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 CHEM027964: 4-Hydroxy-2,3,9-trimethoxypterocarpan
12218867 -OEChem-03242306003D 42 45 0 1 0 0 0 0 0999 V2000 -1.2190 -0.6649 1.6776 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 2.2218 -0.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5835 1.7405 -1.9711 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7046 -1.9919 0.7948 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2677 -0.3514 -1.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9435 -1.5912 -1.2332 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2249 1.7332 1.3063 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3893 0.5250 1.7666 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2565 1.0270 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 2.7719 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 0.3243 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2121 -0.3281 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1727 1.1667 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 1.5274 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7368 -0.7329 1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0984 -1.2299 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 0.9311 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8777 -0.9553 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1046 0.6320 -0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0525 -0.7378 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 -0.1269 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7629 -1.7054 1.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1059 -1.2221 -2.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8286 -2.9631 -0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 2.1888 2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0978 0.6617 2.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 3.5500 0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 3.2741 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2621 2.5868 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5179 -1.3924 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9979 -2.2700 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8557 1.0053 -1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4283 1.4599 -2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 -2.6205 1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3655 -1.3807 2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4273 -0.9375 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0578 -1.2744 -3.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -0.8442 -3.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8407 -2.2300 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8688 -3.3863 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6076 -3.5056 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0223 -3.1219 0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 17 1 0 0 0 0 3 33 1 0 0 0 0 4 18 1 0 0 0 0 4 22 1 0 0 0 0 5 21 1 0 0 0 0 5 23 1 0 0 0 0 6 20 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 19 2 0 0 0 0 14 29 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 16 20 2 0 0 0 0 16 31 1 0 0 0 0 17 21 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12218867 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 6 8 2 9 3 4 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.36 10 0.28 11 -0.14 12 0.08 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.28 23 0.28 24 0.28 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.45 4 -0.36 5 -0.36 6 -0.36 7 0.14 8 0.42 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 7 8 9 12 rings 6 11 13 15 17 18 21 rings 6 2 7 8 10 11 13 rings 6 9 12 14 16 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00BA71F300000001 > <PUBCHEM_MMFF94_ENERGY> 106.0933 > <PUBCHEM_FEATURE_SELFOVERLAP> 51.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18335419015766883465 10165383 225 13624666943863778905 10928967 22 18200313363556723047 11578080 2 18264465352705109776 11796584 16 18201997707763340223 12363563 72 17632858637674948057 12403259 118 10087640377741629935 12553582 1 18339657654160614586 12644460 14 13470681534647566754 12788726 201 18120949312461265136 12892183 10 12247397951557321351 13544653 18 16702296845525845641 13583140 156 15553320281671497280 13782708 43 17417257516473809678 14848178 5 17775281668771386951 14950920 106 13758355557240950039 14957384 54 12468638390857632942 15163728 17 11747486160794262967 15342816 4 18413387644308282802 17349148 13 18041555845925393368 1813 80 17846499270475128321 18186145 218 15719114634463520593 192875 21 17968375641878111544 193927 3 17846218882046126015 19862831 5 17676210126200163712 200 152 18114462262728999992 20626108 58 18338221730671766066 20775438 99 17474362044020789935 20775530 9 17554882548918819943 21864079 5 12179850536509413687 22182313 1 17460885243977682281 22393880 68 18408606954733832076 23379529 103 18128823130324189967 23557571 272 17845360060100937752 23559900 14 17560244609434167624 238 59 17896885567353983809 2748010 2 16962966038687882105 2838139 119 13118542079412447183 3004659 81 18411983567843497247 3009799 131 15792006728716993762 392239 28 14692561096844026694 394222 165 13324025572589296395 44062 13 18341889697937355431 458136 41 12751232619472424920 463206 1 18339634642185635795 5161694 15 15791739581017744744 57724786 102 15358276878732754326 7471813 234 17822846469201410458 7808743 9 8357964610987072323 7970288 3 17917721244129368359 > <PUBCHEM_SHAPE_MULTIPOLES> 458.69 9.69 2.6 1.89 1.24 0.13 -0.34 7.94 -3.36 1.72 -0.29 -2.05 0.33 -1.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 1020.879 > <PUBCHEM_SHAPE_VOLUME> 244.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM027964: 4-Hydroxy-2,3,9-trimethoxypterocarpan
