Toggle navigation
YMDB
Browse
Metabolites
Pathways
Classes
Proteins
Reactions
Search
ChemQuery Structure Search
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About the Yeast Metabolome Database
Statistics
S. cerevisiae Numbers and Stats
Data Sources
Other Databases
Wishart Research Group
TMIC Wishart Node
Contact Us
compounds
proteins
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for #
193735 -OEChem-09042100303D 62 63 0 1 0 0 0 0 0999 V2000 4.6718 1.6578 -1.9946 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0366 3.2350 0.0737 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7918 0.0420 0.7843 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 -2.7022 3.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7270 -0.0858 3.6839 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7087 1.4384 -0.7116 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1007 2.0004 -1.3195 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8836 0.1635 -2.5754 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1819 2.6694 -2.9891 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6730 -4.1049 -0.8551 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2598 2.8150 -0.9239 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0052 3.6182 1.4767 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 2.9598 0.7896 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8005 0.3317 -1.7327 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3027 1.8561 -0.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3207 4.2860 -1.1023 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1433 3.6558 0.9958 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8646 -2.0895 0.3078 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7663 -3.2841 -1.5618 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3310 -2.3399 1.2288 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3907 -4.7481 -2.6264 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2027 -1.2171 0.1481 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6954 -1.7877 1.9862 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3632 -0.5202 2.4819 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4307 -1.2336 1.3479 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0426 0.4729 1.3691 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1001 0.4994 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4032 -2.5969 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5293 -2.5288 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4399 -3.3301 -0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5586 -4.0640 -1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 -1.7255 1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 1.8843 0.1036 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7081 2.3576 0.8665 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5117 -0.6420 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7592 0.5007 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4829 2.5566 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 -2.2852 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -0.6440 2.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6591 -1.0500 2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8783 1.4860 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0683 0.7901 0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1954 -0.4827 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2437 -2.9163 3.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1463 0.7511 3.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5563 -2.2662 -1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9912 -2.4299 2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0171 -1.6926 2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8150 1.8512 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4571 1.6739 1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5104 -4.7409 -3.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1534 -5.2768 -3.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8468 2.2677 -1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3862 0.0452 -3.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6016 -0.2903 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2973 -1.3878 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 1.6278 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 3.3406 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1111 2.5496 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2606 4.2364 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1683 1.7231 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4074 4.6538 -1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 2 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 23 1 0 0 0 0 4 44 1 0 0 0 0 5 24 1 0 0 0 0 5 45 1 0 0 0 0 6 27 1 0 0 0 0 7 53 1 0 0 0 0 8 54 1 0 0 0 0 10 31 2 0 0 0 0 11 33 1 0 0 0 0 11 59 1 0 0 0 0 12 34 1 0 0 0 0 12 60 1 0 0 0 0 13 37 1 0 0 0 0 14 36 2 0 0 0 0 15 61 1 0 0 0 0 16 62 1 0 0 0 0 18 25 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 29 2 0 0 0 0 19 30 1 0 0 0 0 20 28 1 0 0 0 0 20 32 1 0 0 0 0 20 47 1 0 0 0 0 21 31 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 32 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 30 2 0 0 0 0 29 46 1 0 0 0 0 30 31 1 0 0 0 0 32 48 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 33 49 1 0 0 0 0 34 37 1 0 0 0 0 34 50 1 0 0 0 0 35 36 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 37 57 1 0 0 0 0 37 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 193735 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 41 25 15 3 18 43 11 38 61 17 35 16 34 47 45 54 24 33 22 72 70 67 52 10 71 73 30 48 59 28 60 32 65 46 68 14 49 23 56 63 64 51 8 36 21 42 66 53 31 12 20 27 19 13 62 39 26 40 58 7 57 1 2 9 44 29 37 4 50 55 69 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 50 1 1.51 10 -0.57 11 -0.68 12 -0.68 13 -0.55 14 -0.57 15 -0.77 16 -0.77 17 -0.7 18 0.05 19 -0.57 2 1.51 20 -0.53 21 -0.8 22 -0.7 23 0.28 24 0.28 25 0.54 26 0.28 27 0.28 28 -0.07 29 0.04 3 -0.56 30 0.14 31 0.72 32 0.44 33 0.34 34 0.28 35 0.31 36 0.45 37 0.28 4 -0.68 44 0.4 45 0.4 46 0.15 47 0.4 48 0.06 5 -0.68 51 0.37 52 0.37 53 0.5 54 0.5 59 0.4 6 -0.55 60 0.4 61 0.5 62 0.5 7 -0.77 8 -0.77 9 -0.7 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 25 1 10 acceptor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 20 donor 1 21 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 18 19 29 cation 3 20 22 32 cation 4 1 7 8 9 anion 4 2 15 16 17 anion 5 18 19 28 29 30 rings 5 3 23 24 25 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 37 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 49 > <PUBCHEM_CONFORMER_ID> 0002F4C700000005 > <PUBCHEM_MMFF94_ENERGY> 10.0137 > <PUBCHEM_FEATURE_SELFOVERLAP> 127 > <PUBCHEM_SHAPE_FINGERPRINT> 11513181 2 18200877279513185383 12788726 201 18192984048968190643 14114211 80 18129119869619360433 15297060 5 18129676200669787992 19319366 153 17894909646486028464 20764821 26 18197502826782248487 21223535 225 17970918980352304788 22113638 7 18338778096957228633 23559900 14 17909828739158377133 6287921 2 17839178511682969953 6608658 132 18265326386420695735 > <PUBCHEM_SHAPE_MULTIPOLES> 656.2 10.49 6.47 2.75 0.82 1.79 0.52 -8.51 -3.3 3.71 -2.86 -3.98 0.93 -3.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 1325.96 > <PUBCHEM_SHAPE_VOLUME> 384.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for #<Compound:0xb132b610>