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Showing structure for CHEM027286: (1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol
85195105 -OEChem-09042105063D 31 32 0 1 0 0 0 0 0999 V2000 -0.7333 -1.2322 0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 2.5970 0.3469 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5323 -0.3624 -1.0131 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6996 1.0046 -0.5408 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6685 -0.8848 0.5056 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5708 -0.2141 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 1.5463 0.7009 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1403 -0.6471 -0.9482 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3704 0.5368 -1.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8346 0.4001 1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 -2.0504 1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6293 0.1628 0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2999 -0.8565 -1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3037 1.7977 -0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6604 1.9778 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9517 -1.5445 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1010 0.2319 -2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 1.3613 -1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8933 0.6565 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4208 0.2247 2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 -2.9716 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9974 -2.2481 2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -1.8571 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2768 -0.6934 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1784 0.4394 1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2597 0.9878 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6052 -1.3299 -2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9045 -0.1223 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9609 -1.6636 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3691 2.9037 1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7648 -0.2487 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 30 1 0 0 0 0 3 8 1 0 0 0 0 3 31 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 85195105 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 5 7 3 8 1 4 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.56 2 -0.68 3 -0.68 30 0.4 31 0.4 5 0.28 6 0.28 7 0.28 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 3 6 12 13 hydrophobe 8 1 4 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 0513F96100000002 > <PUBCHEM_MMFF94_ENERGY> 51.691 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 10702982 57 16970850091093576718 12326174 3 18269821172384479053 12423570 1 17272604726391466133 13024252 1 17609542372695379390 137420 1 17410732966348445020 14128692 85 16701750465466510324 14817 1 17556009186989655508 16945 1 17894639144765604294 20511035 2 14083467328722524371 20653091 64 18200870789875258883 21922407 69 17829627062524992138 23419403 2 17688347832791143832 4369600 1 18411704274662777726 5084963 1 17839715373556856857 528886 8 17458638816819573495 68250623 7 17773324645205170797 > <PUBCHEM_SHAPE_MULTIPOLES> 249.93 2.68 1.91 1.5 0.95 0.67 0.22 -0.91 0.18 -0.65 -0.51 -0.12 -0.08 -0.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 521.716 > <PUBCHEM_SHAPE_VOLUME> 143.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027286: (1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol