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 FDB097249 (Cedrene-beta)
90473316 -OEChem-10111920043D 39 41 0 1 0 0 0 0 0999 V2000 0.7797 0.6307 -0.1365 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7428 -0.9049 0.0271 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7312 -1.3144 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3259 -0.0731 -0.9251 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0692 0.7243 -1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2978 0.8727 -0.0863 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6456 -1.1756 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0857 1.4301 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7803 -0.1431 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1442 0.8516 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3678 1.8551 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 -1.6718 1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8214 -2.5644 -1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 0.6798 -1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4843 0.8031 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2729 -1.3582 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9144 -0.3882 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2854 1.7538 -1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3929 0.2186 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5285 1.8918 0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0317 -2.1999 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 -1.0151 2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6425 2.3563 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1226 0.8755 1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9798 0.3752 1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7086 -0.6417 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3517 2.8001 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8642 2.0653 1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4765 -1.9118 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9513 -2.5528 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3655 -0.8689 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3789 -2.3839 -2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2967 -3.4149 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8655 -2.8570 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9259 -0.3332 -1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1021 0.8704 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 1.3835 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0354 0.0816 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0563 1.4828 0.6048 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 6 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 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 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 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> 90473316 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 10 -0.28 11 0.14 15 -0.3 38 0.15 39 0.15 4 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 3 12 13 hydrophobe 5 1 2 6 7 9 rings 8 1 2 3 4 5 8 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 0564836400000001 > <PUBCHEM_MMFF94_ENERGY> 80.9694 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.279 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 17458071481730962297 10948715 1 17676777521339435885 12138202 97 18342750640488515252 12423570 1 17896859011560623678 12491281 212 18272939284466344233 12808571 1 18410297969088723228 13024252 1 13551464835150614144 13172582 1 18116421566489982194 13538477 17 18408038537339790008 13764800 53 18340212976225835224 14713566 1 18341345456355027516 14761567 1 18119787343265485847 14817 1 18196388115186253479 14993402 34 18187652396493061965 15076042 46 18411137991682658248 15219459 52 18189620436549684146 15490181 8 18194697959692692121 15775835 57 18041003955370639404 15881359 60 17680114466067617875 15906896 17 18336827593241805419 16945 1 18343014488977640245 19868273 325 18126565849683159652 20525323 117 18190170381473956578 20645476 183 18187373141929767846 21501502 16 17968093165778674186 22344851 262 17530971331587725780 22802520 49 17703244956980106628 23236772 104 17968664954774602080 23402539 116 17845633902799177333 23419403 2 13412172380173799361 23557571 272 17843962778917569512 23559900 14 18202286923115247492 241688 4 16826721682971441611 2748010 2 17983004845632914985 276578 36 18338806610828453353 430814 3 18186813464973521492 5084963 1 18116700820847288009 53812653 217 18267871764028069902 53812653 8 18411986823281286972 54276843 12 18048862022960741906 7364860 26 17411053942329190215 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 3.93 2.1 1.38 0.4 0.94 0.1 -1.18 0.1 -0.84 -0.07 0.43 0.11 -0.47 > <PUBCHEM_SHAPE_SELFOVERLAP> 658.066 > <PUBCHEM_SHAPE_VOLUME> 161.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB097249 (Cedrene-beta)