Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
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 CHEM045367: diethyl (phenylmethylene)malonate
94751 -OEChem-10101916213D 34 34 0 0 0 0 0 0 0999 V2000 -2.6485 0.8675 -0.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4740 -1.4638 0.3030 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7236 2.2698 1.2519 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4363 -1.3521 -0.9915 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1171 0.7063 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3965 0.5774 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7629 1.2479 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7827 0.1513 1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7078 0.7581 -1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6424 1.3458 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4025 -0.8453 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0674 -0.3631 1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9925 0.2437 -1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9109 1.5270 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6123 -2.8548 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6722 -0.3170 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9073 0.8983 -1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 -3.3970 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 2.2944 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3224 0.1092 2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1891 1.1926 -1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5967 -0.7999 1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4635 0.2794 -2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2479 1.4382 0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7941 2.5880 -0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 -2.9772 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -3.3901 0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6725 -0.7176 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8850 1.3806 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5783 0.9650 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0226 -0.1677 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9548 -4.4607 0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7466 -3.2688 1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7215 -2.8603 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 9 13 2 0 0 0 0 9 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 94751 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 38 7 54 59 15 52 42 43 29 57 13 24 60 46 58 31 49 45 8 10 14 61 21 17 23 26 33 39 11 47 34 9 18 3 48 22 35 27 32 51 20 2 56 40 50 36 44 25 12 55 30 16 5 28 41 19 6 4 37 53 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.43 10 0.71 11 0.71 12 -0.15 13 -0.15 14 0.28 15 0.28 16 -0.15 19 0.15 2 -0.43 20 0.15 21 0.15 22 0.15 23 0.15 28 0.15 3 -0.57 4 -0.57 5 0.03 6 0.03 7 -0.18 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 3 acceptor 1 4 acceptor 1 6 anion 6 5 8 9 12 13 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 0001721F00000001 > <PUBCHEM_MMFF94_ENERGY> 43.4237 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17632579336226164656 10756046 5 18117850016831324596 12236239 1 18040154007481686744 12293681 25 17845113838384734431 12346177 29 18342735255926508895 12553582 1 17981610682296033478 12555020 224 18338237042420320838 12788726 201 18117848917240646882 13052359 8 18335416889916729963 13140716 1 18271247247672028433 13380535 76 18342738472946612951 13538477 17 18334294284064855704 13760787 19 18041001752215790726 14115302 16 18408885135655495964 14993402 34 18334577910514668372 15885798 251 18050574233359671067 16752209 62 18336819909202480115 16945 1 18342185448641552664 17349148 13 18342170038245984709 187816 3 18272083873279251397 200 152 14261345843275392084 20279233 1 17418374688695252564 20645476 183 18187085048540270629 20871999 31 18262805189041139958 23402539 116 18200865193517522293 23419403 2 17272843458286307395 23526113 38 17345768386783762988 23557571 272 18197776807362930776 23559900 14 18343582958729129296 26918003 58 13182729334347196316 2748010 2 17985259918238105601 3071541 236 18410012134920842731 352729 6 18341905103309578669 3759504 43 18113336401772482651 58051976 100 18333733537387375014 58779409 54 18340763849137635855 69090 78 16630232645828515540 74978 22 18409731789758154464 8272917 22 17024307418480718464 9709674 26 18059582356221674278 > <PUBCHEM_SHAPE_MULTIPOLES> 346.95 8.67 2.71 1.16 1.22 2.76 0.05 -1.3 1.59 -4.2 -0.54 0.57 -0.2 0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 711.907 > <PUBCHEM_SHAPE_VOLUME> 199.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM045367: diethyl (phenylmethylene)malonate
