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 FDB015493 (Jasmonic acid)
5281166 -OEChem-09042104553D 33 33 0 1 0 0 0 0 0999 V2000 1.6783 2.1309 0.1601 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5172 -1.1090 0.7588 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6108 -0.9779 -1.3249 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 0.0995 -0.1134 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0921 0.3616 0.6620 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7588 1.5032 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5345 2.3187 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 1.6619 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 -0.7707 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1143 -0.7500 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3925 -0.4217 1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4844 -0.9587 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5911 -0.3662 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8054 -0.6254 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0848 -2.0961 -1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9806 -0.3690 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1235 0.5702 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2081 1.9247 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5168 1.5229 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6449 3.3726 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3045 2.2033 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 -1.7632 0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4217 -0.3089 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2611 -0.9839 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 -1.6668 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 -0.2370 2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4675 -0.1414 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9764 -0.2695 -1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6733 -0.0359 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3715 -1.2335 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2284 -2.7219 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2911 -2.2527 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9554 -2.4444 -0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 12 1 0 0 0 0 2 30 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 12 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 13 2 0 0 0 0 11 26 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5281166 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 33 64 87 63 101 77 102 75 43 68 6 24 25 91 14 39 106 98 3 107 100 79 99 72 104 96 92 71 36 17 31 95 82 83 9 40 61 44 52 57 29 23 65 18 90 85 67 70 86 81 11 27 4 60 26 53 28 42 32 5 62 35 45 97 55 48 41 84 76 59 7 16 13 58 78 2 66 46 15 93 80 105 94 49 89 8 19 54 56 69 20 12 38 37 10 47 50 73 30 51 22 74 88 103 21 34 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.57 10 0.14 11 -0.29 12 0.66 13 -0.29 14 0.14 2 -0.65 26 0.15 27 0.15 3 -0.57 30 0.5 5 0.06 7 0.06 8 0.45 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 12 anion 5 4 5 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> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 0050958E00000001 > <PUBCHEM_MMFF94_ENERGY> 17.9114 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.503 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 71 18261116244649319460 11206711 2 18041552551168707021 11543360 7 14851606596015147187 12032990 46 18410576179906223722 12119455 92 12895076184999590171 12202030 40 17845926321869483650 12553582 1 18334571339346535555 13296908 3 18200587008701453336 13583140 156 15841253926858873755 14251764 30 18261693513950736467 14252887 29 18342174505307358890 16945 1 18187356623453944505 17357779 13 18337659863076327831 1813 80 18410865360101703781 19766037 51 18113617906412849435 20339313 130 18337110180435243153 20388580 30 18335988652541318349 20645477 70 18265883830283909887 20671657 53 18259697908687583777 20871998 22 18412826884687884240 20871999 31 18262805064402594870 21524375 3 9583520918992534433 22620623 9 18268422443470793517 22802520 49 17984700013875173098 23382010 3 16298392382944156882 23402539 116 18188772739424327774 23557571 272 18411413978456120744 23559900 14 18194392291835284866 2748010 2 18262497282551327133 3071541 250 18335427905927595492 328317 168 10809348870636648795 4463277 69 17988917885959720671 449060 23 18341892982822334938 57096353 35 17604155835329858526 7364860 26 18197214960994980528 7615 1 16806438099016169216 83771 10 18202005404186524334 84936 182 8285666180916045959 > <PUBCHEM_SHAPE_MULTIPOLES> 291.09 7.6 2.18 1.12 0.21 1.09 -0.08 -5.78 -1.3 -0.04 -0.54 0.36 -0.29 0.75 > <PUBCHEM_SHAPE_SELFOVERLAP> 580.581 > <PUBCHEM_SHAPE_VOLUME> 172.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB015493 (Jasmonic acid)