Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
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 CHEM012200: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Pentacosafluorotetradecan-1-ol
162368 -OEChem-10101915123D 45 44 0 0 0 0 0 0 0999 V2000 0.5739 1.4118 1.2741 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7389 1.9236 -0.3869 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4790 -0.9897 1.5555 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8993 0.6577 1.6504 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7497 1.2977 -1.1826 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 -0.1334 -1.8757 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2903 -1.5298 -1.0340 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8467 -1.6611 0.4759 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9952 -1.8424 0.0869 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5796 -1.2740 -1.2936 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1132 0.8725 -1.8370 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6260 -0.6877 -1.9034 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3838 -1.6362 1.2975 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9673 -0.1377 1.9838 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5464 1.7527 -1.3729 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2427 1.9877 0.3472 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4088 0.7719 1.9088 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0577 1.7800 0.5336 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3861 -0.2448 1.5185 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7626 1.3803 1.0536 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5413 1.6566 -0.3303 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1886 0.5247 -1.5916 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4594 -0.6309 0.8377 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5990 -0.6324 -1.3387 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0794 -1.8345 -0.3506 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.7255 -2.1091 -0.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0938 0.8870 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1274 -0.0720 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 0.3014 -0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0537 -0.7831 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 -0.8169 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9303 0.1161 -1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7349 -0.5060 0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9188 1.0597 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7461 0.6178 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9868 0.4183 0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 0.5178 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8755 -0.5553 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7336 -0.6567 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9483 -1.2014 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3616 -0.0458 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2877 -1.3770 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4911 -1.7537 1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6167 -0.4397 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3905 -2.4914 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 37 1 0 0 0 0 23 39 1 0 0 0 0 24 39 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 42 1 0 0 0 0 40 43 1 0 0 0 0 40 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 162368 > <PUBCHEM_CONFORMER_RMSD> 2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 27 28 17 31 4 25 24 11 29 22 10 21 26 9 5 3 19 13 20 23 7 15 14 30 16 6 8 12 2 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 40 1 -0.34 10 -0.34 11 -0.34 12 -0.34 13 -0.34 14 -0.34 15 -0.34 16 -0.34 17 -0.34 18 -0.34 19 -0.34 2 -0.34 20 -0.34 21 -0.34 22 -0.34 23 -0.34 24 -0.34 25 -0.34 26 -0.68 27 0.68 28 0.68 29 0.68 3 -0.34 30 0.68 31 0.68 32 0.68 33 0.68 34 0.68 35 0.68 36 0.68 37 0.68 39 1.02 4 -0.34 40 0.28 45 0.4 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 26 acceptor 1 26 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 40 > <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> 00027A4000000001 > <PUBCHEM_MMFF94_ENERGY> 39.7508 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 11456790 92 13470416547581593526 11578080 2 16485265465633321978 12166972 35 18341335564808370745 12236239 1 18413111653820179857 12516196 113 18341895194651442665 12596602 18 18187365424185039617 12616971 3 16988835086162355548 12788726 201 18129377094715281400 13224815 77 18334011675121859296 13533116 47 17749388114524687058 13782708 43 18334295370723633075 14856354 85 18261681445276841591 14955137 171 18410017671070675961 15183329 4 15339120130401937345 15788980 27 18272366468893948540 17349148 13 18201720647675477472 18608769 82 18130506435587292391 21033648 29 18337377279951186088 21267235 1 18273501173383430143 23522609 53 18193586460944075029 23559900 14 17131822188477488170 23569943 247 17899693466775881282 296302 2 18272642454844387009 34797466 226 18340773731941715068 3633792 109 16153417364755849407 4325135 7 17894631461454246391 4340502 62 14836411332291904436 542803 24 18187085040050647244 59755656 215 16443062807265080507 9996256 80 18410011044199797927 > <PUBCHEM_SHAPE_MULTIPOLES> 635.47 15.89 1.74 1.57 5.01 0.03 0.01 -3.68 0.01 0.7 0.03 -0.27 0.08 0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 1396.11 > <PUBCHEM_SHAPE_VOLUME> 333.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM012200: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Pentacosafluorotetradecan-1-ol
