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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB016928 ((-)-alpha-Muurolene)
101708 -OEChem-09042108413D 39 40 0 1 0 0 0 0 0999 V2000 0.2582 -0.3264 0.7218 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5065 0.3917 0.1510 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8525 0.7310 1.0210 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1682 -0.0053 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1717 1.1218 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7179 -0.5250 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9886 1.7978 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2378 -1.4649 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6398 -0.8783 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0807 1.9365 -1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 -1.7060 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 0.2795 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0227 -1.2732 1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 2.7475 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9571 -2.8269 -1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5141 -0.7721 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7882 1.1598 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5563 1.2693 1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9624 0.6953 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0104 -0.6432 2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 0.4202 -1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9778 1.8178 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5236 -1.2699 -0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 -2.1354 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0773 -0.2551 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4376 -1.5354 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2206 2.7019 -1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1247 1.1300 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8304 -0.3473 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8145 0.6535 -1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0984 -0.5897 2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9768 -1.8067 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2677 -2.0318 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 3.5790 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2077 3.1805 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0933 2.2344 -0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1028 -3.3781 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5324 -2.4345 -2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5835 -3.5388 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 1 16 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 7 1 0 0 0 0 3 18 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 10 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 12 28 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 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101708 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 6 5 7 3 1 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 0.14 10 -0.29 11 -0.28 14 0.14 15 0.14 24 0.15 27 0.15 3 0.14 5 0.14 7 -0.28 8 -0.29 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 6 12 13 hydrophobe 6 1 2 3 5 7 10 rings 6 1 3 4 8 9 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00018D4C00000002 > <PUBCHEM_MMFF94_ENERGY> 21.3166 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.333 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 17619908357583830135 11321824 6 18410009897042265527 11578080 2 18196628882384389273 12138202 97 18199750254292898364 12423570 1 12112917843520067753 12725867 57 17695603531418565687 12932764 1 18411985750087667296 13024252 1 16587749724054464657 13380535 76 17903636285455078697 14817 1 17417550088965062701 15001771 113 18193840581009527855 15490181 8 17618506475916261625 15669948 3 18410292493358933202 15852999 172 17773027553832867118 16945 1 18343578534089641378 20511035 2 17970085373484857028 20525323 117 18259704484730822448 20871998 184 18336838476372188493 21452121 199 17338139150012971079 21501502 16 18188487974291476952 21524375 3 17901659367569186553 22112679 90 18054528042680838039 23388829 49 18261958565056240228 23419403 2 17123616623082557049 23552423 10 17333090227236152015 23559900 14 17846222142474591962 257057 1 18054214694715089063 2748010 2 17979933613356462823 34934 24 17967536727201668012 53812654 25 18269569384390562433 6338986 31 18266442386121946134 69090 78 18118396254924467944 6992083 37 18199202839415735963 7364860 26 17405421590731120095 81228 2 18337095834980639546 90525 40 18336835177715713086 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 4.61 2.77 1.26 4.15 0.14 0.04 -0.99 0.31 -2.34 -0.98 -0.08 -0.2 -1.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 629.105 > <PUBCHEM_SHAPE_VOLUME> 177.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016928 ((-)-alpha-Muurolene)