions
Metabolite Library (HML)
BMI Metabolomics
Age Metabolomics
Gender Metabolomics
Geno Metabolomics
Pharmaco Metabolomics
Diurnal Metabolomics
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
LC-MS CMM Search (New)
Downloads
About
About the Human Metabolome Database
Release Notes
Citing the HMDB
Help/Tutorial
What's New
Statistics
Data Sources
Other Databases
Wishart Research Group
Contact Us
metabolites
diseases
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.
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Showing structure for HMDB0072861 (MG(0:0/13:0/0:0))
9814491 -OEChem-10121907423D 52 51 0 0 0 0 0 0 0999 V2000 4.3633 -0.0574 0.2006 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4299 0.9916 -1.8551 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7320 -1.3686 1.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7147 -2.2999 0.2793 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4261 0.7418 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1193 1.0270 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6299 0.3786 -0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 1.4438 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9188 0.1595 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 1.6271 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0824 -0.2079 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 2.0082 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4086 -0.4060 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7947 2.2269 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5542 -0.8442 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8498 -1.0144 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2303 1.0024 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7766 -1.2849 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -2.0934 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 -2.0302 -0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2528 -0.0723 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6848 1.6261 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2939 1.8183 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8323 0.1286 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 1.1790 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3935 -0.5288 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 2.3772 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1739 0.6781 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7667 -0.6393 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1656 1.0711 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 0.6959 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1936 2.4068 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8331 -1.1292 -0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2102 0.5777 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6224 1.2270 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 2.9305 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6805 0.5309 0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2699 -1.1575 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6004 2.5067 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6773 3.0518 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2983 -1.7916 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7031 -0.1003 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1486 -0.0743 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7415 -1.7746 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6561 -1.3280 -0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4312 -1.0833 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8864 -3.0536 0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9864 -2.2731 1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7864 -2.9794 -1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 -1.4273 -1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2079 -1.9199 1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9252 -2.7695 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 17 2 0 0 0 0 3 19 1 0 0 0 0 3 51 1 0 0 0 0 4 20 1 0 0 0 0 4 52 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9814491 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 30 11 2 14 13 12 65 45 61 4 24 56 20 33 44 59 38 69 31 62 37 32 28 55 19 9 23 18 36 63 29 25 40 49 48 26 66 43 39 21 57 16 10 3 47 52 50 54 17 22 27 51 42 41 64 53 58 6 67 34 7 35 46 8 60 68 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.43 14 0.06 17 0.66 18 0.28 19 0.28 2 -0.57 20 0.28 3 -0.68 4 -0.68 51 0.4 52 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 0095C1DB00000001 > <PUBCHEM_MMFF94_ENERGY> 9.8109 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.447 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 11167940273716687845 10066227 49 18409448081931342827 11719270 70 16845299341415594557 12838863 1 18189327984233431202 13533116 47 18201719578503064161 14216079 64 18410573990295802981 14251740 57 17774451460525746854 14347332 77 18341050723073217609 15183329 4 18272941535525027385 15352257 5 18408888473409671771 1754908 1 13038909976220692911 17857418 61 18272369763070638929 18335252 114 11818991872772173154 20645477 70 18407760331250299904 21344244 78 17060335219415709384 21360443 89 18042677297275837666 3014965 18 18411416203075255933 33532 11 18412543245891733607 34797466 226 17168145676072124301 397830 11 10951757634674370997 439807 62 18333450932739573067 59682541 52 18041003976824688909 6025842 7 18338520845739141924 6438161 24 18334851714637109883 > <PUBCHEM_SHAPE_MULTIPOLES> 388.11 25.89 2.42 1 62.81 0.39 -0.19 14.88 -0.18 -5.08 0.25 -1.02 -0.04 -0.82 > <PUBCHEM_SHAPE_SELFOVERLAP> 717.063 > <PUBCHEM_SHAPE_VOLUME> 244.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for HMDB0072861 (MG(0:0/13:0/0:0))
