Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
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 CHEM023893: ent-Epiafzelechin-(2alpha->7,4alpha->8)-catechin
157009787 -OEChem-03242317593D 65 71 0 1 0 0 0 0 0999 V2000 -2.7264 1.1557 -0.7345 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1181 -1.1733 -0.7836 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0102 0.6027 -0.0831 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1956 -1.3339 1.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8863 2.5897 -1.2686 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2277 4.2805 -2.6662 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6065 -2.1609 -0.3218 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1622 -4.7733 -3.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0048 0.9113 2.5824 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5046 0.2704 3.7181 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0530 -1.7992 2.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5862 -0.4134 0.4211 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9096 -0.2113 1.1616 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9880 -0.0179 0.0762 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3260 0.8499 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 -1.5913 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 1.5387 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 1.3185 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9822 -1.8811 -1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 2.4845 -1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3416 0.2330 0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 3.0068 -1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5884 2.3696 -0.7268 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3115 0.8651 -0.6272 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2234 2.6865 -1.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0682 3.1560 -1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3752 -2.3776 -0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1262 -2.9510 -1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1747 -0.8414 1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7397 1.5351 1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3121 0.1551 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2289 -3.4440 -1.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 -3.7304 -2.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4057 -0.6136 1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9708 1.7628 1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4547 0.5397 1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0893 -0.8831 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8038 0.6885 1.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3746 -0.1141 2.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 -1.5368 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1518 -1.1523 1.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1956 -0.6029 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8502 0.6723 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8116 2.8035 -2.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5946 4.0957 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5322 2.8486 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 0.4136 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0810 3.2115 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4656 -1.4201 2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1029 -3.1729 -2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8841 -1.8656 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1065 2.3912 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0828 -4.0625 -2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0163 3.5511 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0447 -1.4592 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2739 2.7790 1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 4.6044 -2.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2381 -2.8046 -0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8437 1.3404 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9890 -1.1949 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 -4.8268 -3.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6080 -2.3443 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4489 0.0578 2.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8888 1.0019 3.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4982 -2.4868 2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 18 1 0 0 0 0 3 24 1 0 0 0 0 4 13 1 0 0 0 0 4 49 1 0 0 0 0 5 23 1 0 0 0 0 5 54 1 0 0 0 0 6 26 1 0 0 0 0 6 57 1 0 0 0 0 7 27 1 0 0 0 0 7 58 1 0 0 0 0 8 33 1 0 0 0 0 8 61 1 0 0 0 0 9 38 1 0 0 0 0 9 63 1 0 0 0 0 10 39 1 0 0 0 0 10 64 1 0 0 0 0 11 41 1 0 0 0 0 11 65 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 21 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 27 2 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 19 28 2 0 0 0 0 20 22 1 0 0 0 0 20 26 1 0 0 0 0 21 29 2 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 31 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 28 50 1 0 0 0 0 29 34 1 0 0 0 0 29 51 1 0 0 0 0 30 35 2 0 0 0 0 30 52 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 34 38 2 0 0 0 0 34 55 1 0 0 0 0 35 38 1 0 0 0 0 35 56 1 0 0 0 0 36 39 1 0 0 0 0 36 59 1 0 0 0 0 37 40 2 0 0 0 0 37 60 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 62 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157009787 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 5 4 6 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 59 1 -0.36 10 -0.53 11 -0.53 12 0.29 13 0.28 14 0.7 15 -0.14 16 -0.14 17 0.08 18 0.08 19 0.08 2 -0.36 20 -0.14 21 -0.14 22 0.14 23 0.28 24 0.42 25 -0.15 26 0.08 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.14 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.08 39 0.08 4 -0.68 40 -0.15 41 0.08 48 0.15 49 0.4 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.15 56 0.15 57 0.45 58 0.45 59 0.15 6 -0.53 60 0.15 61 0.45 62 0.15 63 0.45 64 0.45 65 0.45 7 -0.53 8 -0.53 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 20 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 6 1 12 13 14 15 17 rings 6 15 17 18 20 25 26 rings 6 16 19 27 28 32 33 rings 6 2 12 13 14 16 19 rings 6 21 29 30 34 35 38 rings 6 3 18 20 22 23 24 rings 6 31 36 37 39 40 41 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 41 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 095BC77B00000001 > <PUBCHEM_MMFF94_ENERGY> 139.8425 > <PUBCHEM_FEATURE_SELFOVERLAP> 103.131 > <PUBCHEM_SHAPE_FINGERPRINT> 10305334 12 17461148856032688041 10622 236 17907557466153604270 11135926 11 17460027612556111820 11297750 10 17619083732875692847 11607047 141 15982601507393386567 117089 54 17534055269274785114 12107183 9 18187094970447949097 12107698 1 18040437672174456304 12422481 6 18409451349583303329 12608794 3 18337100250508109679 12633046 712 17313954167641461675 12788726 201 17334237000947674615 131258 38 17024883790370216666 13540713 5 18195525033218634220 13673619 4 15574712482695782090 13692114 37 18048852148757979028 13782708 43 15647043885098813227 14017581 57 17059203732210113638 14068700 675 17555993016812684095 14279260 333 17387400252620566970 14294032 229 17772770475004263559 14395042 24 18198333164917086551 14840074 17 18409167718570076502 15064986 96 18267330722713283951 15324884 4 17691103964860880134 15840311 113 17488753251294814395 16090146 7 18200010946445701215 16728300 4 17387398057058711586 16994733 274 14692573174587527475 17913733 40 17988649536972746147 19301679 30 17751075817385908146 19319366 153 17243318272509234980 1979834 28 18270133318181618903 20505436 4 17829919837313486484 20771845 140 18059032656711982667 208703 8 17458898233556350552 21033648 29 17989210360247332584 21049683 271 17767153932611163855 21133410 171 16979228833923723934 21779490 27 17271985839554999807 21781055 127 17701845240097498032 22149856 69 17770820942641644075 22182313 1 18193555558363243268 255183 313 18272077288767066423 3493558 16 17266679261141265633 392239 28 17749111071627087411 4017518 198 17914927363591977142 4340502 62 17775292629601480043 44880168 125 18271797975045668286 513202 73 17822566123078808316 54039377 194 17604150321082507090 563151 74 17702675345954747091 563151 97 17326046751037518756 57527293 21 18114189678646074907 6058803 2 17979354488387276868 6679774 75 18336841830927140150 6691757 9 18059558209419865086 7064713 232 18202279225668520790 9896288 288 17535736409172704376 > <PUBCHEM_SHAPE_MULTIPOLES> 779.2 15.36 4.44 2.99 2.28 1.63 0.94 -1.08 18.68 -0.35 -5.56 -1.2 0.52 -3.53 > <PUBCHEM_SHAPE_SELFOVERLAP> 1779.652 > <PUBCHEM_SHAPE_VOLUME> 400.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM023893: ent-Epiafzelechin-(2alpha->7,4alpha->8)-catechin
