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Showing structure for T3D4855: Hexylresorcinol
3610 -OEChem-09042104433D 32 32 0 0 0 0 0 0 0999 V2000 -1.1392 -2.2816 -0.0491 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8874 0.4986 0.9179 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8115 -0.0528 -0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3992 0.1296 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8714 0.1970 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3410 -0.0874 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2832 0.0477 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0556 0.0550 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3396 0.3286 0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7227 -1.0505 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 1.3072 -0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0147 -0.9010 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 1.4568 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6263 0.3526 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 -1.0691 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9663 0.6403 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 1.1382 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2428 -0.5732 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 -0.5076 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7466 1.2067 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 0.6552 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4752 -1.0526 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4226 -0.9675 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4234 0.7391 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3414 0.2149 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2481 1.3493 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 -0.3657 1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1329 2.1748 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5399 -1.7654 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4170 2.4359 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1765 -2.2093 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2060 -0.3655 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 31 1 0 0 0 0 2 14 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 28 1 0 0 0 0 12 14 2 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3610 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 39 48 54 10 35 20 26 51 50 6 55 42 53 2 25 56 22 46 9 36 37 41 11 5 43 21 30 24 14 31 47 23 44 29 38 49 12 45 7 16 27 33 32 8 34 3 28 19 52 40 18 13 17 4 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.53 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 0.08 2 -0.53 28 0.15 29 0.15 30 0.15 31 0.45 32 0.45 6 0.14 8 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 donor 1 2 donor 1 9 hydrophobe 5 3 4 5 6 7 hydrophobe 6 8 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 9 > <PUBCHEM_CONFORMER_ID> 00000E1A00000001 > <PUBCHEM_MMFF94_ENERGY> 21.3941 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 15625932184251846512 12236239 1 17240486913675689484 12251169 10 18334296478603227132 13214271 11 17489587874634842709 13288520 33 11241970378033462337 13551218 46 17895469224885237346 14350574 20 13551193290723711406 15042514 8 18263089967075132603 15048467 5 14907907038077234969 15375462 189 17530675511979344128 15501527 16 18344144800295956864 1813 80 16298674884956518046 187816 3 11095882657607753053 19050596 39 18187083996748114916 200 152 13984660360695251188 20279233 1 17988932171363753942 20300324 65 9943809997463097414 20374829 77 7997684273096553893 20645464 45 18201725054564871199 20645477 56 18412824681512105780 20645477 70 12901812897544759208 20767249 213 16774077379718536576 20828058 44 18334010606059936094 20871999 31 9871475279398126827 21637258 2 15574719153006898137 22926399 37 14764629707035101491 2297311 6 18337403660199097700 23402539 116 18413383250730702317 23402655 69 12751246882678857378 23403322 49 11674873390472400664 2748010 2 17828221895914005701 42 15 18040998440806412108 449060 50 18342176652975597068 5104073 3 18262527025284086152 57265010 4 18410011056963127306 5924683 9 18129090289963821910 > <PUBCHEM_SHAPE_MULTIPOLES> 276.37 11.67 1.34 0.93 17.54 0.41 0.02 -1.97 -4.57 -1.41 0.05 0.16 -0.06 0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 552.87 > <PUBCHEM_SHAPE_VOLUME> 164 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4855: Hexylresorcinol