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Showing structure for #
440507 -OEChem-10181905063D 80 83 0 1 0 0 0 0 0999 V2000 -6.7463 -0.1627 1.7017 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7263 2.0141 0.1028 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6227 2.7977 -0.2933 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6560 -0.8740 -0.6468 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6642 -0.8832 0.4181 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8638 0.4369 -0.8326 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1188 -0.5127 0.4694 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1005 -0.3238 -0.7381 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4245 0.3798 -0.1218 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6289 0.2288 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2938 -1.4491 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -1.7234 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5522 1.0957 -2.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0344 0.7100 -1.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9800 0.4189 0.0835 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1552 -1.2113 1.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9697 0.6938 -1.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2056 -1.3525 -0.9314 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4753 0.7325 -1.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 -1.9185 -1.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3378 0.0037 1.5359 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8876 -2.1257 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6710 -1.3003 1.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8172 -0.3557 -0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6108 -0.7172 -0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3882 1.8737 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1617 -2.3893 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0162 0.1200 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3893 0.7842 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8262 1.5659 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8589 0.6919 2.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8846 2.7521 1.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0795 1.0954 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9901 0.2165 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 0.2316 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0352 1.2035 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5856 -0.7499 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7881 -2.3947 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 -2.5896 0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4292 -2.0309 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4202 2.1828 -2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 0.7165 -2.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4039 0.3043 -2.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6429 1.5891 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 -0.4389 2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7234 -2.1569 2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 1.6615 -1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3522 -0.0482 -2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 -1.8843 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0938 1.2591 -2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8333 -2.8850 -1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3032 -2.1028 -1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7549 -1.6010 -2.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0320 0.7998 2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5064 -3.0357 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9377 -2.3263 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3861 -2.0353 -1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0611 -2.1421 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9423 -1.5251 3.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6939 -1.4352 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8940 -0.1787 -0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5700 -0.0612 -1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3561 -1.5102 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6798 -0.0842 -1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0115 -1.9338 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1097 -2.9393 0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 -3.1562 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9121 -0.3641 2.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2716 0.9026 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0049 -0.5304 1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0102 2.9487 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3839 1.4545 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1384 0.0099 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8362 1.9534 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3254 1.2383 3.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8583 0.3981 2.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4475 -0.2152 2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2780 3.3993 2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8823 2.4389 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7935 3.3600 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 68 1 0 0 0 0 2 26 1 0 0 0 0 2 71 1 0 0 0 0 3 26 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 34 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 35 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 36 1 0 0 0 0 10 19 2 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 21 1 0 0 0 0 15 24 1 0 0 0 0 15 26 1 0 0 0 0 16 23 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 25 1 0 0 0 0 18 27 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 23 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 28 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 30 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 440507 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 6 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 10 -0.28 15 0.06 17 0.14 19 -0.29 2 -0.65 21 0.28 26 0.66 3 -0.57 50 0.15 6 0.14 68 0.4 7 0.14 71 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 3 2 3 26 anion 3 30 31 32 hydrophobe 5 18 25 28 29 30 hydrophobe 5 4 6 8 13 14 rings 6 4 6 7 10 11 12 rings 6 5 7 9 10 17 19 rings 6 5 9 15 16 21 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 0006B8BB00000001 > <PUBCHEM_MMFF94_ENERGY> 110.1673 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.052 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18114463448752007020 10319926 262 17895197739754205608 10554248 39 15769500820644255700 11007060 377 18130503123560839359 12011746 2 11743836936993066951 12035758 1 18186517731143303116 12838862 33 17676199140597291997 13668630 136 7925909279475088724 13782708 43 11458425743526335992 14028597 1 16370720401314586616 14251764 18 16660652886111663822 14747282 305 12396306958849761641 14767858 380 14046023005488549936 14840074 17 16702302360622835848 14849402 71 17703507804483844624 15021287 119 14707217621170474623 15082195 135 13973967615132802890 15131766 46 17488161873180298736 15183329 4 17168152225638618670 15301273 46 18260553312698804166 15326921 28 16953077735656998917 15352257 5 7925913686264833864 15510800 12 12757420606874583816 16994733 274 17346597478532988178 18335252 114 16630811020164699808 2026 5 12035715506244456704 20511986 3 18342734105091778878 20567600 247 12540684938952130752 21033648 29 18409729560622401954 21130935 74 18334860463459891106 21267235 1 17459211658800401051 21792934 111 17895184442798954484 23081809 10 15051740750818041086 23522609 53 16010186131539481660 23559900 14 17749398074205342365 23569943 247 13984927529300177032 23576562 1 14691987232988627968 24771293 8 18336542824494508748 3004659 81 16733279992960981686 3383291 50 17822019739447446187 34797466 226 17632302255053745614 350125 39 17676501535309584333 394071 54 18059859485166474948 397830 11 18200600314463098930 4073 2 17023769907665992482 4093350 32 18059860528690547702 4169191 19 17846782948849514808 4258327 124 16630525180309005332 4403749 210 18201996676839801319 4616759 239 18260267447363769089 504579 68 13973962104078001560 5080951 261 17750221651491560431 5104073 3 18041276557129416130 513202 73 13623516953469594046 5364581 5 18264487476286951120 6328613 192 15769774671863637216 > <PUBCHEM_SHAPE_MULTIPOLES> 640.94 20.62 2.3 2.08 20.47 0.47 0.42 11.43 11.51 0.61 0.26 0.97 0.16 2.7 > <PUBCHEM_SHAPE_SELFOVERLAP> 1338.236 > <PUBCHEM_SHAPE_VOLUME> 361.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xaae09fc0>
