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 T3D2924: Methdilazine
14677 -OEChem-03112017483D 41 44 0 1 0 0 0 0 0999 V2000 2.4713 0.3139 1.5543 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6672 -0.3495 1.0656 N 0 0 1 0 0 0 0 0 0 0 0 0 0.3359 0.0037 -0.6836 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1206 0.2259 -0.5536 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4670 0.0405 -1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 -0.5860 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4008 -0.5252 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 -0.1961 -1.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1447 -1.2335 2.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1285 -1.1437 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7015 1.3356 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1456 -1.1200 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6761 1.6047 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9641 -2.3440 -1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1394 2.4464 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 -2.2582 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0403 2.9274 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7536 -3.4709 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5085 3.7588 -0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7376 -3.4291 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 3.9995 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0556 1.2838 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4043 -0.6462 -2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8314 1.0036 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0622 -1.6510 0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5935 -0.2241 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3596 0.0025 -0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5938 -1.5843 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9169 0.3284 -2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1357 -1.2321 -1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0522 -2.2923 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1968 -1.0266 2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5819 -1.0639 3.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 -2.4452 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5911 2.3303 -1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -2.2441 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7844 3.1364 1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6058 -4.3742 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0548 4.5886 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3547 -4.3012 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7473 5.0171 0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14677 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 7 6 2 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.2 10 0.1 11 0.1 12 0.1 13 0.1 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 40 0.15 41 0.15 6 0.27 7 0.27 8 0.37 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 cation 1 3 cation 5 2 4 5 6 7 rings 6 1 3 10 11 12 13 rings 6 10 12 14 16 18 20 rings 6 11 13 15 17 19 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0000395500000001 > <PUBCHEM_MMFF94_ENERGY> 75.8562 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.479 > <PUBCHEM_SHAPE_FINGERPRINT> 108634 29 17688568495104715445 1100329 8 16031550050879607223 11582403 64 16093955835332644589 11640471 11 17559954492861762633 12363563 72 18263364681504228943 12403259 327 17025678617160640609 12553582 1 18341333275516864726 12788726 201 17543344960748209819 13134695 92 18337666430070975191 13140716 1 18123469646371987240 13533116 47 18263380195706499667 13681431 1 18335991882393765148 14363568 33 18411704309439299600 14790565 3 18339075003847373168 14844126 61 17188376414771398418 14866123 147 16823332992783434083 14955137 171 18339090379713306362 1813 80 18058743381383839326 19591789 44 18339067303038920676 20600515 1 17604976027759107500 20739085 24 18342172254881593776 21524375 3 17768531942892399741 21731228 192 17833835254080561401 22182313 1 17268890409448585878 2255824 54 18341617074059780687 23419403 2 17825353389592658148 23557571 272 17692809290511149134 23558518 356 17617083712676316724 23559900 14 17676491674708419527 2748010 2 17766521744090498344 3060560 45 18339358699057665404 3091708 16 9142820178690113588 31174 14 18335715965611254515 35225 105 17114395186537790089 3729539 64 18047223940357988940 3797600 57 17413889943800660619 474 4 18199179766793087713 539174 4 17845919805987247433 576247 118 18265903449356920590 59755656 520 17620769704669920813 6442390 28 17545908360470764523 6443956 14 18338509721367007349 6786 2 17327505734236796816 7097593 13 18343310245184801491 7364860 26 18410855507515369885 81228 2 17760085112109915813 8988823 20 18338529646438088691 9709674 26 16976718206490338054 > <PUBCHEM_SHAPE_MULTIPOLES> 426.06 6.04 4.88 1.54 8.41 2.53 -0.42 -3.61 -2.52 -5.66 0.71 0.87 -0.3 1.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 913.111 > <PUBCHEM_SHAPE_VOLUME> 237.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D2924: Methdilazine
