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 FDB016220 (xi-p-Menth-3-ene)
10369 -OEChem-09042108153D 28 28 0 1 0 0 0 0 0999 V2000 -2.1180 0.0906 -0.3489 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3210 1.2502 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1666 1.1422 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7203 -0.2548 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5782 -1.2524 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 -0.3788 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.3271 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6085 0.2281 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 0.1270 -1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8433 0.3749 1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9930 0.1196 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 1.2502 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7082 2.2113 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7012 1.8481 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3029 1.4813 -1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9745 -2.0604 -0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9288 -1.4411 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -1.4350 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3547 -2.3173 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0016 1.1659 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1730 -0.5956 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7991 0.2212 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6264 1.2073 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2764 -0.3755 -2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8351 -0.0745 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3758 0.0997 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7808 1.4621 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 0.1268 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 19 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 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10369 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 6 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 19 0.15 3 0.14 4 -0.28 5 0.14 6 0.14 7 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 3 6 9 10 hydrophobe 6 1 2 3 4 5 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 0000288100000001 > <PUBCHEM_MMFF94_ENERGY> 6.8772 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18339916108102068969 11062470 55 16917345948373238569 12897270 3 18343586222070499799 12932764 1 17917992754433109711 14325111 11 18410009905801050521 14390081 3 18272928306376896241 14993402 34 18113345210169976581 15310529 11 16443062811491365221 15775835 57 17458634444616758420 16945 1 18410012139220909233 19026448 5 16153427246879238393 20201158 50 17917993875751850774 20645464 45 18059848493622205402 20645476 183 17676779759091458078 20653085 51 16845023316119314329 21040471 1 18337391526452080482 21293036 1 18336272305182492621 23235685 24 18408885122664748237 23402539 116 18201137902212241548 23402655 69 18194662789192501533 23552423 10 17825673523353624229 2748010 2 18122624122246673621 29004967 10 16415479350511249010 3248919 1 17894629253355805114 369184 2 18272079500590710818 5084963 1 18116151073860750354 > <PUBCHEM_SHAPE_MULTIPOLES> 205.8 4.91 1.28 0.96 0.75 0.09 -0.07 -0.45 -0.18 0.39 0.1 -0.84 -0.08 0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 399.535 > <PUBCHEM_SHAPE_VOLUME> 125.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB016220 (xi-p-Menth-3-ene)