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 CHEM026764: 8'-Episesaminone
53462696 -OEChem-09042104113D 45 49 0 1 0 0 0 0 0999 V2000 -1.7666 2.8312 -0.6855 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0493 3.0050 1.6344 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 0.6960 -2.4652 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3149 -1.4738 -1.1846 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0986 -2.7703 0.8353 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8700 -0.4019 0.6606 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4086 -2.7487 0.3651 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0706 2.0685 0.6597 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5326 2.2585 -0.7766 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4599 2.1846 0.5625 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5510 3.1251 -1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6425 3.1605 1.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 0.8441 0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6378 0.9431 -1.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6207 -0.0681 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9210 0.3702 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0336 0.0878 1.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5370 -0.8558 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6675 -1.1512 1.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4136 -1.5962 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7996 0.3523 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3516 -1.4373 -1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6785 -0.6204 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2585 -2.4019 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 -1.9604 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6669 -2.6863 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3267 -1.7547 0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3918 1.1083 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4918 2.7740 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8686 2.8236 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 2.9998 -2.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3332 4.1854 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 3.0647 2.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 4.1649 1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0417 0.9204 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4451 0.4630 2.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3877 3.7024 2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5740 -1.7368 2.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0570 1.3955 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 -1.7643 -1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0541 -3.4586 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7586 -2.7391 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3168 -3.5429 -1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2897 -1.8800 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4717 -1.9185 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 37 1 0 0 0 0 3 14 2 0 0 0 0 4 18 1 0 0 0 0 4 26 1 0 0 0 0 5 20 1 0 0 0 0 5 26 1 0 0 0 0 6 23 1 0 0 0 0 6 27 1 0 0 0 0 7 25 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53462696 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 16 232 240 275 238 541 86 247 230 122 217 150 74 191 285 463 90 589 218 663 429 513 667 419 312 560 222 661 612 519 262 125 476 461 641 653 18 165 126 394 619 50 219 264 164 89 239 244 21 526 642 10 1 192 148 154 151 143 280 6 172 586 2 479 553 278 36 215 364 65 66 344 141 466 9 293 342 11 13 373 380 455 658 562 415 444 671 7 323 23 606 241 173 177 3 159 535 132 362 37 464 484 94 603 170 652 493 60 129 47 272 531 301 227 160 552 441 530 49 80 510 495 51 12 62 4 145 528 75 357 289 459 149 25 135 327 108 139 418 456 134 59 431 195 555 237 120 253 61 432 489 477 639 295 197 8 258 231 131 87 257 542 333 44 533 73 303 137 409 300 259 448 556 332 202 675 55 507 234 228 83 26 167 473 179 254 226 368 470 383 140 110 39 204 322 594 77 22 35 71 600 15 103 570 43 106 31 64 271 29 614 42 401 188 266 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.56 10 0.42 11 0.28 12 0.28 13 -0.14 14 0.42 15 0.09 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.68 20 0.08 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.08 26 0.56 27 0.56 3 -0.57 35 0.15 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.36 6 -0.36 7 -0.36 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 1 8 9 10 11 rings 5 4 5 18 20 26 rings 5 6 7 23 25 27 rings 6 13 16 17 18 19 20 rings 6 15 21 22 23 24 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 2 > <PUBCHEM_CONFORMER_ID> 032FC6A800000005 > <PUBCHEM_MMFF94_ENERGY> 77.0088 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.289 > <PUBCHEM_SHAPE_FINGERPRINT> 10483366 6 7924819719687269888 11552529 35 18195809557717479530 12156800 1 17474896093096032791 12293681 25 18119779599988292189 12363563 72 18260558835040517327 12422481 6 17616293232762751017 12553582 1 18192740953628754991 12633257 1 18129393613264678376 13004483 165 18410006624646529135 13083527 12 18059292179467200129 13464514 151 8646497323003668880 13544653 18 18334862722743829750 13911987 19 17031099406806769957 14081887 123 18124318207746106394 14787075 74 18127149660894663748 14863182 85 17832991924451661345 17138139 8 15904869728569885943 19315092 285 17487331788686766051 20626108 58 18187082896603425752 20775530 9 18334587827588737362 21421861 104 17629507408233537337 21452121 199 18188215410786810765 21756936 100 14045728319240299486 23419403 2 18265591312487644204 23559900 14 18334568075023846749 2637199 183 9007061244662533679 3027735 51 17678453061243989731 3380486 145 18269005197645140585 3459 83 11242511321044113296 3797600 57 16486422117010118536 392239 28 18343019965683312082 463206 1 18263931106228903571 469060 322 17414960678846769406 513532 50 17901066967773759031 56638632 33 17844512508534938523 5924683 9 18336541595410941282 > <PUBCHEM_SHAPE_MULTIPOLES> 514.56 8.84 4.1 1.76 3.34 1.59 0.02 -10.3 1.79 -0.52 0.37 -0.46 0.59 0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 1154.609 > <PUBCHEM_SHAPE_VOLUME> 272.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM026764: 8'-Episesaminone
