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 FDB011383 (Dehydroaporheine)
161899 -OEChem-03252312333D 36 40 0 1 0 0 0 0 0999 V2000 -0.0479 3.0735 -0.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4360 3.2116 0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9991 -3.0061 0.0383 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.7503 -0.5691 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1703 -0.4309 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1798 -1.8674 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0357 -1.6615 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0822 0.5958 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3512 -2.8433 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5217 0.4432 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 1.8270 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7909 0.8208 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2193 -1.9747 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0651 -0.8614 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9856 1.9272 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4474 -4.3516 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4650 1.5063 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4572 -1.0670 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 3.9341 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8470 1.2917 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3446 0.0018 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2117 -1.8696 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0079 -1.4950 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9513 -3.7433 -0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 -2.7017 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8703 0.9169 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6818 -2.9611 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2166 -4.4711 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1001 -4.5887 -0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2412 -5.0980 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1519 2.5440 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 -2.0753 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 4.5516 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 4.5924 0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5268 2.1384 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4155 -0.1748 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 7 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 18 2 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 17 20 1 0 0 0 0 17 31 1 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 161899 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.36 11 0.08 12 -0.15 13 -0.15 15 0.08 16 0.37 17 -0.15 18 -0.15 19 0.56 2 -0.36 20 -0.15 21 -0.15 26 0.15 27 0.15 3 -0.84 31 0.15 32 0.15 35 0.15 36 0.15 5 -0.14 6 0.1 7 0.14 9 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 cation 5 1 2 11 15 19 rings 6 10 14 17 18 20 21 rings 6 3 4 5 6 7 9 rings 6 4 5 8 11 12 15 rings 6 4 6 8 10 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 0002786B00000001 > <PUBCHEM_MMFF94_ENERGY> 79.1194 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.847 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18197753615293647280 10411042 1 17906172107377807026 10616163 171 18410295783314431406 10693767 8 17986649619843517911 10967382 1 18410575088968602219 1100329 8 18122349253162032827 11578080 2 16813154169188787268 12173636 292 18338513036992264596 12403259 226 18271522100220358696 12553582 1 18122349239786507374 12788726 201 18261953063487932114 13027679 85 18194682802916660821 13140716 1 18338520742131717755 13583140 156 17022902290007647968 138480 1 16609416386574325231 14081887 123 18269539693577226656 14790565 3 18411709755537575785 15042514 8 18409451422550703506 15475509 35 13031376250505323159 16087824 20 18410576223937292287 16945 1 18050005497931651875 18785283 64 17257950190830549113 19591789 44 18267309716017442795 20510252 161 18342459227057844632 20775438 99 16688180460925422399 21029758 11 18195802092884841063 21267235 1 18265905833275195142 221490 88 17183061882321098602 2334 1 18410293644199178387 23366157 5 17394462298638659779 23402539 116 18270954760277896839 23419403 2 16820475903164848620 23557571 272 18200325441140954436 23558518 356 18261961756275203730 23559900 14 18196930187863142552 238 59 16743927418007534373 2748010 2 18410299068711133855 3071541 12 17330556440932827399 3091708 16 9274024888305367896 335352 9 17906171755063161070 34934 24 18194675106087612730 350125 39 18266466395046899768 352729 6 18338514114780869318 54173680 148 18338236097643384490 7364860 26 17330272771138170710 81228 2 18269005343441705578 9709674 26 18343303630966807798 9981440 41 18192704544932219248 > <PUBCHEM_SHAPE_MULTIPOLES> 415.45 5.5 4.96 0.62 4.91 1.18 -0.01 -1.24 -0.06 -3.47 -0.04 -0.03 -0.05 -0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 956.258 > <PUBCHEM_SHAPE_VOLUME> 213.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB011383 (Dehydroaporheine)