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 CHEM041681: Gomisin D
3085191 -OEChem-10181916173D 72 76 0 1 0 0 0 0 0999 V2000 -0.5865 2.0168 0.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0887 2.5139 -2.3807 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2391 -1.0361 1.5503 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2162 3.1683 2.8335 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5375 -2.4642 0.2719 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8639 -2.4319 -2.1076 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2755 -2.8412 0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2789 2.3611 2.2515 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9122 0.0878 1.1746 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8269 -2.4564 1.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7253 2.4949 -1.9335 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1321 1.6073 -2.9031 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7468 2.0771 -0.4242 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2820 0.1109 -2.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 0.8177 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6258 -0.6892 -2.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2197 3.9580 -1.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3731 -0.7783 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -0.4756 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1238 2.1239 -4.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0953 1.9834 2.0213 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2019 0.7413 2.9710 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4060 -1.2348 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8037 -1.2301 -2.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8627 0.9771 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6714 2.1449 1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7701 -1.5639 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4100 -0.6150 2.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5190 -1.8260 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7038 -1.8280 -1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6314 -0.1124 0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0819 -1.3852 0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1758 2.0639 0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3290 0.9148 4.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3847 -2.8400 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4859 -3.5704 -0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9346 0.0246 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7739 -2.8090 2.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 1.6846 -2.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2623 2.8984 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3403 -0.0359 -2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 -0.2979 -3.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 4.0248 -1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7728 4.5868 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3913 4.4208 -2.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 2.1043 -4.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 1.5004 -4.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5170 3.1409 -4.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2653 0.6720 3.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1294 2.9794 -3.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0055 -1.1750 -3.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3045 1.9715 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5994 -1.3948 3.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3130 -0.5461 1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0952 3.0007 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1113 1.2455 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1769 2.0615 1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3736 0.0505 4.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1662 1.7954 4.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3062 1.0124 3.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2277 3.9427 2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3697 -2.3809 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5010 -3.9298 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -3.9908 -0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3446 -2.9496 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -4.3938 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7802 0.7987 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9546 -0.9636 -0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8972 0.1996 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7509 -3.0645 2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1490 -1.9896 3.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4106 -3.6843 2.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 26 1 0 0 0 0 2 11 1 0 0 0 0 2 50 1 0 0 0 0 3 23 1 0 0 0 0 3 28 1 0 0 0 0 4 21 1 0 0 0 0 4 61 1 0 0 0 0 5 29 1 0 0 0 0 5 35 1 0 0 0 0 6 30 1 0 0 0 0 6 35 1 0 0 0 0 7 27 1 0 0 0 0 7 36 1 0 0 0 0 8 26 2 0 0 0 0 9 31 1 0 0 0 0 9 37 1 0 0 0 0 10 32 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 25 2 0 0 0 0 16 18 1 0 0 0 0 16 24 2 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 27 2 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 21 33 1 0 0 0 0 22 28 1 0 0 0 0 22 34 1 0 0 0 0 22 49 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 24 51 1 0 0 0 0 25 31 1 0 0 0 0 25 52 1 0 0 0 0 27 32 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 31 32 2 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3085191 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 4 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.43 10 -0.36 11 0.28 13 0.42 14 0.14 15 -0.14 16 -0.14 2 -0.68 21 0.34 23 0.08 24 -0.15 25 -0.15 26 0.66 27 0.08 28 0.28 29 0.08 3 -0.36 30 0.08 31 0.08 32 0.08 35 0.56 36 0.28 37 0.28 38 0.28 4 -0.68 5 -0.36 50 0.4 51 0.15 52 0.15 6 -0.36 61 0.4 7 -0.36 8 -0.57 9 -0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 10 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 5 6 29 30 35 rings 6 15 19 25 27 31 32 rings 6 16 18 23 24 29 30 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 38 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 002F138700000001 > <PUBCHEM_MMFF94_ENERGY> 181.4755 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.227 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 16818848105874476137 11578080 2 16836503294920705189 11582403 64 15264235515722176104 12156800 1 17559702652727170292 12160290 23 17244705555371636382 12788726 201 18131058372838254890 131258 38 17336433798994150198 133893 2 17460899502757096645 13642711 20 11598911486436772976 13911987 19 17531814675135704150 14028597 1 17907880722170716929 14068700 675 18129367370945972942 16114785 44 17459743710057773756 22121540 332 15337746823726367227 23419403 2 17765103528018581989 23559900 14 17680967893745614087 244849 19 15937533864909575184 27425 322 15951691185820419641 3380486 145 18114461146074997748 3380486 77 17912931874652214855 3493558 16 18270104726858688589 35225 105 17613438839692991071 469060 322 18115009871397155152 484985 159 18128519497663634734 57527306 92 16842750818863543105 > <PUBCHEM_SHAPE_MULTIPOLES> 723.33 6.91 4.36 4.13 5.73 1.83 1.23 -5.36 2.62 1 -2.03 -4.73 1.48 -2.47 > <PUBCHEM_SHAPE_SELFOVERLAP> 1579.701 > <PUBCHEM_SHAPE_VOLUME> 389.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM041681: Gomisin D
