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 CHEM017972: (-)-Isolongifolene
11127402 -OEChem-10091913023D 39 41 0 1 0 0 0 0 0999 V2000 -0.3763 -0.5536 0.0080 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7614 -1.1423 -0.3861 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8927 0.4064 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3999 -1.2969 -1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8913 -0.2909 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4433 0.7350 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0159 -1.3821 1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4524 -1.8445 0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3447 0.8007 0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0879 1.9280 0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 0.8180 0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 1.0709 -1.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5525 2.1129 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 0.1922 -1.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7460 -1.5540 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5988 -1.5979 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -0.8228 -2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0937 -2.3438 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 -2.2673 1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 -0.7928 2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1552 -1.6121 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -2.9331 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2320 0.4185 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4133 1.0188 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5435 2.8107 0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4849 0.5566 1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0195 1.9026 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8353 0.3396 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3353 0.6939 -1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4338 2.1582 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6616 0.8939 -2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6799 2.6871 1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9742 2.7228 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2224 0.5037 -1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5516 1.0416 -1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0027 -0.6087 -2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7411 -1.8723 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7938 -1.3708 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 -2.3888 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 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 16 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11127402 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 0.14 10 -0.29 13 0.14 25 0.15 3 0.14 6 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 3 3 11 12 hydrophobe 3 5 14 15 hydrophobe 6 1 5 6 9 10 13 rings 7 1 2 3 4 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 00A9CA6A00000001 > <PUBCHEM_MMFF94_ENERGY> 57.0897 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.34 > <PUBCHEM_SHAPE_FINGERPRINT> 10353120 184 18270410519333690661 12423570 1 11975877883977752504 12491281 212 17916322574869567256 12524768 44 18128261082049474133 12808571 1 18264232294735464636 13024252 1 17899432049237406428 13299463 15 18114173194329224719 13538477 17 18339084761685008745 13571099 52 17677592237938440725 144361 1 17841461157519277780 14761567 1 18337098060090255359 15775835 57 18271814475418151112 16945 1 18270684297570562799 20511035 2 18052258397114760928 20525323 117 18201429260014292641 21501502 16 18270966730377786482 22344851 341 18340489941729543314 22802520 49 17702403782976305478 23236772 104 18342177778003912001 2334 1 18412829070747006187 23402539 116 17844232124484662726 23419403 2 15905424968661930242 23552423 10 18261963946301913954 23559900 14 17481999935087848054 2748010 2 18343587317318756813 353137 74 18410291419295498669 44249140 249 17603587400492086919 5084963 1 18114457954623646302 528886 8 18059862769972242799 63268167 104 18261668181974310244 7364860 26 18057606456411842390 8030462 33 18342174444887679205 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 3.73 2.12 1.36 0.18 0.19 0.34 0.28 0.26 0.18 -0.47 -0.11 -0.01 -0.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 665.083 > <PUBCHEM_SHAPE_VOLUME> 171.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM017972: (-)-Isolongifolene
