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Showing structure for CHEM026031: (+)-Neomenthyl acetate
75699 -OEChem-10012102443D 36 36 0 1 0 0 0 0 0999 V2000 -0.4273 -1.1062 0.4452 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 -2.2802 -0.8470 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3127 0.4282 -0.2715 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0190 -0.3119 -0.6527 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0524 1.4736 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3477 1.7207 0.0416 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0866 0.6708 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0514 2.4491 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4086 -0.5414 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4119 2.7177 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6486 -1.6045 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 0.2147 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5646 -1.8295 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 -2.0010 1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6603 0.9653 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2023 -0.9662 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9470 2.0719 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 0.9816 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 1.2133 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0273 0.1637 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7793 1.1831 -1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2413 3.1429 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2959 3.0548 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1056 -1.0581 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 2.2038 -0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6196 3.4506 0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0909 3.2626 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 -1.1559 -1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5332 -2.2037 -0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8146 -2.3090 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 0.8809 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5267 -0.4850 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6195 0.8048 1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6139 -1.0251 1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6802 -2.5228 2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2065 -2.6014 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 75699 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 4 3 6 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 13 0.66 14 0.06 2 -0.57 4 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 3 9 11 12 hydrophobe 6 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 000127B300000001 > <PUBCHEM_MMFF94_ENERGY> 27.606 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 17541938689512794781 108231 29 18270681944293053345 11086676 242 18122935215127954027 12138202 78 17907564075664452349 12138202 97 18338514127961248548 12532896 13 18191299377746167037 13380535 76 18127680531657554052 14817 1 10783930734698706047 16945 1 18115599144608865764 18186145 218 17979632338638832452 193761 8 18267579281066283020 20645476 183 18045234738601359260 20711985 344 18189318191005518243 20871998 184 18341899588482023326 21061003 4 18129382773115103226 21501502 16 18338233894130171180 21524375 3 17832704569505979765 22802520 49 18058459694788796366 23419403 2 17685454996060384524 23559900 14 18199180682449738458 23598291 2 17554628552926272607 2748010 2 18272374140048437174 298252 57 17057500566564281285 3071541 236 18190168014683258432 3250762 1 18341040921461826544 528862 383 17324638886605937249 576247 118 18118423944673486466 81228 2 18334576849725850241 81539 233 17540816097068887005 8809292 202 18269272353401053758 > <PUBCHEM_SHAPE_MULTIPOLES> 276.37 4.24 3.13 1.1 3.2 0.14 -0.09 0.21 -0.15 -2.84 -0.36 -0.25 0.37 0.97 > <PUBCHEM_SHAPE_SELFOVERLAP> 541.936 > <PUBCHEM_SHAPE_VOLUME> 165.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026031: (+)-Neomenthyl acetate