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 CHEM034306: 1-Methoxyphaseollin
131753054 -OEChem-03232323423D 46 50 0 1 0 0 0 0 0999 V2000 -0.2310 -0.2948 1.9301 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 -1.5231 -0.8099 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0583 -0.0080 -1.0758 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1525 0.1931 -1.8289 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 2.4708 -0.4431 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6939 -2.2628 0.8643 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9993 -1.0444 1.7506 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5395 -1.7733 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8619 -2.6275 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 -0.6669 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0607 -0.1383 1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2048 -0.0306 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 -0.4201 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2197 -2.2883 -0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8910 -0.5405 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6228 1.1483 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4010 -1.6604 -1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4473 1.0185 1.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7245 1.1243 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5918 0.4596 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8591 1.6727 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3953 1.8864 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9628 1.6097 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0346 0.7452 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7101 2.2470 -1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 0.7034 -2.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4121 -3.1209 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3404 -1.3858 2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6953 -3.0286 0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 -3.4116 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8573 -3.1620 -1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9472 -2.0514 -2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0034 1.2544 2.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 1.5236 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2574 2.5395 1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6756 2.7786 1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9963 -0.0715 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5798 1.5828 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6178 0.3705 -0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1958 3.1520 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7115 2.5192 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2706 1.8983 -2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0102 3.2094 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0413 0.4031 -3.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4359 1.7966 -2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4677 0.2905 -3.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 16 21 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 32 1 0 0 0 0 18 22 2 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 23 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131753054 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 5 1 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.36 10 0.08 11 -0.14 12 0.03 13 0.08 14 -0.15 15 0.08 16 0.42 17 -0.15 18 -0.15 19 -0.18 2 -0.36 20 0.08 21 -0.29 22 -0.15 23 0.08 26 0.28 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.36 43 0.45 5 -0.53 6 0.14 7 0.42 8 -0.14 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 16 24 25 hydrophobe 5 1 6 7 8 10 rings 6 11 13 18 20 22 23 rings 6 2 6 7 9 11 13 rings 6 3 12 15 16 19 21 rings 6 8 10 12 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 6 > <PUBCHEM_CONFORMER_ID> 07DA645E00000002 > <PUBCHEM_MMFF94_ENERGY> 98.7186 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.253 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18341607127174336769 10928967 22 13110955448901426397 11640471 11 17969484069737025442 11720765 8 17488183686991400702 11796584 16 11599997765634176965 12363563 72 11527953352402286050 12633257 1 14851605509230347324 12670546 177 17346880065463233093 12730499 353 18411989061275753315 12788726 201 16917075408525923097 12824470 246 12031797941501984862 12892183 10 12540686046573417726 13828863 39 15431185623540374804 13965767 371 17676472944076258900 14251757 17 17560810956279127540 14341114 328 15574721317232805348 14790565 3 17846220995729406969 14848178 5 10879989160058841245 15163728 17 18262523714238424694 15210252 30 18408325501449177360 15342168 16 17676211277372822111 15475509 35 10085626154540036261 1813 80 17757260484398908346 1979834 28 12685093640355143913 19862831 5 17704070681438197395 20567600 234 16153432761991968373 20626108 58 12175625091927869538 20775530 9 13684368277720928172 21033648 29 15213560291950436470 21475661 188 17095803196874447877 21731516 1 11743572002347051618 21756936 100 16300378187529055684 21864079 5 17896044406683802404 22182313 1 16915645093858447187 22393880 68 17988360476909736846 23227448 37 18337388365630541749 23557571 272 17985544691718076927 23559900 14 17703501121757369922 238 59 18271815579277318362 2637199 183 18201444636192449707 2838139 119 18260823860751647708 3472631 163 18338231673484477445 392239 28 13984661494498409460 4072396 5 12685096952301884331 4280585 95 16770451058049267446 445580 8 17894349990419329188 463206 1 14117515424395071293 469060 322 18044667631457465723 474 4 17894916221743263487 57724786 102 17530965821957074908 7808743 9 18261951976418236952 7970288 3 10880004570233253132 960060 61 15697997457137684649 9981440 41 18196074759021161754 > <PUBCHEM_SHAPE_MULTIPOLES> 505.72 10.51 2.64 2 6.94 0.49 -0.73 -8.33 -3.79 -0.67 -0.18 -1.61 -0.43 -0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 1141.531 > <PUBCHEM_SHAPE_VOLUME> 265.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM034306: 1-Methoxyphaseollin
