Toggle navigation
T3DB
Browse
Browse Toxins
Browse By Category
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About T3DB
Other Databases
Documentation
Data Sources
Statistics
API Information
Wishart Research Group
TMIC Wishart Node
Contact Us
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 T3D3452: 3-Ethyl-3-methylpentane
14018 -OEChem-10171907543D 26 25 0 0 0 0 0 0 0999 V2000 0.0001 -0.2902 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 1.0718 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2516 -0.4541 -0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2512 -0.4545 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 -1.4130 1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 2.3115 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6105 -0.3852 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6103 -0.3864 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 1.1272 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 1.1279 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2289 0.3006 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 -1.4239 -1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2289 0.3002 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1918 -1.4242 -1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -2.4026 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 -1.3525 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8761 -1.3519 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8898 2.3559 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 3.2109 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8876 2.3563 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7397 -1.1882 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 -0.4946 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7633 0.5745 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7638 0.5732 0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4050 -0.4964 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7390 -1.1895 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14018 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 0 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 5 hydrophobe 1 6 hydrophobe 1 7 hydrophobe 1 8 hydrophobe 4 1 2 3 4 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 000036C200000001 > <PUBCHEM_MMFF94_ENERGY> 14.0194 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.689 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 16301240156614848347 137420 1 14567611770576490089 14128692 85 17058926860657161767 16714656 1 18059857212242279415 20653091 64 18198339748536487187 23552449 1 18128256688488074684 29004967 10 18131074856611331526 5084963 1 13406793328461437943 54338 74 18260834774083912828 5943 1 10495065446084153834 68250623 7 17837770397680322711 > <PUBCHEM_SHAPE_MULTIPOLES> 164.64 2.71 1.78 1.05 0 1.3 0.11 -0.84 -0.59 0 0.32 0 -0.22 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 291.651 > <PUBCHEM_SHAPE_VOLUME> 110.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D3452: 3-Ethyl-3-methylpentane