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Showing structure for FDB009286 (cis-Dihydrocarvone)
443181 -OEChem-10012103063D 27 27 0 1 0 0 0 0 0999 V2000 -2.1226 -1.9632 0.1809 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 -0.0663 0.3925 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2939 1.3557 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0815 0.4377 0.2304 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1289 1.3494 1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0249 -0.9873 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4590 -0.9358 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2638 -0.0485 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4832 1.0166 -1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -0.5406 0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5441 0.3823 -1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 -0.4557 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2867 1.8270 -0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9228 1.9868 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9900 0.3083 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 1.0083 2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5198 2.3735 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3288 -2.0226 -0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0311 -0.7212 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9737 1.9876 -0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6234 1.1525 -1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1837 0.3474 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 0.0708 1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1411 -1.5804 1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3277 -0.4991 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5634 0.3887 -1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 0.7391 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 443181 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 3 12 5 6 9 11 4 7 2 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.57 10 0.14 11 -0.3 2 0.14 26 0.15 27 0.15 4 0.06 6 0.06 7 0.45 8 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0006C32D00000001 > <PUBCHEM_MMFF94_ENERGY> 16.7651 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18059856207346584730 11206711 2 18338232773322847551 12423570 1 10957900665735144537 12716758 59 18271251504000267162 12932764 1 18041292023100959268 13024252 1 15502382214042856337 15310529 11 17458356246499796537 15775835 57 17968388900205037308 161256 15 17908705377524342033 16945 1 18342746177991289385 18511873 20 17750506291621011770 20201158 50 17846774088030808436 20645464 45 17418092109548047474 20645476 183 18186812378252201014 20653085 51 17385727945781693149 21040471 1 18127140670963194800 22802520 49 17559136297112213438 23235685 24 18271526390692370153 23402539 116 18057868187175967205 23552423 10 18119251902630290736 23559900 14 18342731881126569818 2748010 2 18128248085388908625 29004967 10 16056883520242782184 3248919 1 18131355185216636140 369184 2 16878235207060328873 5084963 1 18186519929533438786 8030462 33 18059580126943658926 81228 2 17702393853112702920 9939556 21 17822007601510579590 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 4.4 1.53 1.12 2.25 0.31 0.25 0.21 0.4 -1 -0.18 0.24 -0.27 -0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 436.177 > <PUBCHEM_SHAPE_VOLUME> 131.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB009286 (cis-Dihydrocarvone)