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 FDB014298 ((R)-p-Menth-4(8)-en-3-one)
6988 -OEChem-10181901403D 27 27 0 1 0 0 0 0 0999 V2000 0.6231 -2.1083 -0.4701 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2246 0.0997 -0.1989 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4979 1.4128 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 -1.1032 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 1.4509 -0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 0.2537 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 -1.0746 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6213 0.0927 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9986 0.3051 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7648 1.5959 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7739 -0.9248 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3351 0.0228 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3852 1.5290 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0927 2.2643 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8777 -2.0267 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3982 -1.1483 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3399 2.3962 -0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2532 1.4804 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2177 0.9295 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1504 -0.8340 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5746 0.1766 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7705 2.0247 1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8053 1.4191 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3867 2.3396 -0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0840 -1.4827 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 -0.6429 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2363 -1.5738 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 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 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6988 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 6 3 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.57 10 0.14 11 0.14 4 0.06 5 0.14 6 -0.12 7 0.49 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 3 9 10 11 hydrophobe 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 5 > <PUBCHEM_CONFORMER_ID> 00001B4C00000001 > <PUBCHEM_MMFF94_ENERGY> 21.3103 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18408605872539229545 12251169 10 18408597050665815418 14325111 11 18410855477440114169 15775835 57 18271246118005763568 161256 15 18267875973132715999 16945 1 18340767031323059359 193761 8 17834114139249832869 19973954 147 18196373615339699489 20201158 50 18336827494399100107 20871998 184 18055641873587550647 21040471 1 18339924934507742964 23235685 24 18410571812161938341 23402655 69 18195229054834308061 23463225 33 18335137574849204464 23552423 10 18186801426264593286 241688 4 17617384982661377131 2748010 2 18337675312005184526 369184 2 18261386762958846481 5084963 1 18202278070185038200 528886 8 18339920514854565585 53812653 166 18198903793511682656 7364860 26 18341895195400281900 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 4.57 1.84 0.71 1.07 0.18 0 -0.6 0.96 -0.61 -0.15 0.01 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 439.438 > <PUBCHEM_SHAPE_VOLUME> 131.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB014298 ((R)-p-Menth-4(8)-en-3-one)