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 HMDB0061652 (3-Hydroxyhexanoic acid)
11829482 -OEChem-10241911213D 21 20 0 1 0 0 0 0 0999 V2000 0.1327 1.0929 0.8997 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2499 -0.8035 0.4707 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4547 0.9883 -0.6795 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2408 0.1699 -0.1827 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5906 -0.5538 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8115 0.3708 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 -0.8018 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1368 -0.3645 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2701 -0.0982 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2066 0.7441 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6611 -1.3031 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6328 -1.0942 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 1.1222 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 0.9146 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8859 -1.3510 0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 -1.5207 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2524 -1.1002 -0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9710 0.3413 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2028 -0.8882 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6341 1.6652 0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1127 -0.3378 0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 20 1 0 0 0 0 2 9 1 0 0 0 0 2 21 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11829482 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 36 18 24 35 33 13 29 19 15 12 27 30 4 10 17 9 23 22 31 5 11 16 25 8 34 28 14 32 2 7 1 20 21 26 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.68 2 -0.65 20 0.4 21 0.5 3 -0.57 4 0.28 7 0.06 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 8 hydrophobe 3 2 3 9 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 00B480EA00000003 > <PUBCHEM_MMFF94_ENERGY> 5.5205 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.504 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 14764631914785448082 12932764 1 18272359893330699238 14325111 11 18259703393677273374 14390081 3 18334008393503088188 15310529 11 18040991830345542715 21293036 1 18202559592248179086 29004967 10 17917715699025193299 3248919 1 15647061447188541130 5460574 1 9727637202131952950 > <PUBCHEM_SHAPE_MULTIPOLES> 167.61 6.13 0.98 0.73 3.01 0.08 0.03 -0.71 -0.11 -0.29 0.05 -0.11 0.09 0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 306.65 > <PUBCHEM_SHAPE_VOLUME> 106.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for HMDB0061652 (3-Hydroxyhexanoic acid)