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Showing structure for #
12296 -OEChem-10201915583D 21 20 0 0 0 0 0 0 0999 V2000 3.3388 0.3033 0.0967 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6095 0.0353 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2979 -0.6189 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9509 0.1805 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8023 1.4393 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7986 -0.8479 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2187 -0.4915 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5881 0.1134 1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 -1.6238 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 -0.7496 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9112 1.1924 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 0.3035 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 1.4360 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0623 2.1406 0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7891 1.8346 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6955 -1.8493 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 -0.9530 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7371 -0.4217 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 -0.5851 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3384 -1.4861 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1310 -0.1485 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 21 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 8 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12296 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 5 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 21 0.4 7 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 1 donor 3 2 5 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 0000300800000001 > <PUBCHEM_MMFF94_ENERGY> 3.4532 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 16660358199446259367 12932764 1 17561073709641217670 14325111 11 18411419484103092394 14390081 3 18410572855765131792 15310529 11 18343580724591625094 16714656 1 18412826906247136215 23552423 10 18188776020030431010 23552449 1 18410291385136376309 29004967 10 16558755602414265050 3248919 1 17095251306303375666 5460574 1 8430319030341115394 > <PUBCHEM_SHAPE_MULTIPOLES> 138.19 4.69 1.13 0.65 2.57 0.29 0 -0.18 -0.07 -0.74 -0.09 -0.05 0 0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 239.379 > <PUBCHEM_SHAPE_VOLUME> 92.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xb3d666a0>