Toggle navigation
Browse
Foods
Compounds
Nutrients
Contents
Search
ChemQuery Structure Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
Reports
Examples
About
About the FooDB
Other Databases
Database Schema
Foodb API
FAIR Compliance
Wishart Research Group
TMIC Wishart Node
Contact Us
foods
compounds
nutrients
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 FDB093547 (6-Methyl-5-hepten-2-ol )
20745 -OEChem-09042102353D 25 24 0 1 0 0 0 0 0999 V2000 2.4928 1.2627 -0.3686 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0632 -0.6044 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 -0.1512 -0.1937 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0136 -0.2727 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 -0.7115 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4705 -0.5159 0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3403 0.0163 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7086 -0.4876 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 1.4643 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0627 -1.6861 0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7627 -0.1182 1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7923 -0.6121 -1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0359 0.7935 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2796 -0.7864 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 -1.7564 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2113 -0.0169 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4798 -0.1824 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4955 -1.5966 1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 1.5223 -0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 -1.5366 0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4786 0.0971 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8717 -0.4118 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 1.7729 0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4407 1.6658 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6765 2.1061 -0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 20745 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 7 31 20 29 22 27 33 21 28 24 26 4 30 19 2 5 12 14 23 10 16 32 6 25 1 17 3 15 34 9 18 11 13 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 15 0.15 19 0.4 3 0.28 4 0.14 5 -0.29 7 -0.28 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 1 donor 3 7 8 9 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0000510900000007 > <PUBCHEM_MMFF94_ENERGY> 7.5303 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18272092712384821443 11062470 55 10159697997206307794 12162725 195 18410576175600771833 12897270 3 8646765603692925846 12932764 1 17132111329570070814 14325111 11 18341896272709176975 14390081 3 17203607064602520731 177051 138 17821731645451098579 18342897 137 14129068040370600209 18342897 55 12175322739531870866 20201158 50 13117999989581964817 20211469 26 17530962488550730483 20281407 28 15213020440151830459 20711985 344 13624353621303564070 21028194 46 17775568615272434782 21293036 1 14117792527010515199 23235685 24 15985385573207280955 3248919 1 18412541011564578798 > <PUBCHEM_SHAPE_MULTIPOLES> 179.35 6.26 1.15 0.88 0.62 0.45 0.01 -0.1 1.74 -0.27 0.01 0.23 -0.06 -0.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 323.393 > <PUBCHEM_SHAPE_VOLUME> 116.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB093547 (6-Methyl-5-hepten-2-ol )