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 FDB016833 (Heptyl cinnamate)
97044989 -OEChem-09042108373D 40 40 0 0 0 0 0 0 0999 V2000 -0.4627 -2.5330 -0.3596 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1624 -1.7609 1.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.2889 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1645 -1.4068 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0889 0.1811 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1727 -1.8203 1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9619 1.3478 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 -2.9607 0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8872 1.8230 -1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6682 -1.9479 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2840 -1.5728 -1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3203 0.8217 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5723 -0.2869 -1.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3813 1.6027 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 1.0900 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1428 2.6522 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 2.1393 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8431 2.9205 1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6378 -0.6308 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4778 0.5661 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7704 -2.2724 -0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6326 -1.0698 -0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7295 -0.6613 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5372 0.4816 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5623 -0.9542 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 -2.1376 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3273 2.1823 0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5590 1.0422 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3796 -3.3000 1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8801 -3.8234 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5545 1.0185 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3153 2.1678 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5047 2.6552 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4521 -2.3484 -2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0350 -0.0140 -2.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3997 1.4052 -0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 0.5097 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9689 3.2604 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 2.3508 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6570 3.7381 1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 97044989 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 18 19 44 20 13 33 26 28 1 38 36 39 22 30 25 10 21 15 7 43 12 9 34 4 5 46 47 3 6 31 37 32 16 29 42 27 23 35 41 8 45 17 11 40 24 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.43 10 0.71 11 -0.14 12 0.03 13 -0.18 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 40 0.15 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 9 hydrophobe 5 3 4 5 6 7 hydrophobe 6 12 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 05C8C9FD00000002 > <PUBCHEM_MMFF94_ENERGY> 32.8441 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10871710 139 18412543228004807445 10906281 52 17843117006017254813 13027679 85 18267017452562854583 13899415 154 18268980042586326695 14123250 116 18411980235017544504 14142880 1 18186238445961558125 14251764 38 18413110550841578190 14251764 75 18055083064014985592 14787075 74 18335975377741807651 14931854 50 18339350950783631324 15342168 16 18190743037858580421 20510252 161 18188489193630270090 20671657 1 18049444734233141934 21421566 26 17344890031121850623 235170 7 17059777827523982212 44154327 71 17982442699065107985 469060 322 16660936593769826418 474 4 18191581943623562850 5048184 11 18339079268432899832 526903 126 18411413994971331968 6034566 193 18187369800456528037 6299153 45 18041547097879124456 7288768 16 17967823729700529754 9981440 41 18335974350954909554 > <PUBCHEM_SHAPE_MULTIPOLES> 358.69 8.73 3.87 1.29 16.1 0.34 0.19 -7.05 2.6 -1.74 -1.1 -0.39 0.15 -1.76 > <PUBCHEM_SHAPE_SELFOVERLAP> 713.745 > <PUBCHEM_SHAPE_VOLUME> 211.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB016833 (Heptyl cinnamate)