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 CHEM024568: (-)-3,4,9-Trimethoxypterocarpan
44257458 -OEChem-03242315453D 41 44 0 1 0 0 0 0 0999 V2000 -1.2155 0.6050 1.8292 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8559 -1.9045 -0.4125 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 -1.0760 -1.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7752 1.3984 -1.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 1.1228 -0.7192 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9322 -1.7401 1.2732 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2717 -0.4980 1.8984 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9667 -1.0746 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 -2.6213 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 -0.1013 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 0.2476 0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4962 -0.8115 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7831 -1.5909 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7404 1.0079 1.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0239 1.0999 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -0.3957 -0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7254 -0.7441 -1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8458 0.5925 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9085 1.4107 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3619 0.7124 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6177 -0.6496 -2.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8489 2.7452 -0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1608 2.2652 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4539 -2.3177 2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 -0.6950 2.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7442 -3.1104 1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4482 -3.4200 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7073 -2.6271 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 1.5696 2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0615 2.1171 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3750 -1.1305 -1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4062 2.2791 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0585 -1.2909 -3.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9133 0.3857 -3.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5283 -0.7440 -2.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6380 3.2421 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9194 3.2903 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1425 2.7926 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0419 2.4499 -0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5242 2.0792 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5345 3.1617 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 18 1 0 0 0 0 4 22 1 0 0 0 0 5 20 1 0 0 0 0 5 23 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 24 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 28 1 0 0 0 0 14 19 2 0 0 0 0 14 29 1 0 0 0 0 15 18 2 0 0 0 0 15 30 1 0 0 0 0 16 20 2 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44257458 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 16 3 7 8 4 10 15 9 12 1 11 6 14 5 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.36 10 -0.14 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.28 22 0.28 23 0.28 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 4 -0.36 5 -0.36 6 0.14 7 0.42 8 -0.14 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 6 7 8 11 rings 6 10 12 14 16 19 20 rings 6 2 6 7 9 10 12 rings 6 8 11 13 15 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 1 > <PUBCHEM_CONFORMER_ID> 02A350B200000002 > <PUBCHEM_MMFF94_ENERGY> 102.7126 > <PUBCHEM_FEATURE_SELFOVERLAP> 46.082 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18335978701534986805 1100329 8 10674703677331368107 11640471 11 17167854305073765627 11796584 16 13398625018451576189 12251169 10 12973876039836141650 12363563 72 11743832573638460407 12553582 1 15554450716673648375 12633257 1 13767929039390881256 12670546 177 17988923404918706237 12788726 201 16518804997949102411 12824470 246 13758077368108905167 12892183 10 11386374737699266951 13103583 49 8502385480670277453 13911987 19 17129591399950439208 13965767 371 17095793326606772924 14251764 38 17753052983985167356 14341114 328 15285654178704914173 14848178 5 11167355316172091509 15061688 2 18187080667731722608 15163728 17 18260269641828032956 15209289 33 10447938281979700196 15209294 21 16009300045964686416 15210252 30 18261673670933023989 15342816 4 13614230469291278399 15422964 175 8934732114202101433 16945 1 17988085474201088019 17349148 13 17632589245048181858 1813 80 12535345726839123970 18186145 218 18342461439082195947 19862831 5 17989486299296106435 200 152 16128387011902013458 20626108 58 13110949942879381177 20775530 9 14691186629651534997 21033648 144 17982737673330317184 21713013 43 17202471381229761111 21731516 1 13326855530503249027 21756936 100 15287362897331933206 21864079 5 17241065282614496893 22393880 68 18201433696789369094 23114952 82 18130509638972966518 23503958 8 10303825292816011901 23557571 272 18265055927971906051 23559900 14 18059286566103693858 238 59 17703788154252319926 2838139 119 18190458449584948908 3323516 105 17703219741206220691 3472631 163 18259977185084501789 3737641 26 10447112557495931108 4028521 119 18411980273645811329 4280585 95 16697832691537720078 46194498 28 17987233524472305549 463206 1 14979662266069391533 474 4 17023469642697757807 5262128 65 17418106389981990674 633830 44 18057906670156487377 7808743 9 18187077377876886213 7970288 3 11815895677872471325 960060 61 16415182456929383277 9981440 41 18260543471958402666 > <PUBCHEM_SHAPE_MULTIPOLES> 443.98 9.13 2.42 1.97 0.63 0.31 0.65 7.66 4.49 0.95 0.17 -0.91 -0.24 1.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 987.175 > <PUBCHEM_SHAPE_VOLUME> 236.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM024568: (-)-3,4,9-Trimethoxypterocarpan
