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Showing structure for #
14180 -OEChem-03112021433D 37 38 0 1 0 0 0 0 0999 V2000 3.5269 1.6591 0.0480 P 0 0 2 0 0 0 0 0 0 0 0 0 0.4965 -1.2511 1.1104 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0428 -4.1016 0.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1904 -3.4234 -1.2021 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7619 0.3149 0.5788 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8900 0.9797 -0.5447 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 2.5001 1.2479 O 0 5 0 0 0 0 0 0 0 0 0 0 2.7535 2.2679 -1.1015 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9140 3.7274 -0.4006 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 -0.7908 0.3902 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6962 3.1449 -0.3742 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0920 -2.8689 -0.5295 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3187 -2.3865 -0.8018 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6344 -1.7829 0.3939 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7060 -1.8080 0.5472 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3037 -0.6422 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 0.4875 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0628 -1.1693 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 1.4587 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0842 -0.2410 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7530 1.0861 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0513 2.8392 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6781 -3.0338 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3133 -1.6150 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 -2.1828 1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0782 -2.5678 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6016 -0.1502 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 -1.0175 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9596 -4.3579 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1513 -4.1254 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3795 0.6745 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2577 -2.2166 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1220 -0.5447 0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5535 1.8125 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8584 0.5625 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 2.4860 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 4.1032 -0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 12 1 0 0 0 0 3 29 1 0 0 0 0 4 13 1 0 0 0 0 4 30 1 0 0 0 0 5 16 1 0 0 0 0 6 35 1 0 0 0 0 9 22 2 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 18 2 0 0 0 0 11 22 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M CHG 2 7 -1 10 1 M END > <PUBCHEM_COMPOUND_CID> 14180 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 62 54 61 70 68 91 22 39 73 78 94 89 82 5 17 7 95 56 85 43 31 34 16 67 60 63 57 64 53 46 50 76 72 88 59 69 9 45 30 52 6 83 23 55 35 3 86 27 15 10 96 44 87 29 32 92 77 49 48 90 28 66 58 75 38 93 47 36 21 42 4 81 84 25 40 65 24 37 79 20 80 26 12 33 71 13 19 8 14 74 41 11 18 51 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 1.44 10 -0.21 11 -0.8 12 0.28 13 0.28 14 0.28 15 0.77 16 0.28 17 0.21 18 0.21 19 0.09 2 -0.56 20 -0.15 21 -0.15 22 0.54 29 0.4 3 -0.68 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.5 36 0.37 37 0.37 4 -0.68 5 -0.55 6 -0.77 7 -0.95 8 -0.95 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 6 7 8 anion 5 2 12 13 14 15 rings 6 10 17 18 19 20 21 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> 2 > <PUBCHEM_CONFORMER_ID> 0000376400000001 > <PUBCHEM_MMFF94_ENERGY> 42.273 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.028 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18410008862208374229 10608611 8 18049724014697536947 10616163 171 18335706030945989641 10670039 82 18261406571902235636 10871710 139 17978793733220198150 1100329 8 17617941769854310243 11221954 11 18263087608683860865 11578080 2 16444739446607279111 116883 192 16324000738868598678 12173636 292 18268424814387777174 12403260 363 18265319617351880851 12553582 1 17472709499180676452 13140716 1 18119534228422119425 138480 1 17618221711215868780 14026960 21 18409733932783162083 14223421 5 18263932029535342093 14251757 17 17985851267063674542 14466204 15 18265328401166636954 14648413 74 17978511936295318851 14790565 3 18339372984346173977 17492 54 18265881622786777367 17980427 23 17689397561273877827 19591789 44 18049729808565948433 19930381 70 18410292493327654953 20567600 299 17909817748300552656 20621476 13 17615960019934908228 21524375 3 18411705387244099346 21618674 68 18339079285823284871 21860390 5 17406543715351245253 22113638 7 18119809363705620693 23227448 37 18055351598354452748 23419403 2 14816085399659303139 23557571 272 17697326466582610096 23558518 356 18115596937423138601 23559900 14 17979626841275501851 238 59 17904449971067000861 350125 39 18338805493999676442 3524813 1 18343020033970596696 44154327 71 18336833081871951365 5939293 188 17688583871129585778 6287921 2 18267879293332365765 7097593 13 17246661569414997891 7364860 26 18123754153653644190 7808743 9 18050286166061835184 81228 2 17693646430759879306 9709674 26 18122061992943359151 9981440 41 18334574646360395738 > <PUBCHEM_SHAPE_MULTIPOLES> 399.68 7.08 4.97 0.92 2.75 0.5 0 -5.75 -0.44 0.45 0.96 0.33 0.1 0.45 > <PUBCHEM_SHAPE_SELFOVERLAP> 826.371 > <PUBCHEM_SHAPE_VOLUME> 231.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0x9fbc32bc>