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Showing structure for CHEM005038: BETA-CARYOPHYLLENE ALCOHOL
61125 -OEChem-03252315083D 42 44 0 1 0 0 0 0 0999 V2000 -0.6180 2.6675 -0.9548 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8522 0.8603 -0.4768 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2139 -0.6544 -0.6024 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5872 -0.2932 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5786 1.3833 -0.2989 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9169 0.9444 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 -0.7960 -0.3053 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5839 0.4970 -1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4416 -1.7231 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9504 -1.9324 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0252 1.6437 1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3795 -0.4944 1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4148 0.4055 1.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6448 0.0555 -1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1768 -1.2319 1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2811 -1.3320 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2311 1.3660 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2964 -0.9639 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5090 1.8650 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 0.7774 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2063 0.2573 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4892 1.0945 -1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3869 -1.5405 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9782 -2.6757 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8358 -2.1842 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3626 -2.8354 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9021 2.3075 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2667 2.2160 1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 -1.4302 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3582 0.0059 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8965 0.7193 2.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5266 -0.1391 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9863 -0.8438 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 0.7557 -1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5206 0.5152 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0903 -0.8120 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4987 -1.4284 1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4405 -2.1959 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0900 -1.5586 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6412 -2.2488 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0958 -0.5997 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5238 3.0166 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61125 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 8 6 9 14 4 5 13 3 7 10 12 1 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 42 0.4 5 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 3 4 14 15 hydrophobe 4 2 3 4 6 rings 6 5 7 8 11 12 13 rings 7 2 3 5 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 0000EEC500000002 > <PUBCHEM_MMFF94_ENERGY> 60.092 > <PUBCHEM_FEATURE_SELFOVERLAP> 31.306 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 14562798967658264955 10948715 1 17242727581150564397 11132069 177 18201720643712598762 11578080 2 18129359631710883321 12423570 1 11534362466073976077 13024252 1 16371015078761710817 13172582 1 18340217378593765067 13299463 15 18337380574195792085 14181834 199 17696167580862496525 144361 1 18261945250377852899 14614273 12 18269551641801593439 14617773 55 17845385490591383537 14817 1 14012621224952622553 15001771 113 18124886912644441927 15309172 13 18339935839466981498 15775835 57 18339088094389719930 15881359 60 18191033313444644905 15906896 17 17825108104074030629 16945 1 18060424603112828322 19010151 120 18340477954486512207 19868273 325 18409735079433792228 200 152 17967529077991157102 20361792 2 18335144236311923093 20511035 2 17252605486018521959 21501502 16 18190458268784008078 21524375 3 17320692769318028844 22112679 90 17630349625397484825 22344851 341 17474389557079173152 2306618 200 18270953532127889440 23236772 104 18272940431101338371 2334 1 17907856554606098070 23402539 116 17703779353690751215 23419403 2 17198776978989351041 241688 4 18411134774773265505 2748010 2 18051408762595072886 3286 77 17060336357555278158 427121 178 16339530503487477379 430814 3 16340347358668861139 5084963 1 18272083898853467126 63268167 104 18194401319112638583 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 4.66 2.08 1.41 2.46 0.45 0.4 -1.66 -0.27 -0.65 -0.23 -0.38 0.25 -0.52 > <PUBCHEM_SHAPE_SELFOVERLAP> 677.588 > <PUBCHEM_SHAPE_VOLUME> 183.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM005038: BETA-CARYOPHYLLENE ALCOHOL