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Showing structure for FDB010973 (Tryptophol)
10685 -OEChem-09032120413D 23 24 0 0 0 0 0 0 0999 V2000 -3.4179 0.0263 -1.0809 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 -1.9858 0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9888 -0.2158 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 0.2306 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0966 -0.8995 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 0.6266 0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 -1.5827 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 1.4915 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9440 1.1355 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 -0.8314 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3285 1.5748 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0614 0.4299 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8134 1.4858 1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8143 0.0427 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8056 -2.3058 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5283 -2.9423 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4097 2.3941 0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3179 1.7484 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8006 1.7349 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0305 -1.7221 -0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8189 2.5446 -0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1184 0.5177 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9889 -0.5014 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 23 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 10 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10685 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.68 10 -0.15 11 -0.15 12 -0.15 15 0.15 16 0.27 17 0.15 2 0.03 20 0.15 21 0.15 22 0.15 23 0.4 3 -0.18 5 -0.15 6 0.18 7 -0.3 8 -0.15 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 2 cation 1 2 donor 5 2 3 4 5 7 rings 6 4 5 8 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 000029BD00000001 > <PUBCHEM_MMFF94_ENERGY> 16.8332 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.537 > <PUBCHEM_SHAPE_FINGERPRINT> 11206711 2 18124041392497630294 12138202 97 18261956361384615407 124424 183 17895192177913709360 13380535 76 18411698815943960842 14325111 11 18410578396188560649 14897335 6 18340200890583457432 14911166 2 18339653256546613526 15279308 100 18335708251565076340 15775835 57 18411983533684361709 16945 1 18339090293481540786 17844478 74 18042989724893920035 18186145 218 18341618083472242005 21040471 1 18339652251455713792 23402655 69 18342171125379444165 23552423 10 18119257396347013090 23559900 14 18198926815696705228 25 1 18335986346428794701 2748010 2 18268162022550173034 5084963 1 18130786741720436041 528886 8 18411420605078942416 63268167 104 18341054021032535889 > <PUBCHEM_SHAPE_MULTIPOLES> 236.1 4.67 1.79 0.82 1.44 0.3 -0.03 -1.49 -1.21 -0.32 0.07 0.43 -0.05 0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 509.368 > <PUBCHEM_SHAPE_VOLUME> 131.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB010973 (Tryptophol)