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Showing structure for FDB093738 (N-Acetyl-S-allylcysteine)
152467 -OEChem-12242200053D 26 25 0 1 0 0 0 0 0999 V2000 1.5262 -0.1130 -0.4338 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 2.1173 -1.2633 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4370 2.9085 0.6353 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8365 -1.6121 1.2001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7414 -0.3010 -0.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0305 0.5598 0.5300 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3237 -0.0280 0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9092 1.9770 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5871 -1.3175 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9203 -0.7893 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2200 -2.0452 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0987 -0.9736 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2837 -0.3830 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6508 0.6401 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1875 -1.0385 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7638 0.5921 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6009 -0.1568 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -0.1170 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 -1.7613 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7241 -2.9452 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9517 -1.3933 -1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4562 -2.3397 -1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9913 -1.6506 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3089 3.0398 -1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1062 -0.5680 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4546 0.2905 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 24 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 152467 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 38 43 14 26 39 31 4 32 21 42 41 33 40 20 28 30 7 2 24 18 9 45 23 19 5 36 12 22 15 44 35 29 17 8 3 10 34 27 25 11 13 16 6 37 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.46 10 0.37 11 0.06 12 -0.29 13 -0.3 17 0.37 2 -0.65 23 0.15 24 0.5 25 0.15 26 0.15 3 -0.57 4 -0.57 5 -0.73 6 0.36 7 0.23 8 0.66 9 0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 2 3 8 anion 4 1 7 10 12 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0002539300000001 > <PUBCHEM_MMFF94_ENERGY> 17.749 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.581 > <PUBCHEM_SHAPE_FINGERPRINT> 12841375 25 18338797930852671755 18534176 82 18199178495361728164 200 152 18186519925560575678 20645477 70 17762033838369378863 20711985 327 18129667529141048159 20711985 344 18335968784439344953 20871998 22 18269267048831626193 20871999 31 18335408046425697237 21061003 4 17131830971537941498 21339142 36 18341606014540345741 21426921 1 18339362959760005972 22959321 105 18412262797111299052 23380061 127 18334857178410509950 23402539 116 18260550022036618770 23557571 272 18342463595466891388 23598294 1 18338230462393078658 3268164 11 18260550000735648118 6049 1 17845923066468766816 81228 2 18337678507719471553 > <PUBCHEM_SHAPE_MULTIPOLES> 248.79 7.57 2.5 1.06 10.78 1.72 -0.03 -5.18 -1.09 -2.59 -0.26 -0.58 -0.08 0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 458.024 > <PUBCHEM_SHAPE_VOLUME> 157.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB093738 (N-Acetyl-S-allylcysteine)