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Showing structure for FDB019632 (xi-Campholenic alcohol)
61284 -OEChem-09042107203D 29 29 0 1 0 0 0 0 0999 V2000 4.1179 -0.1815 0.1644 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8650 -0.6739 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4214 0.1200 -0.3878 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1771 1.5529 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8924 0.4447 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7443 -0.4478 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3105 1.6506 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1505 -1.7576 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8024 -1.3139 1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3605 0.1947 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9206 0.4117 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4806 0.1661 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 2.2862 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 1.7207 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8799 -1.4700 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 -0.5251 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8451 2.5890 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3249 -2.4756 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 -2.3191 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2876 -1.3268 -2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7631 -1.7662 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0514 -2.1106 1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5563 -0.5792 2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9280 1.1289 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6613 -0.4369 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6506 -0.3021 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9866 0.4916 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 1.4201 0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1932 -1.0630 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61284 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 7 4 6 5 3 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 10 0.14 11 0.28 17 0.15 2 0.14 29 0.4 4 0.14 5 -0.28 7 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 3 2 8 9 hydrophobe 5 2 3 4 5 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0000EF6400000002 > <PUBCHEM_MMFF94_ENERGY> 24.3823 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 8046791649475145531 13024252 1 17675925404164847367 14325111 11 18338798892661504548 14713566 1 18343858931314325955 14993402 34 18343292674383740949 15310529 11 14346061027988367176 16945 1 18342444942070464333 193761 8 17836363027244477021 20645476 183 17605297205461033870 20871998 184 18272657882324950431 21501502 16 18126563663492331221 23235685 24 18113896056889687642 23402539 116 18130495362580925965 23402655 69 18123451810476010365 23552423 10 18047188836851637108 2748010 2 18123467456012649301 366044 4 18341331115495980415 369184 2 17385442128814449124 5084963 1 18187929417715156989 528862 383 17168976790476385458 528886 8 18201995508813768647 6333449 129 18272928332157249484 68250623 7 17981605176163069631 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 4.63 1.64 0.92 4.08 0.03 0.13 0.23 -0.1 -0.67 -0.05 -0.23 -0.41 -0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 436.797 > <PUBCHEM_SHAPE_VOLUME> 135.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB019632 (xi-Campholenic alcohol)