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 FDB000812 (p-Mentha-1,3,5,8-tetraene)
62385 -OEChem-09042102163D 22 22 0 0 0 0 0 0 0999 V2000 -0.6818 -0.0257 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 0.0128 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 -1.2054 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 1.1734 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1361 -0.0458 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4256 -1.1862 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3951 1.1925 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 0.0332 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8923 1.1854 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8482 -1.1343 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4622 -2.1554 -0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5209 2.1094 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 -2.1104 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9155 2.1326 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9874 0.8169 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0092 -0.9176 0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9660 0.2149 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 1.5480 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8272 1.9869 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9556 0.9741 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9341 -1.1220 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3846 -2.0445 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 7 2 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 62385 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 0.03 10 -0.3 11 0.15 12 0.15 13 0.15 14 0.15 2 -0.14 21 0.15 22 0.15 3 -0.15 4 -0.15 5 -0.17 6 -0.15 7 -0.15 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 6 1 2 3 4 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 0000F3B100000003 > <PUBCHEM_MMFF94_ENERGY> 29.3889 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 17988926673642038966 10857977 72 18410568517689816571 12032990 46 18341622511873739462 12138202 97 18041547058411846919 12897270 3 18412825759200652917 12932764 1 17918269882997745327 14325111 11 18410292527555160676 16945 1 18202283606287125802 17844478 74 18261403294588538875 19026448 5 16805322197719175946 193761 8 17548138831555816486 19973954 147 18408605881187439813 20201158 50 18410854335073687511 21040471 1 18268708479665595396 23235685 24 18412820283386395276 23402655 69 18198046003334500189 23552423 10 18260833687066634391 2748010 2 18268706280457944436 29004967 10 18413393128675447875 3248919 1 16515689952410121283 5084963 1 18341334504029920297 528886 8 18340481188396218225 53812653 166 18341608204973543376 > <PUBCHEM_SHAPE_MULTIPOLES> 205.8 4.9 1.45 0.67 0.42 0.01 0 0.09 -0.05 -0.37 -0.01 -0.09 0 0.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 422.547 > <PUBCHEM_SHAPE_VOLUME> 114 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB000812 (p-Mentha-1,3,5,8-tetraene)