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 FDB004979 (Oxypeucedanin hydrate)
17536 -OEChem-10181902303D 38 40 0 1 0 0 0 0 0999 V2000 0.8609 -0.1610 0.8960 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4508 -0.3032 -1.3226 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 -0.6168 1.3888 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1735 -3.4293 -0.4704 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6348 1.1809 -0.3336 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2285 3.3909 -0.2369 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3108 0.8027 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1601 0.4924 0.5606 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8280 0.1379 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9982 2.0486 -1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 0.9965 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4003 -0.4696 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 -1.8074 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 0.5283 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0331 -2.0909 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6488 0.1828 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0259 -1.1323 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0697 -3.0568 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 1.9273 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 -4.0049 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0194 2.8602 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3762 2.5236 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0103 1.3385 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9462 -0.7450 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4716 0.9700 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8039 2.9212 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1371 1.8871 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8369 2.2853 -1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4505 1.2032 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5955 1.8250 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9460 0.0909 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7505 -1.0732 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 -1.4119 0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0197 -1.3921 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9534 -3.2428 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0961 2.2150 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -5.0771 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8061 3.9039 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 32 1 0 0 0 0 3 8 1 0 0 0 0 3 33 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 0 0 0 0 5 16 1 0 0 0 0 5 22 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 17536 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 31 27 11 28 29 19 22 10 30 25 32 17 14 26 23 20 2 16 6 5 15 21 9 13 3 18 1 7 24 12 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.36 12 0.08 14 0.03 15 0.14 16 0.08 17 -0.15 18 -0.15 19 -0.18 2 -0.68 20 -0.01 21 -0.14 22 0.71 3 -0.68 32 0.4 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.28 5 -0.23 6 -0.57 7 0.28 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 3 7 10 11 hydrophobe 5 4 13 15 18 20 rings 6 12 13 14 15 16 17 rings 6 5 14 16 19 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 0000448000000004 > <PUBCHEM_MMFF94_ENERGY> 68.3689 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.963 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18127104542742780776 10411042 1 17762615487914145819 10616163 171 18339644559407241590 107951 10 18342182124474074591 11640471 11 17967537882626589324 12107183 9 18190730935368533106 12173636 292 18411130338035294476 12390115 104 18200324225491506721 12553582 1 17978503457777032819 12788726 201 18191017000890290810 13140716 1 18048880998379716715 138480 1 17114101067330300963 14142880 1 18113897161092142845 14251757 5 18265899240162454471 14508225 48 17838603806399291775 14767858 380 18268126744290457589 14790565 3 18340496599377965961 15042514 8 18265339593477097643 15463212 79 18260540147753591000 15475509 35 12100984814382180149 15842332 3 17968642900692628602 16752209 62 18340194263048201203 16988056 13 16533684224861935404 17134986 127 18193279585244899983 17539 30 18198896101341235111 17818456 19 18265881485526983874 18785283 64 17832994845366467755 19591789 44 18412261762045429313 20101258 96 17903370542605931019 20510252 161 18342741831716325763 21524375 3 18189050897858078688 2255824 54 17692530010146324571 22907989 373 18266171927694009527 23366157 5 17757831122438058995 23557571 272 18201154468544992344 23558518 356 18334011696697605050 23559900 14 18201722826162607630 283562 15 18412823608192437395 3091708 16 9341866955147829923 312425 83 18048069443372209660 394222 165 18043523902908989643 458136 41 18053671274421204497 474 4 18120373151245762121 5048184 11 18409168770910981792 559249 180 18337106775170106418 7364860 26 17692804892237420755 9709674 26 18272660073407066006 9981440 41 18336264552856408939 > <PUBCHEM_SHAPE_MULTIPOLES> 417.53 8.95 4.38 0.93 13.02 1.82 0.03 -5.77 1.56 -5.84 0.35 0.83 -0.07 -0.65 > <PUBCHEM_SHAPE_SELFOVERLAP> 909.109 > <PUBCHEM_SHAPE_VOLUME> 229.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB004979 (Oxypeucedanin hydrate)