Toggle navigation
ECMDB
Browse
Metabolite Browse
Protein Browse
Reaction Browse
Pathway Browse
Class Browse
Concentration Browse
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
Sequence Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ECMDB
Citing ECMDB
Documentation
Statistics
E. Coli Numbers and Stats
Other Databases
Wishart Research Group
TMIC Wishart Node
Contact Us
compounds
proteins
pathways
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 #
14181 -OEChem-03241917103D 38 39 0 1 0 0 0 0 0999 V2000 3.5255 1.6508 0.1058 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5067 -1.2597 1.1311 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0798 -4.1016 0.1998 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1386 -3.4264 -1.2162 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7706 0.3211 0.6387 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5039 2.2586 -0.9906 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7244 1.0485 -0.7967 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9583 2.6066 1.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9096 3.7105 -0.3942 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 -0.8066 0.3841 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6894 3.1392 -0.3424 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 -2.8643 -0.5106 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2776 -2.3875 -0.7983 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6566 -1.7812 0.4264 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6854 -1.8193 0.5490 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3297 -0.6326 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4234 0.4749 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0447 -1.1923 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4056 1.4420 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0690 -0.2684 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7414 1.0619 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0441 2.8259 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -3.0208 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 -1.6114 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3351 -2.1822 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 -2.5852 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6322 -0.1461 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -1.0048 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9953 -4.3545 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1044 -4.1323 -0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3656 0.6677 0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2366 -2.2419 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1062 -0.5781 0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5441 1.7848 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7139 3.1206 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3943 1.6622 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0755 2.4837 -0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4092 4.1000 -0.5129 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 7 36 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 37 1 0 0 0 0 11 38 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 1 10 1 M END > <PUBCHEM_COMPOUND_CID> 14181 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 60 57 37 86 66 15 76 49 14 55 38 40 72 33 27 50 87 70 24 59 84 58 12 71 67 80 19 32 89 63 85 83 54 29 48 36 51 79 4 69 10 43 17 81 11 45 82 26 5 23 6 75 88 56 21 42 16 65 74 41 47 62 53 78 68 8 61 39 46 9 52 18 31 73 13 25 77 35 7 34 44 20 28 64 30 22 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 1.51 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 0.5 37 0.37 38 0.37 4 -0.68 5 -0.55 6 -0.77 7 -0.77 8 -0.7 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> 0000376500000001 > <PUBCHEM_MMFF94_ENERGY> 29.073 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.024 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18410007766960065229 10608611 8 18050004390167888083 10616163 171 18407763625005010081 10670039 82 18261405472385313588 10871710 139 18050850223430444966 1100329 8 17618222149598510187 11221954 11 18263087612968259177 11578080 2 16516798135798570543 116883 192 16324283313288430326 12173636 292 18268144434638270014 12403260 363 18265319621673260843 12553582 1 17400653013233780868 13140716 1 18120096087448481889 138480 1 17690279309554071236 14026960 21 18410015412060127795 14223421 5 18263932033840852385 14251757 17 17985852366570027622 14251757 5 18048621479745354404 14466204 15 18265327305960506514 14648413 74 18050569534622945827 14787075 74 17534630605470496307 14790565 3 18267315390302977785 17492 54 18265600152073391975 17980427 23 17689397565547733131 19591789 44 18049729808581811659 19930381 70 18410291398105713241 20567600 299 17909817748300546168 20621476 13 17688018713458083684 21524375 3 18411422808471356130 21618674 68 18339079285818029599 21860390 5 17478601313657740749 22113638 7 18119809368021680493 23227448 37 18055070127683252388 23557571 272 17697324271854315488 23558518 356 18115596937454767633 23559900 14 17979907221009165291 238 59 17904448871529012317 350125 39 18338805493994408194 3524813 1 18343021137782466504 44154327 71 18336831990865764677 5939293 188 17760922940160029154 6287921 2 18268159664502461805 7097593 13 17246943044396989795 7364860 26 18123753054115662118 81228 2 17693648629804266322 9709674 26 18122343467914762591 9981440 41 18334574646386769506 > <PUBCHEM_SHAPE_MULTIPOLES> 399.68 6.97 4.98 0.92 2.29 0.45 0.01 -5.62 -0.33 0.62 0.9 0.35 0.12 0.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 825.499 > <PUBCHEM_SHAPE_VOLUME> 232 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for #<Compound:0x9bceb030>