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Showing structure for #
101812 -OEChem-10191921443D 34 37 0 1 0 0 0 0 0999 V2000 3.4851 -1.7610 -0.2013 P 0 0 2 0 0 0 0 0 0 0 0 0 1.0684 1.4511 0.8806 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0205 -1.5928 0.4851 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5046 -0.3504 -1.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2351 -2.8567 -1.3627 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8998 3.5935 0.9734 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6309 -2.0252 0.7257 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9434 0.4704 0.1249 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5627 1.4900 -1.0217 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2167 -1.3463 1.1147 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5630 -1.2507 0.4505 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4199 0.4504 -0.9984 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2558 -0.6408 -0.2703 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2780 0.3470 -0.8093 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3904 0.1981 0.6593 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3861 1.3580 0.3193 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8428 2.7280 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0826 -0.2486 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 1.5046 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0738 0.3993 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3541 -0.1413 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4971 -1.7766 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7131 -1.1874 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9346 0.8017 -1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.2770 1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0546 1.0066 1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1321 3.1561 -0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8346 2.6774 -0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5654 2.2329 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 -3.7912 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1936 4.4622 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7008 -2.6640 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3409 0.0383 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2663 1.2777 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 7 2 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 30 1 0 0 0 0 6 17 1 0 0 0 0 6 31 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 19 2 0 0 0 0 9 20 1 0 0 0 0 10 18 2 0 0 0 0 10 22 1 0 0 0 0 11 21 1 0 0 0 0 11 22 2 0 0 0 0 12 21 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 20 1 0 0 0 0 19 29 1 0 0 0 0 20 21 2 0 0 0 0 22 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101812 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 15 8 13 6 7 4 14 11 2 10 12 3 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 1.51 10 -0.57 11 -0.62 12 -0.9 13 0.28 14 0.28 15 0.54 16 0.28 17 0.28 18 0.11 19 0.04 2 -0.56 20 0.23 21 0.41 22 0.47 29 0.15 3 -0.55 30 0.5 31 0.4 32 0.15 33 0.4 34 0.4 4 -0.55 5 -0.77 6 -0.68 7 -0.7 8 0.05 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 12 cation 1 12 donor 1 2 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 3 10 11 22 cation 3 8 10 18 cation 3 8 9 19 cation 5 1 3 4 13 14 rings 5 2 13 14 15 16 rings 5 8 9 18 19 20 rings 6 10 11 18 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 00018DB400000001 > <PUBCHEM_MMFF94_ENERGY> 38.6479 > <PUBCHEM_FEATURE_SELFOVERLAP> 72.105 > <PUBCHEM_SHAPE_FINGERPRINT> 11405975 8 18410577275613572785 12363563 72 18198915712267507574 12403259 226 18334289834283636252 12553582 1 18196955278761191138 12596602 18 15482658062036210663 12707595 3 18340775853539547046 12730499 353 18267311017424461472 13296908 3 18334016133471933939 13533116 47 18343586270116980361 13544592 145 18261108552595020285 13675066 3 11312062062851348565 13955234 65 18342457101138814560 14289901 80 18130223869403636089 14866123 147 16682884658568971434 15219456 202 18336546126712227889 15375358 24 18116425024366176793 15502722 9 18340771545660916864 1813 80 17202500913530305660 18186145 218 17676480636505084597 19862831 5 15430042049637555299 200 152 18060696170169692823 20369508 70 18409443666045215730 20374829 77 18261108543899934875 20645477 70 18342737433675264775 20671657 53 18270403767908728362 20693207 138 18260832579133793183 21065201 7 17385438847680968363 221490 88 18335709355361102330 22182313 1 18114747156837405179 22943178 12 18261672666294726681 23419403 2 17971160718170253492 23557571 272 17749384918710380805 23559900 14 18186801395899226476 312423 11 18130240297421558193 3286 77 18335137566459847220 495365 180 18272075128625278929 5104073 3 18335706070096029217 59755656 215 18335138743613416284 6049 1 18333733519996885773 621550 34 18193837269695607985 633830 44 18335405852103603813 6669772 16 17914910949023731636 7364860 26 18412543236816567328 9709674 26 18260830457662788547 > <PUBCHEM_SHAPE_MULTIPOLES> 396.48 9.42 2.92 1.08 6.11 0.95 0.05 -2.95 0.94 -3.98 -0.34 -0.02 -0.11 1.71 > <PUBCHEM_SHAPE_SELFOVERLAP> 860.316 > <PUBCHEM_SHAPE_VOLUME> 219.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xad83a54c>
