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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB015635 (Chlorophenol red)
20486 -OEChem-10042218193D 39 42 0 0 0 0 0 0 0999 V2000 0.0229 -4.5922 1.5614 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6258 -1.0764 -1.6283 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 2.2972 -1.7280 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 0.8502 -1.6115 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 3.3423 -1.9245 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 2.1484 -2.5570 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3889 -4.9539 -0.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3628 0.5160 0.8125 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2241 0.3095 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0957 1.2389 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5982 2.3485 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8028 -1.1144 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 0.3603 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4376 1.0847 1.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 3.3078 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2277 -2.1011 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 -0.2992 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 -1.4228 -1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7683 1.0663 1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2576 2.0406 2.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7403 3.1443 1.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7532 -3.3932 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5477 -0.2529 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4299 -2.7148 -1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1387 1.1127 1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8543 -3.7000 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0285 0.4531 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0779 0.2378 2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7870 4.1507 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6142 -1.8773 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8056 -0.8486 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3765 -0.6725 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 1.6064 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5253 1.9255 3.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3775 3.8721 2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 -2.9385 -1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4995 1.6687 2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1437 -4.9711 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 1.0489 1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 2 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 7 26 1 0 0 0 0 7 38 1 0 0 0 0 8 27 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 28 1 0 0 0 0 15 21 1 0 0 0 0 15 29 1 0 0 0 0 16 22 1 0 0 0 0 16 30 1 0 0 0 0 17 23 1 0 0 0 0 17 31 1 0 0 0 0 18 24 2 0 0 0 0 18 32 1 0 0 0 0 19 25 2 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 26 2 0 0 0 0 23 27 2 0 0 0 0 24 26 1 0 0 0 0 24 36 1 0 0 0 0 25 27 1 0 0 0 0 25 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 20486 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 10 14 22 20 5 16 15 4 3 17 12 6 7 9 18 23 19 2 13 11 21 24 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.18 10 -0.14 11 -0.01 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.18 23 0.18 24 -0.15 25 -0.15 26 0.08 27 0.08 28 0.15 29 0.15 3 1.49 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.45 4 -0.46 5 -0.65 6 -0.65 7 -0.53 8 -0.53 9 0.71 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 3 4 9 10 11 rings 6 10 11 14 15 20 21 rings 6 12 16 18 22 24 26 rings 6 13 17 19 23 25 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0000500600000001 > <PUBCHEM_MMFF94_ENERGY> 69.4849 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.674 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17401543492997852025 10764073 3 15872728404739159885 11069576 57 17841957183852177767 11578080 2 18050838923551454136 11582403 64 16413488259565745936 12160290 23 17544195338519000799 12553582 1 18049720716231829439 12788726 201 16683706006628713791 13004483 165 17547576980913719275 13140716 1 18269832167469335970 133893 2 18410008819380117931 13533116 47 18339372890341540787 13692114 37 18123752216982940843 13911987 19 17247291748544361598 14178342 30 18268144443576000169 14787075 74 18343026545499615870 14863182 85 18267294525066335127 14955137 171 17770530567559167651 16752209 62 17472410431906976198 17980427 23 16269654284595129369 17980427 26 18058998571108113132 1813 80 18118127969829090771 20567600 347 18056746861583394055 20587220 46 15450683237508687155 20600515 1 16482481187989449553 20691752 17 18270408316221709321 21033648 29 13120486020401914501 21120745 212 17478636524200663366 2255824 54 18412830166159118343 23366157 5 18342171155211677833 23419403 2 17838313208653535800 23559900 14 18188220814751877049 25222932 49 17055521712739909159 283562 15 17760101613891861730 3380486 145 17836060300521659603 352729 6 17689150536361742927 376196 1 16700603735137945185 4409770 3 17402888324383076074 469060 322 17539435140840141306 497634 4 13607694886952366882 59554788 281 18054497281940779097 9981440 41 17842266257707651816 > <PUBCHEM_SHAPE_MULTIPOLES> 533.89 6.09 5.78 2.16 1.29 9.44 -0.15 -6.83 0.82 4.6 0.36 -1.5 -0.79 0.39 > <PUBCHEM_SHAPE_SELFOVERLAP> 1162.433 > <PUBCHEM_SHAPE_VOLUME> 295 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB015635 (Chlorophenol red)