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Showing structure for FDB012306 (L-Arabinose)
5460291 -OEChem-10181900233D 20 19 0 1 0 0 0 0 0999 V2000 0.2711 -1.5965 0.1898 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5749 1.4744 -0.5591 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3526 0.8258 1.2317 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6482 -0.1540 0.3592 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4934 -0.3075 0.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 -0.3244 -0.4194 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2912 0.2357 0.0900 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2519 0.5906 -0.1654 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4538 -0.7250 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5532 -0.0191 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0236 -0.5000 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2431 0.4402 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1204 1.5533 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3006 -1.6899 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6083 -0.8931 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3686 -1.4506 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6174 -0.1900 -1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6233 1.3052 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0433 1.4971 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7763 0.7054 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 7 1 0 0 0 0 2 18 1 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5460291 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 20 11 14 5 9 23 7 21 13 4 12 19 3 6 10 2 17 18 16 22 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 10 0.45 16 0.4 17 0.06 18 0.4 19 0.4 2 -0.68 20 0.4 3 -0.68 4 -0.68 5 -0.57 6 0.28 7 0.28 8 0.34 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0053514300000001 > <PUBCHEM_MMFF94_ENERGY> 13.8875 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.695 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18040441013838120175 10857977 72 18335698407726614297 11062470 55 9079116643956290591 12897270 3 18335136496970662397 12932764 1 18272078401047441015 14325111 11 18408042896736831380 21040471 1 18408598162956882254 23235685 24 18113899377121057471 29004967 10 16774085059394232030 5084963 1 18341614836376674404 > <PUBCHEM_SHAPE_MULTIPOLES> 176.45 4.9 1.14 0.81 0.48 0.03 0.09 0.4 0.12 0.22 -0.01 -0.21 -0.13 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 331.309 > <PUBCHEM_SHAPE_VOLUME> 109 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012306 (L-Arabinose)