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Showing structure for FDB014853 (6,6-Dimethoxy-2,5,5-trimethyl-2-hexene)
106766 -OEChem-09042107193D 35 34 0 0 0 0 0 0 0999 V2000 -0.9544 1.0845 -0.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4789 0.1236 0.6759 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6508 -1.2365 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8064 -1.2169 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1113 0.1880 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7594 -2.2192 0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5703 -1.7629 -1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8655 -0.7966 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 0.2576 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3061 2.4243 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9845 1.3782 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7098 0.5011 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7334 1.2748 -0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 -2.2318 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 -0.6104 -1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4889 0.5303 1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -3.2028 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2178 -1.8543 1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8026 -2.3656 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6134 -1.8323 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2626 -2.7646 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5393 -1.1104 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9701 -1.4611 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 2.7531 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3166 2.6789 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6874 3.0359 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2810 1.9666 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7715 1.1240 1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5407 1.8984 0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7242 0.4866 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5368 1.4774 1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6623 -0.2552 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5761 2.2782 -0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7082 1.2563 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9707 1.1199 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 13 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 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 106766 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 18 15 7 19 2 14 13 8 5 12 10 17 21 16 11 6 3 20 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.56 10 0.28 11 0.28 12 0.14 13 0.14 2 -0.56 23 0.15 4 0.14 5 0.56 8 -0.29 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 3 3 6 7 hydrophobe 3 9 12 13 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 0001A10E00000001 > <PUBCHEM_MMFF94_ENERGY> 49.508 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.334 > <PUBCHEM_SHAPE_FINGERPRINT> 100427 49 17762617691194536020 11132069 177 18341896294384467089 12696612 119 18186807954667825788 13024252 1 17604132809604132839 13764800 53 18130237041820153514 14614273 12 18272356594716746870 15490181 7 18194396684906528727 15775835 57 18342738507506681520 16945 1 18260553298716701694 19837323 101 17561077007970476727 20525323 117 18269269222074606238 20653085 51 17918001533457318242 20671657 1 18058176024867740398 21028194 46 18271528589604628482 21296965 12 18341327778053131965 21524375 3 18270401581448725363 220403 375 18192979431508205486 22959321 45 18262817262041331964 23211744 41 18193848033094278003 23402539 116 18126547132200483287 23419403 2 17122495168635917757 23557571 272 17844519122989944942 23598294 1 18043542805039135154 2748010 2 17975696091205875084 305870 269 18044646512770824978 3248919 1 18262231252820149886 369184 2 16878494752150492358 430814 3 17916022352518760899 5084963 1 18122359990042176503 54338 74 18190732235836333383 81228 2 18268988867841935627 > <PUBCHEM_SHAPE_MULTIPOLES> 255.8 4.86 2.39 1.27 3.36 0.12 0.02 2.17 1.55 -1.47 -0.28 -0.04 -0.06 -0.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 478.034 > <PUBCHEM_SHAPE_VOLUME> 161.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB014853 (6,6-Dimethoxy-2,5,5-trimethyl-2-hexene)