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 FDB014500 ((+)-Neomenthol)
439263 -OEChem-09042107083D 31 31 0 1 0 0 0 0 0999 V2000 0.0680 1.5991 -1.1792 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 -0.2042 0.3063 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0007 1.1442 0.1713 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0049 -1.3117 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2038 -0.0818 -0.1721 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4666 1.0277 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4672 -1.4205 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1829 -0.1111 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6451 -0.2085 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9098 1.0106 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 -1.4438 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 -0.4783 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 1.9124 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4516 -2.2904 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0459 -1.1248 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2358 0.1886 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9747 1.9825 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 0.8314 1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 -2.1838 -0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 -1.7669 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2264 0.1107 -1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1828 0.7370 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1817 -0.9775 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 -0.4802 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7953 0.9184 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9831 0.9827 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5632 2.0024 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7665 -1.8178 1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9735 -1.3358 -0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 -2.2095 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 1.9296 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 439263 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 3 0.28 31 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 3 8 10 11 hydrophobe 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 0006B3DF00000001 > <PUBCHEM_MMFF94_ENERGY> 20.112 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18411140233993242155 10857977 72 18334571369189286169 12032990 46 18409455764904992947 12524768 44 18411981360246267422 14325111 11 18342739602533398857 14993402 34 18335708255706842077 15219459 52 18188219795947945887 15775835 57 18130791195554003746 161256 15 18336825299707683150 16945 1 18340766039159233672 193761 8 17548694540141739707 207724 885 18333735732010226451 23235685 24 18342172280519482995 23402655 69 18198043791753422861 23463225 33 18410857620581406546 23552423 10 18191870234702861678 2748010 2 18266175037239697333 29004967 10 17748827435938752992 369184 2 18131628980438283282 5084963 1 18261396577148872490 7364860 26 18202283602693849994 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 4.77 1.65 0.81 0.51 0.08 -0.1 0.56 0.78 -0.43 -0.13 -0.01 -0.19 0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 426.937 > <PUBCHEM_SHAPE_VOLUME> 134.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB014500 ((+)-Neomenthol)