Toggle navigation
MCDB
Browse Metabolites
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About the Milk Composition Database
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
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 BMDB0062246 (Leucyl-Serine)
3621685 -OEChem-09042101443D 33 32 0 1 0 0 0 0 0999 V2000 0.4551 -1.3182 1.6315 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5906 2.3121 0.0511 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1869 -0.5437 0.2329 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0101 0.1293 -1.5876 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6908 -0.3742 -0.1536 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7061 -2.6978 -0.5932 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8483 -0.5845 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7849 0.9539 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5396 -1.2433 -0.5292 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3913 -1.0030 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 1.5563 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1081 1.5616 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8888 -0.0125 0.5689 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8049 1.4021 1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 -0.1382 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1344 -0.9876 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6566 -0.8584 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 1.2276 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2812 -0.9025 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4435 2.6502 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3627 1.3044 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0571 1.2167 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9152 1.3467 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0253 2.6486 0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 1.1536 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0266 -0.7295 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 -0.1336 -1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4737 -2.9261 -1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8714 -3.1199 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9782 1.5074 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7342 1.6864 1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7497 2.0699 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9447 -0.6038 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 2 32 1 0 0 0 0 3 15 1 0 0 0 0 3 33 1 0 0 0 0 4 15 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3621685 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 64 93 69 70 74 68 26 33 53 89 43 39 61 62 44 24 88 79 86 40 42 35 67 11 46 71 75 85 25 94 87 19 38 80 7 12 72 84 48 22 50 41 91 90 66 78 59 52 60 58 9 32 95 34 49 57 92 5 51 81 65 21 10 6 18 82 8 83 15 17 55 23 37 36 31 2 56 3 47 30 27 54 29 77 73 28 45 13 4 14 63 20 76 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.57 10 0.57 13 0.36 14 0.28 15 0.66 2 -0.68 27 0.37 28 0.36 29 0.36 3 -0.65 32 0.4 33 0.5 4 -0.57 5 -0.73 6 -0.99 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 3 3 4 15 anion 3 8 11 12 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0037433500000001 > <PUBCHEM_MMFF94_ENERGY> 18.1636 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.808 > <PUBCHEM_SHAPE_FINGERPRINT> 11715629 250 18343302539607394268 12162725 195 18411140203844029690 14250199 8 18338524036202867508 15276787 5 15213286552494850864 15775835 57 17988647427811533000 16945 1 18411430517763228114 18186145 218 18187933841299402162 192875 21 18334570282853282204 21028194 46 18334860553996322312 21499 59 18341609373505354190 21524375 3 18410012182555684746 21947302 44 18261404342576552082 230 275 18261401048383946380 23402539 116 18058159704134193636 23557571 272 17914622901955643182 23598291 2 17770235859292222423 25610 137 18412548725731777331 328317 168 17986949842193731928 353137 74 18409725158122693921 474 4 18261401065194823300 537710 114 18339929315532958657 6333272 397 17822577208441789602 6992083 37 17193491338652468426 7364860 26 18271811155719686950 7832392 63 17909557159686239184 81228 2 16954265418340904875 > <PUBCHEM_SHAPE_MULTIPOLES> 275.25 6.59 2.19 1.19 1.09 0.26 -0.06 -2.05 -0.55 -1.27 -0.06 0.2 -0.09 -0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 526.361 > <PUBCHEM_SHAPE_VOLUME> 168.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0062246 (Leucyl-Serine)
