Toggle navigation
T3DB
Browse
Browse Toxins
Browse By Category
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About T3DB
Other Databases
Documentation
Data Sources
Statistics
API Information
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 T3D0976: Isolan
8393 -OEChem-10171907393D 32 32 0 0 0 0 0 0 0999 V2000 -0.9228 -0.0614 -0.6231 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6674 1.3132 1.0587 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 -0.4470 -0.0434 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5008 0.1798 0.1304 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1622 -0.0351 -0.0973 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2470 -1.8748 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 0.3864 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5585 -2.2647 1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 -2.6428 -0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2069 1.4552 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 1.6415 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.4813 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8884 0.4777 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3173 0.4158 0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4295 -1.0250 -1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 -2.1718 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 -2.0345 1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4023 -3.3377 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 -1.7249 2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8738 -2.3712 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 -3.7225 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1864 -2.4303 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3470 2.5589 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 3.4745 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6784 2.5246 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0726 2.2598 -0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7713 -0.4477 1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0393 0.8662 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0397 1.1534 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1401 -0.5980 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8706 -1.9103 -0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5274 -1.3236 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 10 2 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8393 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 31 13 28 21 14 30 20 23 18 26 16 25 29 24 9 2 22 19 3 10 12 5 27 6 11 4 7 15 8 17 32 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.21 10 0.11 11 -0.15 12 0.18 13 0.78 14 0.3 15 0.3 2 -0.57 23 0.15 3 0.31 4 -0.71 5 -0.66 6 0.26 7 -0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 4 acceptor 3 6 8 9 hydrophobe 5 3 4 7 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 000020C900000001 > <PUBCHEM_MMFF94_ENERGY> 26.2355 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10980938 120 18411696599514008845 12202030 40 16589173548868399499 12553582 1 18048877386091031567 12932764 1 18335706001244748029 13083527 12 17971721489852348218 13380535 76 18263924513258113106 14251717 144 18408877460248140823 15279307 12 18272089448062289071 15442244 35 18125446302291767849 15502708 68 18334851762066521996 15669948 3 17561080332918547413 15775835 57 18201164355137785681 15852999 172 17531524398879207091 16945 1 18341343231588159916 17990270 104 18267866086139281294 201361 129 18342184361930593121 204376 136 18116996800161101076 20559304 39 18201158754299672993 20645477 70 18409441467333268367 20871998 22 18123750842513810598 21499 59 18264767851319134252 21524375 3 18265608982441827628 22445834 79 18341055103680682081 2255824 54 18409173177436748630 23419403 2 15000728878592692370 23598291 2 18271806783542836383 2748010 2 18046644548878997078 3250762 1 17680686160865085388 33824 294 18333732446444719115 474229 33 17976823412662548243 528862 383 18408878533952995950 603831 33 18058435673099896839 633830 44 18269566085697911228 7364860 26 18342742888288836326 81228 2 17114364954568915384 81539 233 18260827141657788380 > <PUBCHEM_SHAPE_MULTIPOLES> 282.01 6.06 2.75 1.07 6.47 0.99 0.19 -1.33 0.07 -3.39 0.12 0.2 0.53 -0.66 > <PUBCHEM_SHAPE_SELFOVERLAP> 567.62 > <PUBCHEM_SHAPE_VOLUME> 168.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D0976: Isolan