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 FDB023019 (3,4,5-Trimethoxycinnamic acid)
735755 -OEChem-09032120293D 31 31 0 0 0 0 0 0 0999 V2000 3.3749 -0.3400 -0.1563 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4031 2.2533 -0.1884 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6060 -2.4652 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2889 -0.9975 -0.4234 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9738 1.1555 0.2621 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 0.3586 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0323 -0.1106 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5467 1.1968 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1445 -1.1835 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 1.4314 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2291 -0.9488 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 0.6033 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1083 -0.2982 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9463 -0.4887 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8769 2.7961 1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8910 -3.0346 1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5329 0.0720 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1942 2.4554 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8876 -1.8094 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4358 1.6035 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8882 -1.3028 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 0.4220 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5055 -1.3454 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0191 -0.6653 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4277 2.0399 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0428 3.1805 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5541 3.6235 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9845 -3.0764 1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 -2.4585 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2567 -4.0536 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2487 -0.8036 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 31 1 0 0 0 0 5 17 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 735755 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 6 3 4 1 7 5 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.36 10 -0.15 11 -0.15 12 -0.18 13 -0.14 14 0.28 15 0.28 16 0.28 17 0.71 18 0.15 19 0.15 2 -0.36 20 0.15 21 0.15 3 -0.36 31 0.5 4 -0.65 5 -0.57 6 0.03 7 0.08 8 0.08 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 17 anion 6 6 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 000B3A0B00000002 > <PUBCHEM_MMFF94_ENERGY> 76.5263 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.588 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18187090550593849977 11471102 20 18410293618287047389 12532896 13 18121777498404055874 12616999 72 17967258572039323086 12730499 353 18260557740282689163 13140716 1 18337383967520694906 13167823 11 18273494602843181263 13380536 305 18410294744074783588 13862211 1 18337673019110300982 14251717 144 18411699893769586727 14576447 43 18411414029822018663 14911166 2 18410586080254182198 15442244 35 18122907534464923849 15536298 74 18272370909890333893 16945 1 18409728431024715480 18186145 218 18408037425133359533 20559304 39 18337104554038719314 20645477 70 18272652359350104455 21267235 1 18342186574513756423 21452121 103 18201711899201876224 21501502 16 18046349630222204637 221490 88 18338525247684695419 2255824 54 18409731780941093796 22854114 111 18410291432438869957 2334 1 18049728708996363218 23402655 69 18337110056287483933 23558518 356 17976534245795257318 23559900 14 18059012778986190839 239999 70 18273218616106778639 257057 1 17830443991016706778 2748010 2 18120105124017318370 29717793 49 17703789215684502365 3060560 45 18202285771130459462 3071541 37 18186809054121496150 33824 294 18408600396387426963 42630746 31 18342733069851374152 474 4 18264487454558757545 4990 188 18202293497580991279 5104073 3 18411702102068586401 543358 83 18267309737872230369 58807428 26 18193532662515151992 633830 44 18341049713386151053 7364860 26 18413386518995066402 81228 2 16823607870584473562 81539 233 18260823855939267413 84936 182 18201999979579955393 9999458 23 18335423495259537204 > <PUBCHEM_SHAPE_MULTIPOLES> 320.51 8.45 2.73 0.92 12.82 0.44 0 -0.57 -1.3 -3.19 1.18 -0.87 0.18 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 661.449 > <PUBCHEM_SHAPE_VOLUME> 184.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB023019 (3,4,5-Trimethoxycinnamic acid)