Toggle navigation
Browse
Foods
Compounds
Nutrients
Pathways
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 FDB006576 (beta-Himachalene)
15095 -OEChem-10012102503D 39 40 0 1 0 0 0 0 0999 V2000 0.7173 1.5735 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1170 0.4752 -0.4287 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2176 1.1599 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1062 -0.9340 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7523 0.4386 -0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 -1.4568 0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 -1.6367 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4769 -1.0744 -0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 0.8133 -0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6511 2.9156 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 1.8378 1.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3766 -1.3715 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6123 -0.0130 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -3.0818 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0381 0.3543 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2392 0.4498 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 0.5285 1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8271 2.0568 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8413 0.5749 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 0.9016 -1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8849 -2.4824 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0796 -0.8540 1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3449 -1.5323 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5063 -1.4339 -1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8167 1.7728 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3171 3.6634 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3551 3.3468 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9491 2.7910 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2701 0.9500 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 2.1494 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7596 2.6355 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1666 -1.6005 0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4354 -2.1275 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4839 -3.6364 0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9459 -3.1423 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0215 -3.6114 -0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4870 -0.3723 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1266 1.3444 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6199 0.3641 0.3127 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 10 1 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 13 2 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 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 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> 15095 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 4 1 6 3 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 12 0.14 13 -0.28 14 0.14 15 0.14 2 0.28 25 0.15 4 -0.28 6 0.14 7 -0.28 8 0.14 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 1 10 11 hydrophobe 6 2 4 6 9 12 13 rings 7 1 2 3 4 5 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 00003AF700000002 > <PUBCHEM_MMFF94_ENERGY> 37.5658 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.232 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18268421507009400693 10967382 1 18409166584630157879 11471102 20 18410571786539658981 12423570 1 11680444778766607904 12654215 9 18409162207995043364 13140716 1 18193838365085971801 13897977 150 18335700580848268815 14251745 187 18336823199204996293 14617773 55 17840593599773892522 14648413 74 18117560849647314157 14761567 1 18191044317013947438 15001771 113 17980200790365757584 15219456 202 18337112392417155955 15490181 7 17979068611101060514 15490181 8 17835508706414179181 16945 1 18408608062819543757 17775402 16 18410018706210171662 193761 8 17905326230526429468 20201158 50 18409730651180176094 20511035 2 17623562460352278192 20588541 1 18334013895429904469 20871998 184 17038670734269602187 21501502 16 18194967335614758501 22802520 49 18261961850716582681 2334 1 17832707146760715797 23493267 7 17458919244061796682 23526113 38 18201441423493783940 23559900 14 18122899825431572742 241688 4 18049725109587111016 25 1 18334857212443174871 2748010 2 17975133450584855933 3060560 45 18343010121159567503 353137 74 18193564371878727086 5084963 1 17912370032489061003 528886 8 18334855056063695540 53812653 166 18409727391479106059 568465 68 18197500829596043624 63268167 104 18201445838508862506 7364860 26 18341885295073637095 81228 2 17693383243558716595 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 4.32 2.96 1.09 3.32 0.28 0.32 0.38 -1.32 -1.53 0.45 -0.08 -0.33 0.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 628.243 > <PUBCHEM_SHAPE_VOLUME> 178.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB006576 (beta-Himachalene)
