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 FDB009643 (Isobutyl 10-undecenoate)
79457 -OEChem-09042104313D 45 44 0 0 0 0 0 0 0999 V2000 -4.2769 -0.2042 -0.2273 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1903 1.7576 0.3118 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8858 0.4634 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1348 -0.4008 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6097 -0.3342 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4074 0.3909 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 0.5240 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6889 -0.4360 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9331 -0.2555 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9592 0.3504 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6773 -0.5470 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1778 0.5792 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5398 0.4423 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0302 0.1497 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6067 -1.7472 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1811 -0.5091 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2049 -0.2234 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9321 1.3293 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8599 0.8507 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0805 -1.2754 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1752 -0.7739 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 -0.7058 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5725 -1.2095 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4648 1.2592 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3495 0.7825 1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 1.3936 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6373 0.9185 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7538 -0.8169 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6199 -1.3137 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9774 -1.1053 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9474 -0.6343 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9073 0.7119 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0244 1.2343 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5716 -0.9301 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6007 0.8226 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6122 1.2874 -0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1034 0.9870 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8477 -0.5443 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1838 0.5409 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4274 -2.4451 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6686 -2.2973 0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6760 -1.4315 1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2355 -1.4076 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0648 -0.8823 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2050 0.6643 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 79457 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 35 62 22 44 47 14 7 9 50 31 58 18 68 23 26 65 29 42 56 27 11 28 17 25 39 40 43 16 10 34 5 49 30 8 36 66 70 48 13 59 37 63 41 38 52 19 4 51 32 67 24 46 3 6 21 45 64 15 2 57 12 69 61 33 20 60 55 53 54 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.43 10 0.14 12 0.66 13 0.28 16 -0.29 17 -0.3 2 -0.57 43 0.15 44 0.15 45 0.15 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 17 hydrophobe 1 2 acceptor 3 11 14 15 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 0001366100000001 > <PUBCHEM_MMFF94_ENERGY> 6.9858 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 13551196571736126845 11638347 137 15841557354252107094 12091667 2 17704351070452742277 13073987 5 17417820478509648610 13885169 127 18334857186747438373 13964095 4 8862944978676370059 14123256 10 18335138687272205282 14251764 18 18409446973402122866 14251764 46 15697999635250229375 15716309 27 18130785672247160078 16120349 18 17095528439965040604 17093844 174 9727630618527415165 18006028 8 14851603280426982486 20621476 8 9583523122822291328 21095086 128 17203607086288503606 21150785 3 16950000331432471310 21267235 1 18342740723731164984 21315763 28 18409166602511789824 22224240 67 17385441034172879954 232437 2 18342457049852505071 23521765 1 18341892991327704556 246663 6 18060139843129558558 33532 11 18187642471604661498 33684 2 18410854356321566726 4325135 7 18411699885111138990 59682541 35 18202280334044299122 67123 10 18333169479817674804 8209 1 18260547823049961732 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 30.03 1.08 0.69 23.89 0.07 0 5.82 0.75 -1.57 -0.16 0.09 0.04 0.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 621.69 > <PUBCHEM_SHAPE_VOLUME> 214.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB009643 (Isobutyl 10-undecenoate)
