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 FDB093704 (Epigallocatechin-3-gallate)
65064 -OEChem-09032120363D 51 54 0 1 0 0 0 0 0999 V2000 -1.1184 -1.7626 -0.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1331 0.4824 0.8673 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 -3.2952 2.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0819 -4.8223 -2.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5970 2.1428 -2.5003 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2428 0.6618 1.2071 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7423 1.2802 2.8412 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9394 2.2703 -1.0264 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5656 0.8907 -2.3327 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1702 4.4957 0.7611 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8869 3.2061 -1.5821 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 -0.5999 1.5066 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7869 -1.2628 0.5255 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2157 -1.6291 1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6953 -2.4762 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8983 -0.3172 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 -2.5017 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8382 -3.2722 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4826 -3.2792 -1.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0753 -0.2578 0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7405 0.4901 -1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.0589 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6266 -4.0590 -1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7801 1.1393 1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7624 1.3591 -1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0972 0.6112 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9408 1.4198 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 1.6861 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5086 2.8414 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 1.0223 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 1.5363 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5302 3.3556 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8890 2.7029 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3595 -0.2005 2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2604 -2.1304 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2664 -2.3024 2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 -1.1732 2.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 -3.2780 -2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1947 -0.8867 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8217 0.4570 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1908 -4.6736 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2793 -3.8988 2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4943 -4.7015 -3.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2258 3.3506 2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7038 0.1087 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7224 1.9664 -2.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1727 0.0348 1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6542 2.7476 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0026 0.1041 -2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 4.8064 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2279 4.0146 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 18 1 0 0 0 0 3 42 1 0 0 0 0 4 23 1 0 0 0 0 4 43 1 0 0 0 0 5 25 1 0 0 0 0 5 46 1 0 0 0 0 6 26 1 0 0 0 0 6 47 1 0 0 0 0 7 24 2 0 0 0 0 8 27 1 0 0 0 0 8 48 1 0 0 0 0 9 31 1 0 0 0 0 9 49 1 0 0 0 0 10 32 1 0 0 0 0 10 50 1 0 0 0 0 11 33 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 20 26 1 0 0 0 0 20 39 1 0 0 0 0 21 25 2 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 44 1 0 0 0 0 30 31 2 0 0 0 0 30 45 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 65064 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 12 24 28 22 38 23 41 37 36 40 4 43 8 33 20 42 9 39 30 10 7 15 35 31 34 19 16 27 6 21 2 17 3 32 25 5 29 18 14 11 26 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 47 1 -0.36 10 -0.53 11 -0.53 12 0.28 13 0.42 14 0.14 15 -0.14 16 -0.14 17 0.08 18 0.08 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.63 25 0.08 26 0.08 27 0.08 28 0.09 29 -0.15 3 -0.53 30 -0.15 31 0.08 32 0.08 33 0.08 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.45 43 0.45 44 0.15 45 0.15 46 0.45 47 0.45 48 0.45 49 0.45 5 -0.53 50 0.45 51 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 10 donor 1 11 donor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 donor 6 1 12 13 14 15 17 rings 6 15 17 18 19 22 23 rings 6 16 20 21 25 26 27 rings 6 28 29 30 31 32 33 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 1000 > <PUBCHEM_CONFORMER_ID> 0000FE2800000001 > <PUBCHEM_MMFF94_ENERGY> 98.4273 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.101 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18339375174710455457 10305334 12 17195961211605010584 10369192 42 18188782772056780285 10675989 125 18272381875142814456 10721379 63 18266187140410051698 107951 10 17970922274022559906 11477941 20 17335086472512560622 11488393 25 18263650575796019993 11578080 2 17680185990680413739 11607047 403 17749965478225050571 12160290 23 17545853367852152675 12422481 6 17756383203025880328 12741549 16 17692506950298016865 12788726 201 9868708929453656333 133893 2 18265349312591820009 13681431 1 18125714582854580243 140371 6 18198346143542922395 151778 21 18410005546520261713 15210252 30 17615686232996408911 15463212 79 17830436638159283792 16988056 13 17833529224992468085 17899979 19 18187652337434508666 1813 80 17840862971971177995 18785283 64 18338228276560744723 20600515 1 17542212472245620354 21033648 29 18196659720481761096 21304303 282 17623254545451255438 21365058 113 17983022141840671895 21641784 216 17624148100681650630 21756936 100 17315068003127893776 21857420 4 17472963017956762724 21927370 108 17620216246589241290 23419403 2 17613772185264322043 23559900 14 18118673328398015683 24893989 43 15524525085779519924 25019877 29 17838070543201746239 26353 1 17765145073295297574 3298306 158 18409173233482222530 3411729 13 18333733498811751593 376196 1 18261673769826937736 4394409 98 18339375123671936974 44802255 64 17827665822045132460 46194498 28 18264763269300900239 5081480 168 18046344128880983853 5219985 13 18190743226705552005 5252454 2 18340763840700636481 5265222 85 18044678609604845036 6823239 73 17460314352824850733 > <PUBCHEM_SHAPE_MULTIPOLES> 614.56 9.83 6.2 2.24 13.03 4.37 -0.06 -11.73 -2.72 -9.57 -1.71 -0.69 0.27 1.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 1370.679 > <PUBCHEM_SHAPE_VOLUME> 324 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB093704 (Epigallocatechin-3-gallate)