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Showing structure for CHEM045742: Methyl 3-hydroxybenzoate
88068 -OEChem-10101916383D 19 19 0 0 0 0 0 0 0999 V2000 2.4696 -0.5876 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1756 1.3865 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9309 1.6504 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 0.0001 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8337 0.9255 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0693 -1.3665 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 0.4840 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 -1.8080 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4362 -0.8828 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 0.4602 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8636 -0.2618 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6317 1.9939 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -2.1229 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6104 -2.8720 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4626 -1.2397 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1187 0.3058 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4315 -1.1958 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1174 0.3058 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0217 0.9067 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 19 1 0 0 0 0 3 10 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 88068 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 5 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.43 10 0.63 11 0.28 12 0.15 13 0.15 14 0.15 15 0.15 19 0.45 2 -0.53 3 -0.57 4 0.09 5 -0.15 6 -0.15 7 0.08 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 donor 1 3 acceptor 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0001580400000001 > <PUBCHEM_MMFF94_ENERGY> 29.8127 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18341326803291182784 12716758 59 18340481261473991915 12932764 1 17631174280303009276 13024252 1 14201112414594168735 13380535 76 18339922619663146007 14325111 11 18410574002415878752 15775835 57 18187930538564302224 16945 1 18410856525322333671 19973954 147 18266178511847250980 20201158 50 18201441359106120038 20653085 51 18335991929696375617 20871998 184 18128823117143674391 21040471 1 18410575076410747939 21501502 16 18339081621937379772 23235685 24 18340481166995293097 23402539 116 18201709648865418085 23402655 69 18196918986846917437 23463225 33 18262796251378084426 23552423 10 18116431625393203078 23559900 14 18343864391014318030 2748010 2 18339078314612017381 369184 2 18272089460677924899 5084963 1 18272088331048746179 528886 8 18338792329998728275 6333449 129 18412542119834764143 > <PUBCHEM_SHAPE_MULTIPOLES> 208.77 5.02 1.65 0.59 3.12 0.12 0 -0.51 0 -0.7 0 -0.01 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 435.137 > <PUBCHEM_SHAPE_VOLUME> 119.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045742: Methyl 3-hydroxybenzoate